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- ChemComp-UDJ: (5alpha,8alpha)-17-(pyridin-3-yl)androst-16-en-3-one -

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Basic information

EntryDatabase: PDB chemical components / ID: UDJ
NameName: (5alpha,8alpha)-17-(pyridin-3-yl)androst-16-en-3-one

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Chemical information

Composition
Formula: C24H31NO / Number of atoms: 57 / Formula weight: 349.509 / Formal charge: 0
Others

6ww0

Type: non-polymer / PDB classification: HETAIN / Three letter code: UDJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WW0
History
Create componentMay 8, 2020
Initial releaseMay 26, 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 12.01c1ccncc1C=4C3(CCC5C2(CCC(=O)CC2CCC5C3CC=4)C)C
CACTVS 3.385C[C]12CCC(=O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH]3CC=C4c5cccnc5
OpenEye OEToolkits 2.0.7CC12CCC(=O)CC1CCC3C2CCC4(C3CC=C4c5cccnc5)C

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SMILES CANONICAL

CACTVS 3.385C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5
OpenEye OEToolkits 2.0.7C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C

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InChI

InChI 1.03InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-4,7,13,15,17,19,21-22H,5-6,8-12,14H2,1-2H3/t17-,19-,21-,22-,23-,24+/m0/s1

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InChIKey

InChI 1.03FKNZCFYWNHCQGE-IRMBCWQZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5alpha,8alpha)-17-(pyridin-3-yl)androst-16-en-3-one
OpenEye OEToolkits 2.0.7(5~{S},8~{R},9~{S},10~{S},13~{S},14~{S})-10,13-dimethyl-17-pyridin-3-yl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one

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PDB entries

Showing all 1 items

PDB-6ww0:
Human steroidogenic cytochrome P450 17A1 with 3-keto-5alpha-abiraterone analog

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