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- ChemComp-ESR: 5-ALPHA-ESTRAN-3,17-DIONE -

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Basic information

EntryDatabase: PDB chemical components / ID: ESR
NameName: 5-alpha-estran-3,17-dione
Synonyms: (13S)-13-METHYLDODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17(2H,4H)-DIONE

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Chemical information

Composition
Formula: C18H26O2 / Number of atoms: 46 / Formula weight: 274.398 / Formal charge: 0
Others

1ohp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ESR / Model coordinates PDB-ID: 1OHP
History
Modify nameFeb 26, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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=C4CC3CCC2C1CCC(=O)C1(C)CCC2C3CC4
CACTVS 3.341C[C]12CC[CH]3[CH]4CCC(=O)C[CH]4CC[CH]3[CH]1CCC2=O
OpenEye OEToolkits 1.5.0CC12CCC3C(C1CCC2=O)CCC4C3CCC(=O)C4

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SMILES CANONICAL

CACTVS 3.341C[C@]12CC[C@@H]3[C@H]4CCC(=O)C[C@@H]4CC[C@H]3[C@@H]1CCC2=O
OpenEye OEToolkits 1.5.0C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@H]3CCC(=O)C4

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InChI

InChI 1.03InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-16H,2-10H2,1H3/t11-,13-,14+,15+,16-,18-/m0/s1

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InChIKey

InChI 1.03CRDKSBHJIGNEOH-IMRIKWHGSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-1ohp:
CRYSTAL STRUCTURE OF 5-3-KETOSTEROID ISOMERASE MUTANT D38N FROM PSEUDOMONAS TESTOSTERONI COMPLEXED WITH 5ALPHA-ESTRAN-3,17-DIONE

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