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- ChemComp-3NQ: 6-oxime-17-(3-pyridyl)-androst-16-en-3-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: 3NQ
NameName: 6-oxime-17-(3-pyridyl)-androst-16-en-3-ol

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Chemical information

Composition
Formula: C24H32N2O2 / Number of atoms: 60 / Formula weight: 380.523 / Formal charge: 0
Others

4rfi
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3NQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RFI
History
Create componentSep 26, 2014
Initial releaseJun 6, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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\N=C3/CC5C2C(C(c1cccnc1)=CC2)(C)CCC5C4(C)CCC(O)CC34
CACTVS 3.385C[C]12CC[CH](O)C[CH]1C(C[CH]3[CH]2CC[C]4(C)[CH]3CC=C4c5cccnc5)=NO
OpenEye OEToolkits 1.7.6CC12CCC(CC1C(=NO)CC3C2CCC4(C3CC=C4c5cccnc5)C)O

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SMILES CANONICAL

CACTVS 3.385C[C@]12CC[C@H](O)C[C@@H]1/C(C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5)=N/O
OpenEye OEToolkits 1.7.6C[C@]12CC[C@@H](C[C@@H]1/C(=N/O)/C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C)O

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InChI

InChI 1.03InChI=1S/C24H32N2O2/c1-23-10-8-20-17(19(23)6-5-18(23)15-4-3-11-25-14-15)13-22(26-28)21-12-16(27)7-9-24(20,21)2/h3-5,11,14,16-17,19-21,27-28H,6-10,12-13H2,1-2H3/b26-22+/t16-,17-,19-,20-,21+,23+,24+/m0/s1

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InChIKey

InChI 1.03ZKFOPNLIHMQTMV-ZVWUODORSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3alpha,5alpha,6E,8alpha)-6-(hydroxyimino)-17-(pyridin-3-yl)androst-16-en-3-ol
OpenEye OEToolkits 1.7.6(3S,5S,6E,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol

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PDB entries

Showing all 1 items

PDB-6cir:
Human Cytochrome P450 17A1 in complex with inhibitor: abiraterone C6 oxime

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