KEGG   DRUG: RaltitrexedHelp
Entry
D01064                      Drug                                   

Name
Raltitrexed (JAN/USAN/INN);
Tomudex (TN)
Formula
C21H22N4O6S
Exact mass
458.126
Mol weight
458.4876
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antineoplastic
 DG01978  Folic acid analog
 DG02018  Antimetabolite
  DG01978  Folic acid analog
Remark
Same as: C11372
ATC code: L01BA03
Efficacy
Antineoplastic, Antimetabolite
Comment
AAdvanced colorectal cancer treatment
Target
TYMS [HSA:7298] [KO:K00560]
  Pathway
hsa00240  Pyrimidine metabolism
hsa00670  One carbon pool by folate
Interaction
Drug interaction
Structure map
map07041  Antineoplastics - antimetabolic agents
Other map
map01523  Antifolate resistance
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01B ANTIMETABOLITES
    L01BA Folic acid analogues
     L01BA03 Raltitrexed
      D01064  Raltitrexed (JAN/USAN/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Transferases (EC2)
   Methyltransferases
    TYMS
     D01064  Raltitrexed (JAN/USAN/INN)
BRITE hierarchy
Other DBs
CAS: 112887-68-0
PubChem: 7848127
ChEBI: 5847
ChEMBL: CHEMBL225071
DrugBank: DB00293
PDB-CCD: D16[PDBj]
LigandBox: D01064
NIKKAJI: J409.820J
LinkDB All DBs
KCF data Show

ATOM        32
            1   S2x S    30.1700  -18.9000
            2   C8y C    31.2900  -19.7400
            3   C8x C    30.8700  -21.0700
            4   C8x C    29.4700  -21.0700
            5   C8y C    28.9800  -19.7400
            6   N1c N    27.7900  -19.0400
            7   C1b C    26.6000  -19.7400
            8   C1a C    27.7900  -17.6400
            9   C8y C    25.4100  -19.0400
            10  C8x C    24.1500  -19.7400
            11  C8x C    24.1500  -16.9400
            12  C8x C    25.4100  -17.6400
            13  C8y C    22.9600  -17.6400
            14  C8y C    22.9600  -19.0400
            15  C8y C    21.7700  -19.7400
            16  N4x N    20.5100  -19.0400
            17  C8y C    20.5100  -17.6400
            18  N5x N    21.7700  -16.9400
            19  C1a C    19.3200  -16.9400
            20  O5x O    21.7700  -21.1400
            21  C5a C    32.4800  -20.4400
            22  N1b N    33.6700  -19.7400
            23  O5a O    32.4800  -21.8400
            24  C1c C    34.9300  -20.4400
            25  C1b C    36.1200  -19.7400
            26  C6a C    34.9300  -21.8400
            27  C1b C    37.3100  -20.4400
            28  O6a O    36.1200  -22.5400
            29  O6a O    33.6700  -22.5400
            30  C6a C    38.5700  -19.8100
            31  O6a O    39.7600  -20.5100
            32  O6a O    38.5700  -18.4100
BOND        34
            1    11  12 2
            2    12   9 1
            3     1   2 1
            4    13  14 2
            5    14  15 1
            6    15  16 1
            7    16  17 1
            8    17  18 2
            9    18  13 1
            10   17  19 1
            11   15  20 2
            12    3   4 1
            13    5   6 1
            14    4   5 2
            15    6   7 1
            16    6   8 1
            17    5   1 1
            18    7   9 1
            19    2   3 2
            20    9  10 2
            21   10  14 1
            22   13  11 1
            23   21  22 1
            24   21  23 2
            25   22  24 1
            26   24  25 1
            27   24  26 1 #Up
            28   25  27 1
            29   26  28 1
            30   26  29 2
            31   27  30 1
            32   30  31 1
            33   30  32 2
            34   21   2 1

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