KEGG   DRUG: Pelitrexol
Entry
D05400                      Drug                                   
Name
Pelitrexol (USAN/INN)
Formula
C20H25N5O6S
Exact mass
463.1526
Mol weight
463.5074
Structure
Simcomp
Class
Antineoplastic
 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
Drug groups [BR:br08330]
 Antineoplastic
  DG02018  Antimetabolite
   DG01978  Folic acid analog
    D05400  Pelitrexol
Target-based classification of drugs [BR:br08310]
 Enzymes
  Ligases (EC6)
   GART
    GART
     D05400  Pelitrexol (USAN/INN)
Other DBs
CAS: 446022-33-9
PubChem: 47207076
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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