KEGG   DRUG: Gemcitabine elaidateHelp
Entry
D10222                      Drug                                   

Name
Gemcitabine elaidate (USAN/INN)
Formula
C27H43F2N3O5
Exact mass
527.3171
Mol weight
527.6442
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
ATC code: L01BC05
Chemical structure group: DG00688
Product (DG00688): D01155<JP/US>
Efficacy
Antineoplastic, Antimetabolite
Comment
See Gemcitabine [DR:D02368]
Target
RRM1 [HSA:6240] [KO:K10807]
  Pathway
hsa00230  Purine metabolism
hsa00240  Pyrimidine metabolism
Interaction
Drug interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01B ANTIMETABOLITES
    L01BC Pyrimidine analogues
     L01BC05 Gemcitabine
      D10222  Gemcitabine elaidate (USAN/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Ribonucleoside-diphosphate reductase
    RRM1
     D10222  Gemcitabine elaidate (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 210829-30-4
PubChem: 163312253
ChEMBL: CHEMBL3039516
LinkDB All DBs
KCF data Show

ATOM        37
            1   C1y C    25.6900  -20.7200
            2   C1y C    26.1100  -22.0500
            3   C1z C    27.5100  -22.0500
            4   C1y C    27.9300  -20.7200
            5   O2x O    26.8100  -19.8800
            6   C1b C    24.5000  -20.0200
            7   O7a O    23.3100  -20.7200
            8   O1a O    25.2700  -23.1700
            9   X   F    28.9100  -22.0500
            10  X   F    27.5100  -23.4500
            11  C7a C    22.1200  -20.0200
            12  C1b C    20.9300  -20.7200
            13  O6a O    22.1200  -18.6200
            14  C1b C    19.7400  -20.0200
            15  C1b C    18.5500  -20.7200
            16  C1b C    17.2900  -20.0200
            17  C1b C    16.1000  -20.7900
            18  C1b C    14.9100  -20.0900
            19  C1b C    13.7200  -20.7900
            20  C2b C    12.5300  -20.0900
            21  C2b C    11.3400  -20.7900
            22  C1b C    10.0800  -20.0900
            23  C1b C     8.8900  -20.8600
            24  C1b C     7.7000  -20.1600
            25  C1b C     6.5100  -20.8600
            26  C1b C     5.3200  -20.1600
            27  C1b C     4.1300  -20.8600
            28  C1b C     2.9400  -20.1600
            29  C1a C     1.7500  -20.8600
            30  C8x C    29.1200  -18.6200
            31  N4y N    29.1200  -20.0200
            32  C8y C    30.3100  -20.7200
            33  N5x N    31.5700  -20.0200
            34  C8y C    31.5700  -18.6200
            35  C8x C    30.3100  -17.9200
            36  O5x O    30.2928  -22.1199
            37  N1a N    32.7766  -17.9100
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1 #Up
            7     6   7 1
            8     2   8 1 #Down
            9     3   9 1
            10    3  10 1
            11    7  11 1
            12   11  12 1
            13   11  13 2
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   30  31 1
            31   31  32 1
            32   32  33 1
            33   33  34 2
            34   34  35 1
            35   30  35 2
            36    4  31 1 #Up
            37   32  36 2
            38   34  37 1

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