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- ChemComp-ANB: ANDROSTA-1,4-DIENE-3,17-DIONE -

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Basic information

EntryDatabase: PDB chemical components / ID: ANB
NameName: androsta-1,4-diene-3,17-dione

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Chemical information

Composition
Formula: C19H24O2 / Number of atoms: 45 / Formula weight: 284.393 / Formal charge: 0
Others

1h62

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ANB / Model coordinates PDB-ID: 1H62
History
Create componentJun 4, 2001
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=C1C=CC3(C(=C1)CCC4C2CCC(=O)C2(CCC34)C)C
CACTVS 3.341C[C]12CC[CH]3[CH](CCC4=CC(=O)C=C[C]34C)[CH]1CCC2=O
OpenEye OEToolkits 1.5.0CC12CCC3C(C1CCC2=O)CCC4=CC(=O)C=CC34C

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SMILES CANONICAL

CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O
OpenEye OEToolkits 1.5.0C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@]34C

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InChI

InChI 1.03InChI=1S/C19H24O2/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/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1

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InChIKey

InChI 1.03LUJVUUWNAPIQQI-QAGGRKNESA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 5 items

PDB-1h62:
Structure of Pentaerythritol tetranitrate reductase in complex with 1,4-androstadien-3,17-dione

PDB-4c3y:
Crystal structure of 3-ketosteroid delta1-dehydrogenase from Rhodococcus erythropolis SQ1 in complex with 1,4-androstadiene-3,17- dione

PDB-7p18:
Crystal structure of 3-ketosteroid delta1-dehydrogenase from Sterolibacterium denitrificans in complex with 1,4-androstadiene-3,17-dione

PDB-8ju4:
Crystal structure of 3-ketosteroid delta1-dehydrogenase from Rhodococcus erythropolis SQ1 in complex with 1,4-androstadiene-3,17- dione

PDB-8kcz:
Crystal structure of 3-ketosteroid delta1-dehydrogenase from Rhodococcus erythropolis SQ1 in complex with 1,4-androstadiene-3,17- dione

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