KEGG   DRUG: VedotinHelp
Entry
D09691                      Drug                                   

Name
Vedotin (USAN);
Monomethyl auristatin E;
MMAE
Formula
C39H67N5O7
Exact mass
717.5041
Mol weight
717.9786
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Efficacy
Antineoplastic, Tubulin polymerization inhibitor
Other DBs
CAS: 474645-27-7
PubChem: 124490431
ChEMBL: CHEMBL2103835
PDB-CCD: 4Q5[PDBj]
LigandBox: D09691
LinkDB All DBs
KCF data Show

ATOM        51
            1   C1c C    21.1584  -28.4062
            2   C1c C    19.9613  -27.7020
            3   C1c C    18.7642  -28.4062
            4   N1c N    19.9613  -26.2936
            5   C1a C    21.1584  -25.5894
            6   C5a C    18.7642  -25.5894
            7   O5a O    17.5671  -26.2936
            8   C1c C    18.7642  -24.1810
            9   N1b N    17.5671  -23.4768
            10  C1c C    19.9613  -23.4768
            11  C1a C    21.1584  -24.1810
            12  C1a C    19.9613  -22.0684
            13  C5a C    16.3699  -24.1810
            14  C1c C    15.1728  -23.4768
            15  O5a O    16.3699  -25.5894
            16  C1c C    13.9757  -24.1810
            17  C1a C    12.7786  -23.4768
            18  N1b N    15.1728  -22.0684
            19  C1a C    13.9757  -25.5894
            20  C1a C    13.9757  -21.3643
            21  C1b C    22.3556  -27.7020
            22  C5a C    23.5527  -28.4062
            23  O2a O    21.1584  -29.8146
            24  N1y N    24.7498  -27.7020
            25  C1c C    27.3553  -28.4062
            26  C1c C    28.5525  -27.7020
            27  C1y C    26.1582  -27.7020
            28  C5a C    29.7496  -28.4062
            29  N1b N    30.9467  -27.7020
            30  C1c C    32.1438  -28.4062
            31  C1c C    33.3410  -27.7020
            32  O1a O    34.5381  -28.4062
            33  C8y C    33.3410  -26.2936
            34  C8x C    32.1438  -25.5894
            35  C8x C    32.1438  -24.1810
            36  C8x C    33.3410  -23.4768
            37  C8x C    34.6085  -24.1810
            38  C8x C    34.6085  -25.5894
            39  C1x C    24.3273  -26.3640
            40  C1x C    25.4540  -25.5190
            41  C1x C    26.5807  -26.3640
            42  O5a O    23.5527  -29.8146
            43  O5a O    29.7496  -29.8146
            44  C1a C    32.1438  -29.8146
            45  O2a O    27.3553  -29.8146
            46  C1a C    28.5750  -30.5187
            47  C1a C    28.5525  -26.2936
            48  C1b C    17.5388  -27.7119
            49  C1a C    16.3503  -28.4112
            50  C1a C    18.7642  -29.8146
            51  C1a C    22.3781  -30.5187
BOND        52
            1     1   2 1
            2     2   3 1
            3     2   4 1
            4     4   5 1
            5     4   6 1
            6     6   7 2
            7     8   6 1 #Up
            8     8   9 1
            9     8  10 1
            10   10  11 1
            11   10  12 1
            12    9  13 1
            13   13  14 1
            14   13  15 2
            15   14  16 1
            16   16  17 1
            17   14  18 1 #Down
            18   16  19 1
            19   18  20 1
            20    1  21 1
            21   21  22 1
            22    1  23 1 #Up
            23   22  24 1
            24   25  26 1
            25   25  27 1
            26   26  28 1
            27   28  29 1
            28   29  30 1
            29   30  31 1
            30   31  32 1
            31   31  33 1 #Down
            32   33  34 1
            33   34  35 2
            34   35  36 1
            35   36  37 2
            36   37  38 1
            37   33  38 2
            38   27  24 1
            39   24  39 1
            40   39  40 1
            41   40  41 1
            42   27  41 1
            43   22  42 2
            44   28  43 2
            45   30  44 1 #Up
            46   25  45 1 #Up
            47   45  46 1
            48   26  47 1 #Up
            49    3  48 1
            50   48  49 1
            51    3  50 1 #Up
            52   23  51 1

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