Chemical Components in the PDB

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K2B : Summary

Code

K2B

One-letter code

X

Molecule name

(8ALPHA,9BETA)-CHOLEST-4-EN-3-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (8alpha,9beta)-cholest-4-en-3-one
OpenEye OEToolkits 1.6.1 (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Formula

C27 H44 O

Formal charge

0

Molecular weight

384.638 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C4C=C2C(C1CCC3(C(C1CC2)CCC3C(C)CCCC(C)C)C)(C)CC4
SMILES CACTVS 3.352 CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C
SMILES OpenEye OEToolkits 1.6.1 CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Canonical SMILES CACTVS 3.352 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILES OpenEye OEToolkits 1.6.1 CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

IUPAC InChI

InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1

IUPAC InChI key

NYOXRYYXRWJDKP-GYKMGIIDSA-N
K2B

wwPDB Information

Atom count

72 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-02-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned