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- ChemComp-HCD: (3alpha,8alpha)-cholest-5-ene-3,20-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: HCD
NameName: (3alpha,8alpha)-cholest-5-ene-3,20-diol / Synonyms: 20S-hydroxycholesterol

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Chemical information

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

3na1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HCD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NA1
History
Create componentJun 2, 2010
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 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 12.01OC(C4C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)CC4)C)(C)CCCC(C)C
CACTVS 3.370CC(C)CCC[C](C)(O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
OpenEye OEToolkits 1.7.0CC(C)CCCC(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O

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SMILES CANONICAL

CACTVS 3.370CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
OpenEye OEToolkits 1.7.0CC(C)CCC[C@@](C)([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)O

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InChI

InChI 1.03InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1

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InChIKey

InChI 1.03MCKLJFJEQRYRQT-APGJSSKUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3alpha,8alpha)-cholest-5-ene-3,20-diol
OpenEye OEToolkits 1.7.0(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-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

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PDB entries

Showing all 5 items

PDB-3na1:
Crystal structure of human CYP11A1 in complex with 20-hydroxycholesterol

PDB-5kzv:
Crystal structure of the xenopus Smoothened cysteine-rich domain (CRD) in complex with 20(S)-hydroxycholesterol

PDB-6t4t:
ROR(gamma)t ligand binding domain in complex with 20-alpha-hydroxycholesterol and allosteric ligand FM26

PDB-6t4u:
ROR(gamma)t ligand binding domain in complex with 20-alpha-hydroxycholesterol and allosteric ligand MRL871

PDB-6t4w:
ROR(gamma)t ligand binding domain in complex with 20-alpha-hydroxycholesterol and allosteric ligand Glenmark

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