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- ChemComp-AOX: (3Beta,5alpha)-3-Hydroxyandrostan-17-one -

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Basic information

EntryDatabase: PDB chemical components / ID: AOX
NameName: (3Beta,5alpha)-3-Hydroxyandrostan-17-one / Synonyms: Epiandrosterone

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Chemical information

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

3uzx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AOX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UZX
History
Create componentDec 18, 2011
Other modificationDec 25, 2011
Modify synonymsMar 1, 2021
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 12.01O=C2C1(CCC3C(C1CC2)CCC4C3(CCC(O)C4)C)C
CACTVS 3.370C[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 3.370C[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-LUJOEAJASA-N

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PDB entries

Showing all 5 items

PDB-1ov4:
Crystal structure of human DHEA-ST complexed with androsterone

PDB-2qp3:
Identification and Characterization of Two Amino Acids Critical for the Substrate Inhibition of SULT2A1

PDB-2qp4:
Identification and Characterization of Two Amino Acids Critical for the Substrate Inhibition of SULT2A1

PDB-3uzx:
Crystal structure of 5beta-reductase (AKR1D1) E120H mutant in complex with NADP+ and epiandrosterone

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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