KEGG   DRUG: GemcitabineHelp
Entry
D02368                      Drug                                   

Name
Gemcitabine (USAN/INN)
Formula
C9H11F2N3O4
Exact mass
263.0718
Mol weight
263.1981
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antineoplastic
 DG01958  Nucleic acid derivative, antineoplastic
  DG01439  Arabinofuranosyl type antineoplastic
 DG01439  Arabinofuranosyl type antineoplastic
 DG02018  Antimetabolite
  DG01958  Nucleic acid derivative, antineoplastic
   DG01439  Arabinofuranosyl type antineoplastic
Remark
Same as: C07650
ATC code: L01BC05
Chemical structure group: DG00688
Product (DG00688): D01155<JP/US>
Efficacy
Antineoplastic, Antimetabolite
Target
RRM1 [HSA:6240] [KO:K10807]
  Pathway
hsa00230  Purine metabolism
hsa00240  Pyrimidine metabolism
Interaction
Drug interaction
Structure map
map07041  Antineoplastics - antimetabolic agents
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01B ANTIMETABOLITES
    L01BC Pyrimidine analogues
     L01BC05 Gemcitabine
      D02368  Gemcitabine (USAN/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Ribonucleoside-diphosphate reductase
    RRM1
     D02368  Gemcitabine (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 95058-81-4
PubChem: 7849427
ChEBI: 175901
ChEMBL: CHEMBL888
DrugBank: DB00441
PDB-CCD: GEO[PDBj]
LigandBox: D02368
NIKKAJI: J357.909C
LinkDB All DBs
KCF data Show

ATOM        18
            1   C1y C    19.0557  -17.4176
            2   N4y N    20.4356  -16.3930
            3   C1z C    18.6979  -18.7435
            4   O2x O    17.9211  -16.5985
            5   C8y C    21.6236  -16.9735
            6   C8x C    20.4467  -14.9188
            7   C1y C    17.2276  -18.7482
            8   X   F    18.6880  -20.1778
            9   X   F    19.9297  -18.7465
            10  C1y C    16.7916  -17.4248
            11  N5x N    22.8007  -16.2338
            12  O5x O    21.6514  -18.2899
            13  C8x C    21.5224  -14.1604
            14  O1a O    16.3677  -19.8363
            15  C1b C    15.5996  -17.0434
            16  C8y C    22.8433  -14.8413
            17  O1a O    14.5701  -18.0792
            18  N1a N    23.9337  -13.9931
BOND        19
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    6  13 2
            13    7  14 1 #Down
            14   10  15 1 #Up
            15   11  16 2
            16   15  17 1
            17   16  18 1
            18    7  10 1
            19   13  16 1

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