KEGG   DRUG: Metesind glucuronateHelp
Entry
D04964                      Drug                                   

Name
Metesind glucuronate (USAN)
Formula
C23H24N4O3S. C6H10O7
Exact mass
630.1996
Mol weight
630.6661
Structure
Mol fileKCF fileDB search
Efficacy
Antineoplastic, Antimetabolite
Comment
specific thymidylate synthase inhibitor
Target
TYMS [HSA:7298] [KO:K00560]
  Pathway
hsa00240  Pyrimidine metabolism
hsa00670  One carbon pool by folate
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Transferases (EC2)
   Methyltransferases
    TYMS
     D04964  Metesind glucuronate (USAN)
BRITE hierarchy
Other DBs
CAS: 157182-23-5
PubChem: 47206700
LigandBox: D04964
NIKKAJI: J594.485F
KCF data Show

ATOM        44
            1   C8x C     7.6300  -17.0800
            2   C8x C     7.6300  -18.4800
            3   C8y C     8.8424  -19.1800
            4   C8y C    10.0549  -18.4800
            5   C8y C    10.0549  -17.0800
            6   C8x C     8.8424  -16.3800
            7   C8y C    11.2673  -19.1800
            8   C8x C    12.4797  -18.4800
            9   C8x C    12.4797  -17.0800
            10  C8y C    11.2673  -16.3800
            11  N1c N    11.2673  -14.9800
            12  C2y C     9.4024  -20.5800
            13  N2x N    10.8473  -20.5800
            14  N1a N     8.6107  -21.7497
            15  C1b C    12.4818  -14.2788
            16  C1a C    10.0569  -14.2812
            17  C8y C    13.6783  -14.9698
            18  C8x C    13.6783  -16.3797
            19  C8x C    14.8908  -17.0797
            20  C8y C    16.1032  -16.3796
            21  C8x C    16.1031  -14.9697
            22  C8x C    14.8907  -14.2698
            23  S4a S    17.3134  -17.0783
            24  N1y N    18.5090  -17.7686
            25  O3c O    18.0066  -15.8773
            26  O3c O    16.6071  -18.3021
            27  C1x C    18.5092  -19.1797
            28  C1x C    19.7217  -19.8795
            29  O2x O    20.9341  -19.1793
            30  C1x C    20.9338  -17.7682
            31  C1x C    19.7213  -17.0684
            32  C4a C    24.7915  -18.3513
            33  C1c C    25.9825  -19.0519
            34  C1c C    27.2436  -18.3513
            35  C1c C    28.4346  -19.0519
            36  C1c C    29.6256  -18.3513
            37  C6a C    30.8866  -19.0519
            38  O6a O    32.0776  -18.3513
            39  O1a O    25.9825  -20.4530
            40  O1a O    27.2436  -16.9501
            41  O1a O    28.4346  -20.4530
            42  O1a O    29.6256  -16.9501
            43  O6a O    30.8866  -20.4530
            44  O4a O    23.6005  -19.0519
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     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12   10  11 1
            13    3  12 1
            14    7  13 1
            15   12  13 2
            16   12  14 1
            17   11  15 1
            18   11  16 1
            19   15  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   17  22 1
            26   20  23 1
            27   23  24 1
            28   23  25 2
            29   23  26 2
            30   24  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   24  31 1
            36   32  33 1
            37   33  34 1
            38   34  35 1
            39   35  36 1
            40   36  37 1
            41   37  38 1
            42   33  39 1 #Up
            43   34  40 1 #Up
            44   35  41 1 #Up
            45   36  42 1 #Down
            46   37  43 2
            47   32  44 2

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