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- ChemComp-5SD: 5ALPHA-ANDROSTAN-3,17-DIONE -

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Basic information

EntryDatabase: PDB chemical components / ID: 5SD
NameName: 5alpha-androstan-3,17-dione

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Chemical information

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

1ohs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5SD / Model coordinates PDB-ID: 1OHS
History
Create componentMay 30, 2003
Modify descriptorJun 4, 2011
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 10.04O=C3CC4CCC2C1C(C(=O)CC1)(CCC2C4(C)CC3)C
CACTVS 3.341C[C]12CCC(=O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O
OpenEye OEToolkits 1.5.0CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4=O)C

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SMILES CANONICAL

CACTVS 3.341C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O
OpenEye OEToolkits 1.5.0C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=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/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1

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InChIKey

InChI 1.03RAJWOBJTTGJROA-WZNAKSSCSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 3 items

PDB-1ohs:
CRYSTAL STRUCTURE OF 5-3-KETOSTEROID ISOMERASE MUTANT Y14F/D38N FROM PSEUDOMONAS TESTOSTERONI COMPLEXED WITH ANDROSTANEDIONE

PDB-1qyw:
Crystal structure of human estrogenic 17beta-hydroxysteroid dehydrogenase complex with androstanedione and NADP

PDB-4xo6:
Crystal structure of human 3-alpha hydroxysteroid dehydrogenase type 3 in complex with NADP+, 5alpha-androstan-3,17-dione and (3beta, 5alpha)-3-hydroxyandrostan-17-one

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