KEGG   DRUG: CocaineHelp
Entry
D00110                      Drug                                   

Name
Cocaine (USP);
Cocaine (TN)
Formula
C17H21NO4
Exact mass
303.1471
Mol weight
303.3529
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Source
Erythroxylum coca [TAX:289672]
Class
Neuropsychiatric agent
 DG02030  Anesthetics
  DG01675  Local anesthetic
   DG01674  Esterified local anesthetic
 DG01675  Local anesthetic
  DG01674  Esterified local anesthetic
Remark
Same as: C01416
ATC code: N01BC01 R02AD03 S01HA01 S02DA02
Chemical structure group: DG00808
Product (DG00808): D02182<JP/US>
Efficacy
Anesthetic (topical), Narcotic
Comment
Coca alkaloids
Target
SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
SLC6A4 (HTT) [HSA:6532] [KO:K05037]
SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
KCNH2 [HSA:3757] [KO:K04905]
SCN1A [HSA:6323] [KO:K04833]
SCN2A [HSA:6326] [KO:K04834]
SCN3A [HSA:6328] [KO:K04836]
SCN4A [HSA:6329] [KO:K04837]
SCN5A [HSA:6331] [KO:K04838]
SCN8A [HSA:6334] [KO:K04840]
SCN9A [HSA:6335] [KO:K04841]
SCN10A [HSA:6336] [KO:K04842]
SCN11A [HSA:11280] [KO:K04843]
  Pathway
hsa04721  Synaptic vesicle cycle
hsa04726  Serotonergic synapse
hsa04728  Dopaminergic synapse
hsa05030  Cocaine addiction
Interaction
Drug interaction
Structure map
map07015  Local analgesics
map07110  Benzoic acid family
map07231  Sodium channel blocking drugs
map07234  Neurotransmitter transporter inhibitors
Other map
map05030  Cocaine addiction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N01 ANESTHETICS
   N01B ANESTHETICS, LOCAL
    N01BC Esters of benzoic acid
     N01BC01 Cocaine
      D00110  Cocaine (USP)
 R RESPIRATORY SYSTEM
  R02 THROAT PREPARATIONS
   R02A THROAT PREPARATIONS
    R02AD Anesthetics, local
     R02AD03 Cocaine
      D00110  Cocaine (USP)
 S SENSORY ORGANS
  S01 OPHTHALMOLOGICALS
   S01H LOCAL ANESTHETICS
    S01HA Local anesthetics
     S01HA01 Cocaine
      D00110  Cocaine (USP)
  S02 OTOLOGICALS
   S02D OTHER OTOLOGICALS
    S02DA Analgesics and anesthetics
     S02DA02 Cocaine
      D00110  Cocaine (USP)
Target-based classification of drugs [BR:br08310]
 Ion channels
  Voltage-gated ion channels
   Sodium channels
    SCN1A
     D00110  Cocaine (USP)
    SCN2A
     D00110  Cocaine (USP)
    SCN3A
     D00110  Cocaine (USP)
    SCN4A
     D00110  Cocaine (USP)
    SCN5A
     D00110  Cocaine (USP)
    SCN8A
     D00110  Cocaine (USP)
    SCN9A
     D00110  Cocaine (USP)
    SCN10A
     D00110  Cocaine (USP)
    SCN11A
     D00110  Cocaine (USP)
   Potassium channels
    KCNH2
     D00110  Cocaine (USP)
 Transporters
  Solute carrier family
   SLC6
    SLC6A2 (NAT1)
     D00110  Cocaine (USP)
    SLC6A3 (DAT1)
     D00110  Cocaine (USP)
    SLC6A4 (HTT)
     D00110  Cocaine (USP)
BRITE hierarchy
Other DBs
CAS: 50-36-2
PubChem: 7847178
ChEBI: 27958
ChEMBL: CHEMBL19151 CHEMBL370805
DrugBank: DB00907
PDB-CCD: COC[PDBj]
LigandBox: D00110
NIKKAJI: J43.264D
LinkDB All DBs
KCF data Show

ATOM        22
            1   C1x C    20.1600  -15.2600
            2   C1x C    20.5100  -14.0700
            3   C1y C    21.3500  -14.9800
            4   C1y C    21.7000  -13.7900
            5   N1y N    20.4400  -12.4600
            6   C1x C    23.2400  -14.9800
            7   C1y C    22.9600  -13.7900
            8   C1y C    24.2900  -15.5400
            9   O7a O    25.3400  -16.3800
            10  C7a C    26.5300  -16.3800
            11  C8y C    27.1600  -15.3300
            12  O6a O    27.1600  -17.5700
            13  C1a C    19.6700  -11.2700
            14  C8x C    28.5600  -15.3300
            15  C8x C    29.2600  -14.0700
            16  C8x C    28.5600  -12.8800
            17  C8x C    27.1600  -12.8800
            18  C8x C    26.4600  -14.1400
            19  C7a C    23.5900  -12.5300
            20  O7a O    24.9900  -12.5300
            21  O6a O    22.8200  -11.3400
            22  C1a C    25.6900  -11.2700
BOND        24
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    4   5 1
            13    7   8 1
            14    5  13 1
            15   11  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   11  18 1
            21    7  19 1 #Up
            22   19  20 1
            23   19  21 2
            24   20  22 1

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KEGG   DRUG: Cocaine hydrochlorideHelp
Entry
D02182                      Drug                                   

Name
Cocaine hydrochloride (JP17/USP);
Cocaine hydrochloride (TN)
Product
  Generic
Formula
C17H21NO4. HCl
Exact mass
339.1237
Mol weight
339.8139
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Neuropsychiatric agent
 DG02030  Anesthetics
  DG01675  Local anesthetic
   DG01674  Esterified local anesthetic
 DG01675  Local anesthetic
  DG01674  Esterified local anesthetic
Remark
Therapeutic category: 8121
ATC code: N01BC01 R02AD03 S01HA01 S02DA02
Chemical structure group: DG00808
Product (DG00808): D02182<JP/US>
Efficacy
Anesthetic (topical), Narcotic
Target
SLC6A3 (DAT1) [HSA:6531] [KO:K05036]
SLC6A4 (HTT) [HSA:6532] [KO:K05037]
SLC6A2 (NAT1) [HSA:6530] [KO:K05035]
KCNH2 [HSA:3757] [KO:K04905]
SCN1A [HSA:6323] [KO:K04833]
SCN2A [HSA:6326] [KO:K04834]
SCN3A [HSA:6328] [KO:K04836]
SCN4A [HSA:6329] [KO:K04837]
SCN5A [HSA:6331] [KO:K04838]
SCN8A [HSA:6334] [KO:K04840]
SCN9A [HSA:6335] [KO:K04841]
SCN10A [HSA:6336] [KO:K04842]
SCN11A [HSA:11280] [KO:K04843]
  Pathway
hsa04721  Synaptic vesicle cycle
hsa04726  Serotonergic synapse
hsa04728  Dopaminergic synapse
hsa05030  Cocaine addiction
Interaction
Drug interaction
Structure map
map07015  Local analgesics
map07110  Benzoic acid family
map07231  Sodium channel blocking drugs
map07234  Neurotransmitter transporter inhibitors
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N01 ANESTHETICS
   N01B ANESTHETICS, LOCAL
    N01BC Esters of benzoic acid
     N01BC01 Cocaine
      D02182  Cocaine hydrochloride (JP17/USP) <JP/US>
 R RESPIRATORY SYSTEM
  R02 THROAT PREPARATIONS
   R02A THROAT PREPARATIONS
    R02AD Anesthetics, local
     R02AD03 Cocaine
      D02182  Cocaine hydrochloride (JP17/USP) <JP/US>
 S SENSORY ORGANS
  S01 OPHTHALMOLOGICALS
   S01H LOCAL ANESTHETICS
    S01HA Local anesthetics
     S01HA01 Cocaine
      D02182  Cocaine hydrochloride (JP17/USP) <JP/US>
  S02 OTOLOGICALS
   S02D OTHER OTOLOGICALS
    S02DA Analgesics and anesthetics
     S02DA02 Cocaine
      D02182  Cocaine hydrochloride (JP17/USP) <JP/US>
Therapeutic category of drugs in Japan [BR:br08301]
 8  Narcotics
  81  Alkaloidal narcotics
   812  Coca alkaloids
    8121  Cocaines
     D02182  Cocaine hydrochloride (JP17/USP)
Target-based classification of drugs [BR:br08310]
 Ion channels
  Voltage-gated ion channels
   Sodium channels
    SCN1A
     D02182  Cocaine hydrochloride (JP17/USP) <JP/US>
    SCN2A
     D02182  Cocaine hydrochloride (JP17/USP) <JP/US>
    SCN3A
     D02182  Cocaine hydrochloride (JP17/USP) <JP/US>
    SCN4A
     D02182  Cocaine hydrochloride (JP17/USP) <JP/US>
    SCN5A
     D02182  Cocaine hydrochloride (JP17/USP) <JP/US>
    SCN8A
     D02182  Cocaine hydrochloride (JP17/USP) <JP/US>
    SCN9A
     D02182  Cocaine hydrochloride (JP17/USP) <JP/US>
    SCN10A
     D02182  Cocaine hydrochloride (JP17/USP) <JP/US>
    SCN11A
     D02182  Cocaine hydrochloride (JP17/USP) <JP/US>
   Potassium channels
    KCNH2
     D02182  Cocaine hydrochloride (JP17/USP) <JP/US>
 Transporters
  Solute carrier family
   SLC6
    SLC6A2 (NAT1)
     D02182  Cocaine hydrochloride (JP17/USP) <JP/US>
    SLC6A3 (DAT1)
     D02182  Cocaine hydrochloride (JP17/USP) <JP/US>
    SLC6A4 (HTT)
     D02182  Cocaine hydrochloride (JP17/USP) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D02182  Cocaine hydrochloride
BRITE hierarchy
Other DBs
CAS: 53-21-4
PubChem: 7849242
ChEBI: 613010
ChEMBL: CHEMBL529437
DrugBank: DB00907
LigandBox: D02182
NIKKAJI: J44.372G
LinkDB All DBs
KCF data Show

ATOM        23
            1   X   Cl   31.4535  -15.3767
            2   C1x C    19.8800  -16.3800
            3   C1x C    20.2300  -15.1900
            4   C1y C    21.0700  -16.1000
            5   C1y C    21.4200  -14.9100
            6   N1y N    20.1600  -13.5800
            7   C1x C    22.9600  -16.1000
            8   C1y C    22.6800  -14.9100
            9   C1y C    24.0100  -16.6600
            10  O7a O    25.0600  -17.5000
            11  C7a C    26.2500  -17.5000
            12  C8y C    26.8800  -16.4500
            13  O6a O    26.8800  -18.6900
            14  C1a C    19.3900  -12.3900
            15  C8x C    28.2800  -16.4500
            16  C8x C    28.9800  -15.1900
            17  C8x C    28.2800  -14.0000
            18  C8x C    26.8800  -14.0000
            19  C8x C    26.1800  -15.2600
            20  C7a C    23.3100  -13.6500
            21  O7a O    24.7100  -13.6500
            22  O6a O    22.5400  -12.4600
            23  C1a C    25.4100  -12.3900
BOND        24
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     4   7 1
            6     5   8 1
            7     7   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11   11  13 2
            12    5   6 1
            13    8   9 1
            14    6  14 1
            15   12  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   12  19 1
            21    8  20 1 #Up
            22   20  21 1
            23   20  22 2
            24   21  23 1

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