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- ChemComp-FFA: (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: FFA
NameName: (10alpha,13alpha,14beta,17alpha)-17-hydroxyandrost-4-en-3-one
Synonyms: EPI-TESTOSTERONE
Commentinhibitor, antagonist, hormone*YM

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Chemical information

Composition
Formula: C19H28O2 / Number of atoms: 49 / Formula weight: 288.424 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: FFA
History
Create componentOct 16, 2006
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / 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=C4C=C3C(C2CCC1(C(CCC1O)C2CC3)C)(C)CC4
CACTVS 3.341C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2O
OpenEye OEToolkits 1.5.0CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C

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SMILES CANONICAL

CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O
OpenEye OEToolkits 1.5.0C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=CC(=O)CC[C@]34C

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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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1

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InChIKey

InChI 1.03MUMGGOZAMZWBJJ-KZYORJDKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(10alpha,13alpha,14beta,17alpha)-17-hydroxyandrost-4-en-3-one
OpenEye OEToolkits 1.5.0(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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PDB entries

Showing all 3 items

PDB-2ipf:
Crystal structure of 17alpha-hydroxysteroid dehydrogenase in complex with NADP+ and epi-testosterone

PDB-2ipg:
Crystal structure of 17alpha-hydroxysteroid dehydrogenase mutant K31A in complex with NADP+ and epi-testosterone

PDB-2ipj:
Crystal structure of h3alpha-hydroxysteroid dehydrogenase type 3 mutant Y24A in complex with NADP+ and epi-testosterone

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