KEGG   DRUG: Aspoxicillin
Entry
D07469                      Drug                                   

Name
Aspoxicillin (JAN/INN);
ASPC;
Doyle (TN)
Formula
C21H27N5O7S
Exact mass
493.1631
Mol weight
493.5334
Structure
Simcomp
Class
Antibacterial
 DG01710  beta-Lactam antibiotic
  DG01713  Penicillin skeleton group
   DG01480  Penam
 DG01780  Extended spectrum penicillin
Remark
Same as: C13269
ATC code: J01CA19
Chemical structure group: DG00533
Efficacy
Antibacterial, Cell wall biosynthesis inhibitor
Target
penicillin binding protein
  Pathway
ko00550  Peptidoglycan biosynthesis
Interaction
Structure map
map07011  Penicillins
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J01 ANTIBACTERIALS FOR SYSTEMIC USE
   J01C BETA-LACTAM ANTIBACTERIALS, PENICILLINS
    J01CA Penicillins with extended spectrum
     J01CA19 Aspoxicillin
      D07469  Aspoxicillin (JAN/INN)
Antimicrobials [BR:br08307]
 Antibacterials
  Cell wall biosynthesis inhibitor, beta-lactam
   Extended spectrum penicillin
    D07469  Aspoxicillin (JAN/INN)
Antimicrobials abbreviations [BR:br08327]
 Antibacterials
  Cell wall biosynthesis inhibitor, beta-lactam
   Extended spectrum penicillin
    DG00533  Aspoxicillin
Other DBs
CAS: 63358-49-6
PubChem: 51091797
ChEBI: 31240
ChEMBL: CHEMBL1318150
LigandBox: D07469
NIKKAJI: J23.682I
LinkDB
KCF data

ATOM        34
            1   C1y C    22.3758  -17.2046
            2   C5x C    22.3758  -18.6035
            3   N1y N    23.7747  -18.6035
            4   C1y C    23.7747  -17.2046
            5   C1y C    25.1037  -19.0232
            6   C1z C    25.9430  -17.9041
            7   S2x S    25.1037  -16.7850
            8   C1a C    26.9222  -18.8833
            9   C1a C    26.9222  -16.9249
            10  C6a C    25.5933  -20.4221
            11  O6a O    26.9922  -20.4221
            12  O6a O    24.7539  -21.4713
            13  N1b N    21.1868  -16.5052
            14  C5a C    19.9977  -17.2046
            15  O5x O    21.1868  -19.3030
            16  O5a O    19.9977  -18.6035
            17  C1c C    18.7387  -16.5052
            18  C8y C    18.7387  -15.1063
            19  C8x C    19.9977  -14.4069
            20  C8x C    19.9977  -13.0080
            21  C8y C    18.7387  -12.3085
            22  C8x C    17.5496  -13.0080
            23  C8x C    17.5496  -14.4069
            24  N1b N    17.5496  -17.2046
            25  C5a C    16.3606  -16.5052
            26  C1c C    15.1016  -17.2046
            27  O5a O    16.3606  -15.1063
            28  C1b C    13.9125  -16.4353
            29  O1a O    18.7387  -10.9096
            30  N1a N    15.1016  -18.6035
            31  C5a C    12.7234  -17.1347
            32  N1b N    11.5344  -16.4353
            33  C1a C    10.2754  -17.1347
            34  O5a O    12.7235  -18.5336
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     6   8 1
            10    6   9 1
            11    5  10 1 #Down
            12   10  11 1
            13   10  12 2
            14    1  13 1 #Up
            15   13  14 1
            16    2  15 2
            17   14  16 2
            18   14  17 1
            19   17  18 1 #Down
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   22  23 2
            25   18  23 1
            26   24  25 1
            27   25  26 1
            28   17  24 1
            29   25  27 2
            30   26  28 1
            31   21  29 1
            32   26  30 1 #Down
            33   28  31 1
            34   31  32 1
            35   32  33 1
            36   31  34 2

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KEGG   DRUG: Aspoxicillin hydrate
Entry
D02504                      Drug                                   

Name
Aspoxicillin hydrate (JP18);
ASPC;
Doyle (TN)
Formula
C21H27N5O7S. 3H2O
Exact mass
547.1948
Mol weight
547.5792
Structure
Simcomp
Class
Antibacterial
 DG01710  beta-Lactam antibiotic
  DG01713  Penicillin skeleton group
   DG01480  Penam
 DG01780  Extended spectrum penicillin
Remark
ATC code: J01CA19
Chemical structure group: DG00533
Efficacy
Antibacterial, Cell wall biosynthesis inhibitor
Target
penicillin binding protein
  Pathway
ko00550  Peptidoglycan biosynthesis
Interaction
Structure map
map07011  Penicillins
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J01 ANTIBACTERIALS FOR SYSTEMIC USE
   J01C BETA-LACTAM ANTIBACTERIALS, PENICILLINS
    J01CA Penicillins with extended spectrum
     J01CA19 Aspoxicillin
      D02504  Aspoxicillin hydrate (JP18)
Antimicrobials [BR:br08307]
 Antibacterials
  Cell wall biosynthesis inhibitor, beta-lactam
   Extended spectrum penicillin
    D02504  Aspoxicillin hydrate (JP18)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D02504  Aspoxicillin hydrate
Antimicrobials abbreviations [BR:br08327]
 Antibacterials
  Cell wall biosynthesis inhibitor, beta-lactam
   Extended spectrum penicillin
    DG00533  Aspoxicillin
Other DBs
PubChem: 17396678
LigandBox: D02504
LinkDB
KCF data

ATOM        37
            1   O0  O    28.7384  -17.9708
            2   C1y C    19.3311  -17.1925
            3   C5x C    19.3311  -18.5900
            4   N1y N    20.7286  -18.5900
            5   C1y C    20.7286  -17.1925
            6   C1y C    22.0563  -19.0092
            7   C1z C    22.8947  -17.8913
            8   S2x S    22.0563  -16.7733
            9   C1a C    23.8729  -18.8695
            10  C1a C    23.8729  -16.9130
            11  C6a C    22.5454  -20.4067
            12  O6a O    23.9427  -20.4067
            13  O6a O    21.7069  -21.5246
            14  N1b N    18.1433  -16.4938
            15  C5a C    16.9555  -17.1925
            16  O5x O    18.1433  -19.2887
            17  O5a O    16.9555  -18.5900
            18  C1c C    15.6978  -16.4938
            19  C8y C    15.6978  -15.0963
            20  C8x C    16.9555  -14.3976
            21  C8x C    16.9555  -13.0001
            22  C8y C    15.6978  -12.3014
            23  C8x C    14.5100  -13.0001
            24  C8x C    14.5100  -14.3976
            25  N1b N    14.5100  -17.1925
            26  C5a C    13.3222  -16.4938
            27  C1c C    12.0645  -17.1925
            28  O5a O    13.3222  -15.0963
            29  C1b C    10.8619  -16.4715
            30  O1a O    15.6806  -10.9200
            31  N1a N    12.0414  -18.6200
            32  C5a C     9.6383  -17.1513
            33  N1b N     8.4531  -16.4404
            34  C1a C     7.2382  -17.1153
            35  O5a O     9.6851  -18.5493
            36  O0  O    28.7384  -17.9708
            37  O0  O    28.7384  -17.9708
BOND        36
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     2   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     5   8 1
            9     7   9 1
            10    7  10 1
            11    6  11 1 #Down
            12   11  12 1
            13   11  13 2
            14    2  14 1 #Up
            15   14  15 1
            16    3  16 2
            17   15  17 2
            18   15  18 1
            19   18  19 1 #Down
            20   19  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   19  24 1
            26   25  26 1
            27   26  27 1
            28   18  25 1
            29   26  28 2
            30   27  29 1
            31   22  30 1
            32   27  31 1 #Down
            33   29  32 1
            34   32  33 1
            35   33  34 1
            36   32  35 2
BRACKET     1    26.5300  -18.9700   26.5300  -17.0800
            1    29.3300  -17.0800   29.3300  -18.9700
            1  3
 ORIGINAL  1    1
 REPEAT    1   37  38

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