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- ChemComp-B81: (3alpha,8alpha,17beta)-androst-5-ene-3,17-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: B81
NameName: (3alpha,8alpha,17beta)-androst-5-ene-3,17-diol / Synonyms: 5-Androstenediol

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Chemical information

Composition
Formula: C19H30O2 / Number of atoms: 51 / Formula weight: 290.44 / Formal charge: 0
Others

3igw
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B81 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IGW
History
Create componentJul 29, 2009
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 11.02OC4CCC1(C(=CCC2C1CCC3(C2CCC3O)C)C4)C
CACTVS 3.352C[C]12CC[CH]3[CH](CC=C4C[CH](O)CC[C]34C)[CH]1CC[CH]2O
OpenEye OEToolkits 1.7.0CC12CCC3C(C1CCC2O)CC=C4C3(CCC(C4)O)C

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SMILES CANONICAL

CACTVS 3.352C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O
OpenEye OEToolkits 1.7.0C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC=C4[C@@]3(CC[C@@H](C4)O)C

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InChI

InChI 1.03InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1

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InChIKey

InChI 1.03QADHLRWLCPCEKT-LOVVWNRFSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(3alpha,8alpha,17beta)-androst-5-ene-3,17-diol
OpenEye OEToolkits 1.6.1(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

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PDB entries

Showing all 4 items

PDB-3klp:
17beta-HSD1 in complex with A-diol

PDB-9ebg:
Crystal structure of the hERalpha LBD complexed with androstenediol and SRC 2-2 peptide

PDB-9ebl:
Crystal structure of the hERbeta LBD complexed with androstenediol and SRC 2-2 peptide (crystal form 1)

PDB-9ecf:
Crystal structure of the hERbeta LBD complexed with androstenediol and SRC 2-2 peptide (crystal form 2)

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