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- ChemComp-AND: 3-BETA-HYDROXY-5-ANDROSTEN-17-ONE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: AND
NameName: 3-beta-hydroxy-5-androsten-17-one
Commenthormone*YM

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Chemical information

Composition
Formula: C19H28O2 / Number of atoms: 49 / Formula weight: 288.424 / Formal charge: 0
Others

1coy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AND / Model coordinates PDB-ID: 1COY
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / SureChEMBL / SwissLipids / 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 10.04O=C3CCC4C1C(C2(C(=CC1)CC(O)CC2)C)CCC34C
CACTVS 3.341C[C]12CC[CH]3[CH](CC=C4C[CH](O)CC[C]34C)[CH]1CCC2=O
OpenEye OEToolkits 1.5.0CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C

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SMILES CANONICAL

CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O
OpenEye OEToolkits 1.5.0C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C

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InChI

InChI 1.03InChI=1S/C19H28O2/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/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1

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InChIKey

InChI 1.03FMGSKLZLMKYGDP-USOAJAOKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3alpha,8alpha)-3-hydroxyandrost-5-en-17-one
OpenEye OEToolkits 1.5.0(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

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