KEGG   DRUG: BatabulinHelp
Entry
D06560                      Drug                                   

Name
Batabulin (USAN/INN)
Formula
C13H7F6NO3S
Exact mass
371.0051
Mol weight
371.255
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Chemical structure group: DG01412
Efficacy
Antineoplastic, Tubulin polymerization inhibitor
Target
  Pathway
hsa04540  Gap junction
Brite
Target-based classification of drugs [BR:br08310]
 Not elsewhere classified
  Cellular process
   Cytoskeleton
    TUBB
     D06560  Batabulin (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 195533-53-0
PubChem: 47208216
ChEMBL: CHEMBL79280
PDB-CCD: T13[PDBj]
LigandBox: D06560
LinkDB All DBs
KCF data Show

ATOM        24
            1   C8y C    33.4383  -19.1969
            2   O2a O    34.6195  -19.8917
            3   C8x C    33.4383  -17.7378
            4   C8y C    32.1876  -19.8917
            5   C1a C    35.8007  -19.1969
            6   C8x C    32.1876  -17.0429
            7   C8x C    31.0064  -19.1969
            8   C8y C    31.0064  -17.7378
            9   N1b N    29.8253  -17.0429
            10  S4a S    28.5746  -17.7378
            11  C8y C    27.3934  -17.0429
            12  O3c O    29.8253  -18.5020
            13  O3c O    27.5324  -18.5020
            14  X   F    32.1706  -21.3047
            15  C8y C    27.4047  -15.6479
            16  C8y C    26.2008  -14.9398
            17  C8y C    24.9856  -15.6283
            18  C8y C    24.9742  -17.0232
            19  C8y C    26.1781  -17.7314
            20  X   F    26.1669  -19.1397
            21  X   F    23.7398  -17.7223
            22  X   F    23.7725  -14.9144
            23  X   F    26.2123  -13.5528
            24  X   F    28.6206  -14.9591
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12   10  13 2
            13    7   8 2
            14    4  14 1
            15   11  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   11  19 1
            21   19  20 1
            22   18  21 1
            23   17  22 1
            24   16  23 1
            25   15  24 1

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