KEGG   DRUG: Pelitrexol
Entry
D05400                      Drug                                   

Name
Pelitrexol (USAN/INN)
Formula
C20H25N5O6S
Exact mass
463.1526
Mol weight
463.5074
Structure
Simcomp
Class
Antineoplastic
 DG01978  Folic acid analog
 DG02018  Antimetabolite
  DG01978  Folic acid analog
Efficacy
Antineoplastic, Glycinamide ribonucleotide formyltransferase (GARFT) inhibitor
Target
GART [HSA:2618] [KO:K11787]
  Pathway
hsa00230  Purine metabolism
Interaction
Other map
map01523  Antifolate resistance
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Ligases (EC6)
   GART
    GART
     D05400  Pelitrexol (USAN/INN)
Other DBs
CAS: 446022-33-9
PubChem: 47207076
ChEMBL: CHEMBL2107361
LigandBox: D05400
LinkDB
KCF data

ATOM        32
            1   N4x N    17.0800  -15.5400
            2   C8y C    17.0800  -14.0700
            3   N5x N    18.3400  -13.3700
            4   C8y C    19.5300  -14.0700
            5   C8y C    19.5300  -15.5400
            6   C8y C    18.3400  -16.2400
            7   N1x N    20.7900  -13.3700
            8   C1x C    21.9800  -14.0700
            9   C1y C    21.9800  -15.5400
            10  C1x C    20.7900  -16.2400
            11  O5x O    18.3400  -17.6400
            12  N1a N    15.8900  -13.3700
            13  C1b C    23.1700  -16.1700
            14  C1b C    24.3600  -15.5400
            15  C8y C    25.5500  -16.1700
            16  S2x S    26.6700  -15.4000
            17  C8y C    27.7900  -16.2400
            18  C8x C    27.3000  -17.5700
            19  C8y C    25.9700  -17.5000
            20  C1a C    24.6400  -18.5500
            21  C5a C    28.9800  -16.9400
            22  N1b N    30.1700  -16.2400
            23  O5a O    28.9800  -18.2700
            24  C1c C    31.4300  -16.9400
            25  C1b C    32.5500  -16.2400
            26  C1b C    33.8800  -16.9400
            27  C6a C    35.0000  -16.2400
            28  O6a O    36.3300  -16.9400
            29  C6a C    31.4300  -18.2700
            30  O6a O    32.5500  -18.9700
            31  O6a O    30.1700  -18.9700
            32  O6a O    35.0000  -14.8400
BOND        34
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    6  11 2
            13    2  12 1
            14    9  13 1 #Up
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   15  19 2
            22   19  20 1
            23   17  21 1
            24   21  22 1
            25   21  23 2
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   24  29 1 #Up
            32   29  30 1
            33   29  31 2
            34   27  32 2

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