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- ChemComp-HCR: 7-HYDROXYCHOLESTEROL -

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Basic information

EntryDatabase: PDB chemical components / ID: HCR
NameName: 7-hydroxycholesterol / Synonyms: (3BETA,7BETA)-CHOLEST-5-ENE-3,7-DIOL

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Chemical information

Composition
Formula: C27H46O2 / Number of atoms: 75 / Formula weight: 402.653 / Formal charge: 0
Others

1zht

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HCR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1ZHT
History
Create componentMay 9, 2005
Modify descriptorJun 4, 2011
Other modificationOct 2, 2015
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385CC(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
OpenEye OEToolkits 1.7.6C[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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03OYXZMSRRJOYLLO-KGZHIOMZSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-1zht:
Structure of yeast oxysterol binding protein Osh4 in complex with 7-hydroxycholesterol

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