TOK

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

Created:	2011-08-08
Last modified:	2011-08-08

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1 entries where TOK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	61
Chiral Atom Count	6
Bond Count	66
Aromatic Bond Count	10

2D diagram of TOK

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Chemical Component Summary
Name	(3alpha,8alpha)-17-(1H-benzimidazol-1-yl)androsta-5,16-dien-3-ol
Systematic Name (OpenEye OEToolkits)	(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
Formula	C₂₆ H₃₂ N₂ O
Molecular Weight	388.545
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n2c1ccccc1n(c2)C4=CCC5C6CC=C3CC(O)CCC3(C)C6CCC45C
SMILES	CACTVS	3.370	C[C]12CC[CH](O)CC1=CC[CH]3[CH]2CC[C]4(C)[CH]3CC=C4n5cnc6ccccc56
SMILES	OpenEye OEToolkits	1.7.2	CC12CCC(CC1=CCC3C2CCC4(C3CC=C4n5cnc6c5cccc6)C)O
Canonical SMILES	CACTVS	3.370	C[C@]12CC[C@H](O)CC1=CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4n5cnc6ccccc56
Canonical SMILES	OpenEye OEToolkits	1.7.2	C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4n5cnc6c5cccc6)C)O
InChI	InChI	1.03	InChI=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
InChIKey	InChI	1.03	PAFKTGFSEFKSQG-PAASFTFBSA-N

Drug Info: DrugBank

DrugBank ID	DB12415
Name	Galeterone
Groups	investigational
Description	Galeterone has been used in trials studying the treatment of Prostate Cancer.
Synonyms	Galeterone
Categories	Androstanes Androstenes Enzyme Inhibitors Fused-Ring Compounds Heterocyclic Compounds, Fused-Ring Steroid 17-alpha-Hydroxylase, antagonists & inhibitors Steroids
CAS number	851983-85-2

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2105738
PubChem	11188409
ChEMBL	CHEMBL2105738

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.