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- ChemComp-AER: Abiraterone -

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Basic information

EntryDatabase: PDB chemical components / ID: AER
NameName: Abiraterone
Synonyms: (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

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Chemical information

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

3ruk

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: AER / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RUK
History
Create componentMay 6, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 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 12.01OC4CC3=CCC5C2C(C(c1cccnc1)=CC2)(C)CCC5C3(C)CC4
CACTVS 3.370C[C]12CC[CH](O)CC1=CC[CH]3[CH]2CC[C]4(C)[CH]3CC=C4c5cccnc5
OpenEye OEToolkits 1.7.2CC12CCC(CC1=CCC3C2CCC4(C3CC=C4c5cccnc5)C)O

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SMILES CANONICAL

CACTVS 3.370C[C@]12CC[C@H](O)CC1=CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5
OpenEye OEToolkits 1.7.2C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C)O

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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/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1

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InChIKey

InChI 1.03GZOSMCIZMLWJML-VJLLXTKPSA-N

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PDB entries

Showing all 6 items

PDB-3ruk:
Human Cytochrome P450 CYP17A1 in complex with Abiraterone

PDB-4nkv:
Human steroidogenic cytochrome P450 17A1 mutant A105L with inhibitor abiraterone

PDB-4r1z:
Zebra fish cytochrome P450 17A1 with Abiraterone

PDB-4r20:
Zebra fish cytochrome P450 17A2 with Abiraterone

PDB-6b82:
Zebra Fish CYP-450 17A1 Mutant Abiraterone Complex

PDB-6wr1:
Human steroidogenic cytochrome P450 17A1 mutant N52Y with inhibitor abiraterone

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