Chemical Components in the PDB

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AER : Summary

Code

AER

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.2 (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

Formula

C24 H31 N O

Formal charge

0

Molecular weight

349.509 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC4CC3=CCC5C2C(C(c1cccnc1)=CC2)(C)CCC5C3(C)CC4
SMILES CACTVS 3.370 C[C]12CC[CH](O)CC1=CC[CH]3[CH]2CC[C]4(C)[CH]3CC=C4c5cccnc5
SMILES OpenEye OEToolkits 1.7.2 CC12CCC(CC1=CCC3C2CCC4(C3CC=C4c5cccnc5)C)O
Canonical SMILES CACTVS 3.370 C[C@]12CC[C@H](O)CC1=CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5
Canonical SMILES OpenEye OEToolkits 1.7.2 C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C)O

IUPAC InChI

InChI=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

IUPAC InChI key

GZOSMCIZMLWJML-VJLLXTKPSA-N
AER

wwPDB Information

Atom count

57 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2011-05-06

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned