Chemical Components in the PDB

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HCR : Summary

Code

HCR

One-letter code

X

Molecule name

7-HYDROXYCHOLESTEROL

Synonyms

(3BETA,7BETA)-CHOLEST-5-ENE-3,7-DIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (3beta,7alpha,14beta,17alpha)-cholest-5-ene-3,7-diol
OpenEye OEToolkits 1.7.6 (3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

Formula

C27 H46 O2

Formal charge

0

Molecular weight

402.653 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC3C=C4C(C2C3C1C(C(C(C)CCCC(C)C)CC1)(C)CC2)(CCC(O)C4)C
SMILES CACTVS 3.385 CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3[CH](O)C=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
SMILES OpenEye OEToolkits 1.7.6 CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C
Canonical SMILES CACTVS 3.385 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C

IUPAC InChI

InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1

IUPAC InChI key

OYXZMSRRJOYLLO-KGZHIOMZSA-N
HCR

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

2005-05-09

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned