KEGG   DRUG: Oxycodone
Entry
D05312                      Drug                                   

Name
Oxycodone (USAN/INN)
Formula
C18H21NO4
Exact mass
315.1471
Mol weight
315.3636
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01564  Opioid receptor agonist
  DG01563  mu-Opioid receptor agonist
Analgesic
 DG01984  Opioid analgesics
Metabolizing enzyme substrate
 DG01644  CYP2D6 substrate
 DG02913  CYP3A4 substrate
Remark
Same as: C08018
ATC code: N02AA05
Chemical structure group: DG00813
Product (DG00813): D00847<US> D05462<JP>
Product (mixture): D11573<US>
Efficacy
Analgesic (narcotic), Opioid receptor agonist
Comment
Opium alkaloid
Target
OPRM1 [HSA:4988] [KO:K04215]
OPRK1 [HSA:4986] [KO:K04214]
OPRD1 [HSA:4985] [KO:K04213]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Metabolism
Enzyme: CYP3A4 [HSA:1576]; CYP2D6 [HSA:1565]
Interaction
Structure map
map07039  Opioid analgesics
map07224  Opioid receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N02 ANALGESICS
   N02A OPIOIDS
    N02AA Natural opium alkaloids
     N02AA05 Oxycodone
      D05312  Oxycodone (USAN/INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Opioid
    OPRM1
     D05312  Oxycodone (USAN/INN)
    OPRK1
     D05312  Oxycodone (USAN/INN)
    OPRD1
     D05312  Oxycodone (USAN/INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D05312
Other DBs
CAS: 76-42-6
PubChem: 47207011
ChEBI: 7852
ChEMBL: CHEMBL1740794 CHEMBL656
DrugBank: DB00497
LigandBox: D05312
NIKKAJI: J9.316E
LinkDB
KCF data

ATOM        23
            1   C1z C    23.8762  -18.4036
            2   C8y C    23.8702  -17.0454
            3   C1z C    25.0479  -19.0741
            4   C1y C    22.7161  -19.0858
            5   C8y C    22.6985  -16.3692
            6   C8y C    25.0420  -16.3692
            7   C1y C    26.2139  -18.3862
            8   C1x C    25.0536  -20.4149
            9   O1a O    26.2139  -20.0187
            10  O2x O    22.0106  -17.7452
            11  C5x C    22.7219  -20.4265
            12  C8y C    22.6985  -15.0168
            13  C1x C    26.2139  -17.0395
            14  C8x C    25.0420  -15.0168
            15  N1y N    27.3797  -19.0624
            16  C1x C    23.8936  -21.0970
            17  O5x O    21.5385  -21.0911
            18  C8x C    23.8702  -14.3406
            19  O2a O    21.5211  -14.3406
            20  C1a C    28.7321  -19.0624
            21  C1x C    27.3797  -17.7324
            22  C1x C    25.0886  -17.7036
            23  C1a C    20.2830  -15.0594
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 2
            12    6  13 1
            13    6  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   11  17 2
            17   12  18 1
            18   12  19 1
            19   15  20 1
            20    5  10 1
            21    7  13 1
            22   11  16 1
            23   14  18 2
            24   15  21 1
            25    1  22 1 #Up
            26   22  21 1
            27   19  23 1

» Japanese version   » Back

KEGG   DRUG: Oxycodone hydrochloride
Entry
D00847                      Drug                                   

Name
Oxycodone hydrochloride (USP);
Oxecta (TN);
Oxycontin (TN);
Roxicodone (TN)
Product
  Generic
OXYCODONE HYDROCHLORIDE (Amneal Pharmaceuticals LLC), OXYCODONE (Ascend Laboratories), OXYCODONE (Ascend Laboratories), OXYCODONE HYDROCHLORIDE (Bryant Ranch Prepack), OXYCODONE HYDROCHLORIDE (Major Pharmaceuticals), OXYCODONE HYDROCHLORIDE (NuCare Pharmaceuticals), OXYCODONE HCL (DIRECT RX), OXYCODONE HCL (DIRECT RX), OXYCODONE HCL (KVK-Tech), OXYCODONE HCL (Quality Care Products), OXYCODONE HYDCHLORIDE (Lake Erie Medical DBA Quality Care Products LLC), OXYCODONE HYDCHLORIDE (Lake Erie Medical DBA Quality Care Products LLC), OXYCODONE HYDROCHLORIDE (ANI Pharmaceuticals), OXYCODONE HYDROCHLORIDE (ANI Pharmaceuticals), OXYCODONE HYDROCHLORIDE (ATLANTIC BIOLOGICALS CORP.), OXYCODONE HYDROCHLORIDE (Actavis Pharma), OXYCODONE HYDROCHLORIDE (Actavis Pharma), OXYCODONE HYDROCHLORIDE (Alvogen), OXYCODONE HYDROCHLORIDE (American Health Packaging), OXYCODONE HYDROCHLORIDE (American Health Packaging), OXYCODONE HYDROCHLORIDE (American Health Packaging), OXYCODONE HYDROCHLORIDE (Amneal Pharmaceuticals of New York LLC), OXYCODONE HYDROCHLORIDE (Aurolife Pharma), OXYCODONE HYDROCHLORIDE (Bryant Ranch Prepack), OXYCODONE HYDROCHLORIDE (Bryant Ranch Prepack), OXYCODONE HYDROCHLORIDE (Bryant Ranch Prepack), OXYCODONE HYDROCHLORIDE (Bryant Ranch Prepack), OXYCODONE HYDROCHLORIDE (Bryant Ranch Prepack), OXYCODONE HYDROCHLORIDE (Bryant Ranch Prepack), OXYCODONE HYDROCHLORIDE (Bryant Ranch Prepack), OXYCODONE HYDROCHLORIDE (Bryant Ranch Prepack), OXYCODONE HYDROCHLORIDE (Camber Pharmaceuticals), OXYCODONE HYDROCHLORIDE (DIRECT RX), OXYCODONE HYDROCHLORIDE (DIRECT RX), OXYCODONE HYDROCHLORIDE (DIRECT RX), OXYCODONE HYDROCHLORIDE (Direct_Rx), OXYCODONE HYDROCHLORIDE (Direct_Rx), OXYCODONE HYDROCHLORIDE (Direct_Rx), OXYCODONE HYDROCHLORIDE (Direct_Rx), OXYCODONE HYDROCHLORIDE (Epic Pharma), OXYCODONE HYDROCHLORIDE (Eywa Pharma), OXYCODONE HYDROCHLORIDE (Eywa Pharma), OXYCODONE HYDROCHLORIDE (Glenmark Pharmaceuticals), OXYCODONE HYDROCHLORIDE (Glenmark Pharmaceuticals), OXYCODONE HYDROCHLORIDE (Golden State Medical Supply), OXYCODONE HYDROCHLORIDE (Golden State Medical Supply), OXYCODONE HYDROCHLORIDE (Hi-Tech Pharmacal), OXYCODONE HYDROCHLORIDE (Hi-Tech Pharmacal), OXYCODONE HYDROCHLORIDE (KVK-TECH), OXYCODONE HYDROCHLORIDE (KVK-TECH), OXYCODONE HYDROCHLORIDE (KVK-Tech), OXYCODONE HYDROCHLORIDE (Lake Erie Medical DBA Quality Care Products LLC), OXYCODONE HYDROCHLORIDE (Lake Erie Medical DBA Quality Care Products LLC), OXYCODONE HYDROCHLORIDE (Lannett Company), OXYCODONE HYDROCHLORIDE (Lupin Pharmaceuticals), OXYCODONE HYDROCHLORIDE (Lupin Pharmaceuticals), OXYCODONE HYDROCHLORIDE (MAJOR PHARMACEUTICALS), OXYCODONE HYDROCHLORIDE (MAJOR PHARMACEUTICALS), OXYCODONE HYDROCHLORIDE (Major Pharmaceuticals), OXYCODONE HYDROCHLORIDE (Major Pharmaceuticals), OXYCODONE HYDROCHLORIDE (Major Pharmaceuticals), OXYCODONE HYDROCHLORIDE (Major Pharmaceuticals), OXYCODONE HYDROCHLORIDE (Mayne Pharma), OXYCODONE HYDROCHLORIDE (Mayne Pharma), OXYCODONE HYDROCHLORIDE (Morton Grove Pharmaceuticals), OXYCODONE HYDROCHLORIDE (Par Pharmaceutical), OXYCODONE HYDROCHLORIDE (Pharmaceutical Associates), OXYCODONE HYDROCHLORIDE (Pharmaceutical Associates), OXYCODONE HYDROCHLORIDE (Pharmaceutical Associates), OXYCODONE HYDROCHLORIDE (Precision Dose), OXYCODONE HYDROCHLORIDE (Precision Dose), OXYCODONE HYDROCHLORIDE (Quality Care Products), OXYCODONE HYDROCHLORIDE (RedPharm Drug), OXYCODONE HYDROCHLORIDE (RedPharm Drug), OXYCODONE HYDROCHLORIDE (RedPharm Drug), OXYCODONE HYDROCHLORIDE (RedPharm Drug), OXYCODONE HYDROCHLORIDE (RedPharm Drug), OXYCODONE HYDROCHLORIDE (Rhodes Pharmaceuticals L.P.), OXYCODONE HYDROCHLORIDE (Rhodes Pharmaceuticals L.P.), OXYCODONE HYDROCHLORIDE (Safecor Health), OXYCODONE HYDROCHLORIDE (SpecGx LLC), OXYCODONE HYDROCHLORIDE (SpecGx LLC), OXYCODONE HYDROCHLORIDE (Sun Pharmaceutical Industries), OXYCODONE HYDROCHLORIDE (Teva Pharmaceuticals USA), OXYCODONE HYDROCHLORIDE (VistaPharm), OXYCODONE HYDROCHLORIDE (West-Ward Pharmaceuticals Corp.), OXYCODONE HYDROCHLORIDE (XLCare Pharmaceuticals), OXYCODONE HYDROCHLORIDE (Zydus Pharmaceuticals (USA)), OXYCODONE HYDROCHLORIDE ORAL SOLUTION (Aurolife Pharma)
Formula
C18H21NO4. HCl
Exact mass
351.1237
Mol weight
351.8246
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01564  Opioid receptor agonist
  DG01563  mu-Opioid receptor agonist
Analgesic
 DG01984  Opioid analgesics
Metabolizing enzyme substrate
 DG01644  CYP2D6 substrate
 DG02913  CYP3A4 substrate
Remark
Same as: C08026
ATC code: N02AA05
Chemical structure group: DG00813
Product (DG00813): D00847<US> D05462<JP>
Product (mixture): D02153<US> D11176<US> D11573<US>
Efficacy
Analgesic (narcotic), Opioid receptor agonist
Comment
Opium alkaloid
Target
OPRM1 [HSA:4988] [KO:K04215]
OPRK1 [HSA:4986] [KO:K04214]
OPRD1 [HSA:4985] [KO:K04213]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Metabolism
Enzyme: CYP3A4 [HSA:1576]; CYP2D6 [HSA:1565]
Interaction
Structure map
map07039  Opioid analgesics
map07224  Opioid receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N02 ANALGESICS
   N02A OPIOIDS
    N02AA Natural opium alkaloids
     N02AA05 Oxycodone
      D00847  Oxycodone hydrochloride (USP) <US>
USP drug classification [BR:br08302]
 Analgesics
  Opioid Analgesics, Long-acting
   Oxycodone
    D00847  Oxycodone hydrochloride (USP)
  Opioid Analgesics, Short-acting
   Oxycodone
    D00847  Oxycodone hydrochloride (USP)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Opioid
    OPRM1
     D00847  Oxycodone hydrochloride (USP) <US>
    OPRK1
     D00847  Oxycodone hydrochloride (USP) <US>
    OPRD1
     D00847  Oxycodone hydrochloride (USP) <US>
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00847
Other DBs
CAS: 124-90-3
PubChem: 7847912
ChEBI: 7859
ChEMBL: CHEMBL1200890 CHEMBL1734772
LigandBox: D00847
NIKKAJI: J281.239H
LinkDB
KCF data

ATOM        24
            1   C1z C    24.4381  -17.6672
            2   C8y C    24.4321  -16.3168
            3   C1z C    25.6030  -18.3338
            4   C1y C    23.2847  -18.3454
            5   C8y C    23.2672  -15.6445
            6   C8y C    25.5972  -15.6445
            7   C1y C    26.7623  -17.6499
            8   C1x C    25.6087  -19.6668
            9   O1a O    26.7623  -19.2729
            10  O2x O    22.5833  -17.0126
            11  C5x C    23.2905  -19.6784
            12  C8y C    23.2672  -14.2999
            13  C1x C    26.7623  -16.3109
            14  C8x C    25.5972  -14.2999
            15  N1y N    27.9213  -18.3221
            16  C1x C    24.4554  -20.3450
            17  O5x O    22.1139  -20.3391
            18  C8x C    24.4321  -13.6277
            19  O2a O    22.0966  -13.6277
            20  C1a C    29.2659  -18.3221
            21  C1x C    27.9213  -16.9998
            22  C1x C    25.6435  -17.0412
            23  C1a C    20.8657  -14.3423
            24  X   Cl   29.6100  -14.9100
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 2
            12    6  13 1
            13    6  14 1
            14    7  15 1 #Up
            15    8  16 1
            16   11  17 2
            17   12  18 1
            18   12  19 1
            19   15  20 1
            20    5  10 1
            21    7  13 1
            22   11  16 1
            23   14  18 2
            24   15  21 1
            25    1  22 1 #Up
            26   22  21 1
            27   19  23 1

» Japanese version   » Back

KEGG   DRUG: Oxycodone terephthalate
Entry
D03783                      Drug                                   

Name
Oxycodone terephthalate (USP)
Formula
(C18H21NO4)2. C8H6O4
Exact mass
796.3207
Mol weight
796.8581
Structure
Class
Neuropsychiatric agent
 DG01564  Opioid receptor agonist
  DG01563  mu-Opioid receptor agonist
Analgesic
 DG01984  Opioid analgesics
Metabolizing enzyme substrate
 DG01644  CYP2D6 substrate
 DG02913  CYP3A4 substrate
Remark
ATC code: N02AA05
Chemical structure group: DG00813
Product (DG00813): D00847<US> D05462<JP>
Efficacy
Analgesic (narcotic), Opioid receptor agonist
Comment
Component of Percodan (TN)
Opium alkaloid
Target
OPRM1 [HSA:4988] [KO:K04215]
OPRK1 [HSA:4986] [KO:K04214]
OPRD1 [HSA:4985] [KO:K04213]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Metabolism
Enzyme: CYP3A4 [HSA:1576]; CYP2D6 [HSA:1565]
Interaction
Structure map
map07039  Opioid analgesics
map07224  Opioid receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N02 ANALGESICS
   N02A OPIOIDS
    N02AA Natural opium alkaloids
     N02AA05 Oxycodone
      D03783  Oxycodone terephthalate (USP)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Opioid
    OPRM1
     D03783  Oxycodone terephthalate (USP)
    OPRK1
     D03783  Oxycodone terephthalate (USP)
    OPRD1
     D03783  Oxycodone terephthalate (USP)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D03783
Other DBs
CAS: 64336-55-6
PubChem: 47205890
ChEMBL: CHEMBL3989826
DrugBank: DB00497
LigandBox: D03783
LinkDB
KCF data

ATOM        58
            1   C8y C    18.5189   -7.7038
            2   C6a C    18.5189   -9.1090
            3   C8x C    17.3246   -7.0013
            4   C8x C    19.7133   -7.0013
            5   O6a O    19.7836   -9.8116
            6   O6a O    17.3246   -9.8116
            7   C8x C    17.3246   -5.5961
            8   C8x C    19.7133   -5.5961
            9   C8y C    18.5189   -4.9638
            10  C6a C    18.5189   -3.5586
            11  O6a O    19.7836   -2.8560
            12  O6a O    17.3246   -2.8560
            13  C1z C     7.4981   -7.5172
            14  C8y C     7.4921   -6.1668
            15  C1z C     8.6630   -8.1838
            16  C1y C     6.3447   -8.1954
            17  C8y C     6.3272   -5.4945
            18  C8y C     8.6572   -5.4945
            19  C1y C     9.8223   -7.4999
            20  C1x C     8.6687   -9.5168
            21  O1a O     9.8223   -9.1229
            22  O2x O     5.6433   -6.8626
            23  C5x C     6.3505   -9.5284
            24  C8y C     6.3272   -4.1499
            25  C1x C     9.8223   -6.1609
            26  C8x C     8.6572   -4.1499
            27  N1y N    10.9813   -8.1721
            28  C1x C     7.5154  -10.1950
            29  O5x O     5.1739  -10.1891
            30  C8x C     7.4921   -3.4777
            31  O2a O     5.1566   -3.4777
            32  C1a C    12.3259   -8.1721
            33  C1x C    10.9813   -6.8498
            34  C1x C     8.7035   -6.8912
            35  C1a C     3.9257   -4.1923
            36  C1z C     7.4981   -7.5172
            37  C8y C     7.4921   -6.1668
            38  C8y C     6.3272   -5.4945
            39  C8y C     6.3272   -4.1499
            40  C8x C     7.4921   -3.4777
            41  C8x C     8.6572   -4.1499
            42  C8y C     8.6572   -5.4945
            43  C1x C     9.8223   -6.1609
            44  C1y C     9.8223   -7.4999
            45  C1z C     8.6630   -8.1838
            46  C1x C     8.6687   -9.5168
            47  C1x C     7.5154  -10.1950
            48  C5x C     6.3505   -9.5284
            49  C1y C     6.3447   -8.1954
            50  O2x O     5.6433   -6.8626
            51  O5x O     5.1739  -10.1891
            52  O1a O     9.8223   -9.1229
            53  N1y N    10.9813   -8.1721
            54  C1a C    12.3259   -8.1721
            55  C1x C    10.9813   -6.8498
            56  C1x C     8.7035   -6.8912
            57  O2a O     5.1566   -3.4777
            58  C1a C     3.9257   -4.1923
BOND        66
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    8   9 2
            13   13  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 2
            18   15  19 1
            19   15  20 1
            20   15  21 1 #Up
            21   16  22 1 #Down
            22   16  23 1
            23   17  24 2
            24   18  25 1
            25   18  26 1
            26   19  27 1 #Up
            27   20  28 1
            28   23  29 2
            29   24  30 1
            30   24  31 1
            31   27  32 1
            32   17  22 1
            33   19  25 1
            34   23  28 1
            35   26  30 2
            36   27  33 1
            37   13  34 1 #Up
            38   34  33 1
            39   31  35 1
            40   36  37 1
            41   36  45 1
            42   36  49 1
            43   37  38 1
            44   37  42 2
            45   45  44 1
            46   45  46 1
            47   45  52 1 #Up
            48   49  50 1 #Down
            49   49  48 1
            50   38  39 2
            51   42  43 1
            52   42  41 1
            53   44  53 1 #Up
            54   46  47 1
            55   48  51 2
            56   39  40 1
            57   39  57 1
            58   53  54 1
            59   38  50 1
            60   44  43 1
            61   48  47 1
            62   41  40 2
            63   53  55 1
            64   36  56 1 #Up
            65   56  55 1
            66   57  58 1
BRACKET     1     2.1000  -11.0600    2.1000   -2.3100
            1    14.2800   -2.3100   14.2800  -11.0600
            1  2
 ORIGINAL  1   13  14  17  24  30  26  18  25  19  15  20  28  23  16  22  29
            1   21  27  32  33  34  31  35
 REPEAT    1   36  37  38  39  40  41  42  43  44  45  46  47  48  49  50  51
            1   52  53  54  55  56  57  58

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KEGG   DRUG: Oxycodone hydrochloride hydrate
Entry
D05462                      Drug                                   

Name
Oxycodone hydrochloride hydrate (JP17)
Formula
C18H21NO4. 3H2O. HCl
Exact mass
405.1554
Mol weight
405.8704
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01564  Opioid receptor agonist
  DG01563  mu-Opioid receptor agonist
Analgesic
 DG01984  Opioid analgesics
Metabolizing enzyme substrate
 DG01644  CYP2D6 substrate
 DG02913  CYP3A4 substrate
Remark
Therapeutic category: 8119
ATC code: N02AA05
Chemical structure group: DG00813
Product (DG00813): D00847<US> D05462<JP>
Product (mixture): D11573<US>
Efficacy
Analgesic (narcotic), Opioid receptor agonist
Comment
Opium alkaloid
Target
OPRM1 [HSA:4988] [KO:K04215]
OPRK1 [HSA:4986] [KO:K04214]
OPRD1 [HSA:4985] [KO:K04213]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Metabolism
Enzyme: CYP3A4 [HSA:1576]; CYP2D6 [HSA:1565]
Interaction
Structure map
map07039  Opioid analgesics
map07224  Opioid receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N02 ANALGESICS
   N02A OPIOIDS
    N02AA Natural opium alkaloids
     N02AA05 Oxycodone
      D05462  Oxycodone hydrochloride hydrate (JP17) <JP>
USP drug classification [BR:br08302]
 Analgesics
  Opioid Analgesics, Long-acting
   Oxycodone
    D05462  Oxycodone hydrochloride hydrate (JP17)
  Opioid Analgesics, Short-acting
   Oxycodone
    D05462  Oxycodone hydrochloride hydrate (JP17)
Therapeutic category of drugs in Japan [BR:br08301]
 8  Narcotics
  81  Alkaloidal narcotics
   811  Opium alkaloids
    8119  Others
     D05462  Oxycodone hydrochloride hydrate (JP17)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Opioid
    OPRM1
     D05462  Oxycodone hydrochloride hydrate (JP17) <JP>
    OPRK1
     D05462  Oxycodone hydrochloride hydrate (JP17) <JP>
    OPRD1
     D05462  Oxycodone hydrochloride hydrate (JP17) <JP>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D05462  Oxycodone hydrochloride hydrate
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D05462
Other DBs
PubChem: 47207131
DrugBank: DB00497
LigandBox: D05462
LinkDB
KCF data

ATOM        27
            1   X   Cl   16.4762   -9.1832
            2   O0  O    17.1806  -11.8405
            3   C1z C     7.4494  -10.6994
            4   C8y C     7.4494   -9.3754
            5   C1z C     8.6340  -11.3961
            6   C1y C     6.3345  -11.3265
            7   C1x C     8.6340  -10.0723
            8   C8y C     6.3345   -8.7483
            9   C8y C     8.6340   -8.7483
            10  C1y C     9.7489  -10.6994
            11  C1x C     8.6340  -12.6504
            12  O2x O     5.0106  -10.0025
            13  C5x C     6.3345  -12.6504
            14  C1x C    10.8637  -10.0723
            15  C8y C     6.3345   -7.4244
            16  C1x C     9.7489   -9.4451
            17  C8x C     8.6340   -7.4244
            18  N1y N    10.8637  -11.3961
            19  C1x C     7.4494  -13.3472
            20  O5x O     5.2197  -13.3472
            21  C8x C     7.5191   -6.7973
            22  O2a O     5.2197   -6.7973
            23  C1a C     4.0351   -7.4244
            24  O1a O     9.8882  -12.3020
            25  C1a C    12.2626  -11.3961
            26  O0  O    17.1806  -11.8405
            27  O0  O    17.1806  -11.8405
BOND        27
            1     3   4 1
            2     3   5 1
            3     3   6 1
            4     3   7 1 #Up
            5     4   8 2
            6     4   9 1
            7     5  10 1
            8     5  11 1
            9     6  12 1 #Down
            10    6  13 1
            11    7  14 1
            12    8  15 1
            13    9  16 1
            14    9  17 2
            15   10  18 1 #Up
            16   11  19 1
            17   13  20 2
            18   15  21 2
            19   15  22 1
            20   22  23 1
            21    8  12 1
            22   10  16 1
            23   13  19 1
            24   14  18 1
            25   17  21 1
            26    5  24 1 #Up
            27   18  25 1
BRACKET     1    14.9100  -12.8100   14.9100  -10.8500
            1    17.7100  -10.8500   17.7100  -12.8100
            1  3
 ORIGINAL  1    2
 REPEAT    1   26  27

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