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- ChemComp-TOK: (3alpha,8alpha)-17-(1H-benzimidazol-1-yl)androsta-5,16-dien-3-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: TOK
NameName: (3alpha,8alpha)-17-(1H-benzimidazol-1-yl)androsta-5,16-dien-3-ol

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Chemical information

Composition
Formula: C26H32N2O / Number of atoms: 61 / Formula weight: 388.545 / Formal charge: 0
Others

3swz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TOK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SWZ
History
Create componentAug 8, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01n2c1ccccc1n(c2)C4=CCC5C6CC=C3CC(O)CCC3(C)C6CCC45C
CACTVS 3.370C[C]12CC[CH](O)CC1=CC[CH]3[CH]2CC[C]4(C)[CH]3CC=C4n5cnc6ccccc56
OpenEye OEToolkits 1.7.2CC12CCC(CC1=CCC3C2CCC4(C3CC=C4n5cnc6c5cccc6)C)O

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SMILES CANONICAL

CACTVS 3.370C[C@]12CC[C@H](O)CC1=CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4n5cnc6ccccc56
OpenEye OEToolkits 1.7.2C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4n5cnc6c5cccc6)C)O

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InChI

InChI 1.03InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1

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InChIKey

InChI 1.03PAFKTGFSEFKSQG-PAASFTFBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3alpha,8alpha)-17-(1H-benzimidazol-1-yl)androsta-5,16-dien-3-ol
OpenEye OEToolkits 1.7.2(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

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PDB entries

Showing all 1 items

PDB-3swz:
Human Cytochrome P450 17A1 in complex with TOK-001

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