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- ChemComp-AON: 5-ALPHA-ANDROSTANE-3-BETA,17-ALPHA-DIOL -

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Basic information

EntryDatabase: PDB chemical components / ID: AON
NameName: 5-alpha-androstane-3-beta,17-alpha-diol

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Chemical information

Composition
Formula: C19H32O2 / Number of atoms: 53 / Formula weight: 292.456 / Formal charge: 0
Others

1lhn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AON / Model coordinates PDB-ID: 1LHN
History
Create componentApr 24, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEBI / DrugBank / HMDB / LipidMaps / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 10.04OC4CC3C(C1C(C2C(C)(CC1)C(O)CC2)CC3)(C)CC4
CACTVS 3.341C[C]12CC[CH]3[CH](CC[CH]4C[CH](O)CC[C]34C)[CH]1CC[CH]2O
OpenEye OEToolkits 1.5.0CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O

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SMILES CANONICAL

CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@H]2O
OpenEye OEToolkits 1.5.0C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4O)C)O

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InChI

InChI 1.03InChI=1S/C19H32O2/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/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17+,18-,19-/m0/s1

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InChIKey

InChI 1.03CBMYJHIOYJEBSB-MFXFBURESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3beta,5beta,17beta)-androstane-3,17-diol
OpenEye OEToolkits 1.5.0(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

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PDB entries

Showing all 1 items

PDB-1lhn:
CRYSTAL STRUCTURE OF THE N-TERMINAL LG-DOMAIN OF SHBG IN COMPLEX WITH 5ALPHA-ANDROSTANE-3BETA,17ALPHA-DIOL

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