Chemical Components in the PDB

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TOK : Summary

Code

TOK

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
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

Formula

C26 H32 N2 O

Formal charge

0

Molecular weight

388.545 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

PAFKTGFSEFKSQG-PAASFTFBSA-N
TOK

wwPDB Information

Atom count

61 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-08-08

Last modified at

2012-01-20

Status

Released

Obsoleted

Not Assigned