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- ChemComp-AOI: Androsterone -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: AOI
NameName: Androsterone
Synonyms: (3alpha,5beta,8alpha,10alpha,13alpha,14beta)-3-hydroxyandrostan-17-one
Commenthormone*YM

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Chemical information

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

1x8j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AOI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1X8J
History
Create componentJun 25, 2013
Initial releaseJul 3, 2013
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / HMDB / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / 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 12.01O=C2C1(CCC3C(C1CC2)CCC4C3(CCC(O)C4)C)C
CACTVS 3.385C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O
OpenEye OEToolkits 1.7.6CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O

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SMILES CANONICAL

CACTVS 3.385C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O
OpenEye OEToolkits 1.7.6C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O

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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/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1

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InChIKey

InChI 1.03QGXBDMJGAMFCBF-HLUDHZFRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3alpha,5beta,8alpha,10alpha,13alpha,14beta)-3-hydroxyandrostan-17-one
OpenEye OEToolkits 1.7.6(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxidanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

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PDB entries

Showing all 3 items

PDB-1nfq:
Rv2002 gene product from Mycobacterium tuberculosis

PDB-1x8j:
Crystal structure of retinol dehydratase in complex with androsterone and inactive cofactor PAP

PDB-1yb1:
Crystal structure of human 17-beta-hydroxysteroid dehydrogenase type XI

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