KEGG   COMPOUND: C11372Help
Entry
C11372                      Compound                               

Name
ICI D1694;
ZD1694;
Tomudex;
Raltitrexed
Formula
C21H22N4O6S
Exact mass
458.126
Mol weight
458.4876
Structure
Mol fileKCF fileDB search
Remark
Same as: D01064
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: 13546
ChEBI: 5847
ChEMBL: CHEMBL225071
PDB-CCD: D16[PDBj]
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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