Chemical Components in the PDB

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HC9 : Summary

Code

HC9

One-letter code

X

Molecule name

(3alpha,8alpha,22R)-cholest-5-ene-3,22-diol

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Formula

C27 H46 O2

Formal charge

0

Molecular weight

402.653 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 CC(C)CC[CH](O)[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
SMILES OpenEye OEToolkits 1.7.0 CC(C)CCC(C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O
Canonical SMILES CACTVS 3.352 CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILES OpenEye OEToolkits 1.7.0 C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)[C@@H](CCC(C)C)O

IUPAC InChI

InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25+,26-,27+/m0/s1

IUPAC InChI key

RZPAXNJLEKLXNO-GFKLAVDKSA-N
HC9

wwPDB Information

Atom count

75 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-01-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned