KEGG   DRUG: Pemetrexed tromethamine
Entry
D11352                      Drug                                   

Name
Pemetrexed tromethamine (USAN)
Formula
C20H21N5O6. (C4H11NO3)2. 2H2O
Exact mass
705.3181
Mol weight
705.7113
Structure
Class
Antineoplastic
 DG01978  Folic acid analog
 DG02018  Antimetabolite
  DG01978  Folic acid analog
Remark
Chemical structure group: DG00682
Product (DG00682): D06503<JP/US>
Efficacy
Antineoplastic, Antimetabolite
Target
TYMS [HSA:7298] [KO:K00560]
DHFR [HSA:1719 200895] [KO:K00287]
GART [HSA:2618] [KO:K11787]
  Pathway
hsa00230  Purine metabolism
hsa00670  One carbon pool by folate
hsa00790  Folate biosynthesis
Interaction
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dihydrofolate reductase
    DHFR
     D11352  Pemetrexed tromethamine (USAN)
  Transferases (EC2)
   Methyltransferases
    TYMS
     D11352  Pemetrexed tromethamine (USAN)
  Ligases (EC6)
   GART
    GART
     D11352  Pemetrexed tromethamine (USAN)
Other DBs
CAS: 1851348-04-3
PubChem: 384585330
ChEMBL: CHEMBL3989962
KCF data

ATOM        49
            1   C8x C    17.4055  -17.1274
            2   C8y C    17.4055  -15.8046
            3   C8x C    18.5890  -15.0388
            4   C8x C    19.8422  -15.8046
            5   C8y C    19.8422  -17.1274
            6   C8x C    18.5890  -17.8932
            7   C1b C    16.2219  -15.0388
            8   C1b C    14.8992  -15.8046
            9   C8y C    13.7156  -15.0388
            10  C8y C    12.3928  -14.6211
            11  C8y C    12.3928  -13.2286
            12  N4x N    13.7156  -12.8109
            13  C8x C    14.5511  -13.9248
            14  C8y C    11.2093  -15.3173
            15  N5x N    10.0257  -14.5514
            16  C8y C    10.0257  -13.2286
            17  N4x N    11.2093  -12.4628
            18  N1a N     8.9118  -12.4628
            19  C5a C    21.0258  -17.8932
            20  N1b N    22.2789  -17.1274
            21  C1c C    23.4625  -17.8932
            22  C1b C    24.6460  -17.1274
            23  C1b C    25.8992  -17.8932
            24  C6a C    27.0827  -17.1274
            25  O6a O    28.3359  -17.8932
            26  O5a O    21.0258  -19.2856
            27  C6a C    23.4625  -19.2856
            28  O6a O    24.6460  -19.9818
            29  O6a O    22.2789  -19.9818
            30  O6a O    27.0827  -15.8046
            31  O5x O    11.2093  -16.6400
            32  C1b C    33.6000  -17.2200
            33  C1d C    34.8124  -17.9200
            34  O1a O    32.3876  -17.9200
            35  C1b C    36.0079  -17.2296
            36  O1a O    37.1953  -17.9151
            37  C1b C    34.8124  -19.3200
            38  N1a N    34.8124  -16.5200
            39  O1a O    36.0080  -20.0103
            40  O0  O    33.1100  -12.7400
            41  O0  O    35.9100  -12.6700
            42  C1b C    33.6000  -17.2200
            43  C1d C    34.8124  -17.9200
            44  C1b C    36.0079  -17.2296
            45  O1a O    37.1953  -17.9151
            46  C1b C    34.8124  -19.3200
            47  O1a O    36.0080  -20.0103
            48  N1a N    34.8124  -16.5200
            49  O1a O    32.3876  -17.9200
BOND        47
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 2
            12   11  12 1
            13   12  13 1
            14    9  13 2
            15   10  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   11  17 1
            20   16  18 1
            21    5  19 1
            22   19  20 1
            23   20  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   19  26 2
            29   21  27 1 #Up
            30   27  28 1
            31   27  29 2
            32   24  30 2
            33   14  31 2
            34   32  33 1
            35   32  34 1
            36   33  35 1
            37   35  36 1
            38   33  37 1
            39   33  38 1
            40   37  39 1
            41   42  43 1
            42   42  49 1
            43   43  44 1
            44   44  45 1
            45   43  46 1
            46   43  48 1
            47   46  47 1
BRACKET     1    30.8700  -21.0000   30.8700  -15.5400
            1    38.5700  -15.5400   38.5700  -21.0000
            1  2
 ORIGINAL  1   32  33  35  36  37  39  38  34
 REPEAT    1   42  43  44  45  46  47  48  49

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