SEQ2FUN

BioLiP

PDB CCD ID: U7P
Number of entries in BioLiP: 4
Chemical formula: C24 H29 N O
InChI: InChI=1S/C24H29NO/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/h3-4,7,13-15,19,21-22H,5-6,8-12H2,1-2H3/t19-,21-,22-,23-,24+/m0/s1
InChIKey: GYJZZAJJENTSTP-NHFPKVKZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C
CACTVS 3.385C[C]12CCC(=O)C=C1CC[CH]3[CH]2CC[C]4(C)[CH]3CC=C4c5cccnc5
ACDLabs 12.01C35C2C(C)(C(c1cnccc1)=CC2)CCC3C4(C(=CC(=O)CC4)CC5)C
OpenEye OEToolkits 2.0.7CC12CCC(=O)C=C1CCC3C2CCC4(C3CC=C4c5cccnc5)C
CACTVS 3.385C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5
Name:(8alpha)-17-(pyridin-3-yl)androsta-4,16-dien-3-one;
3-keto-delta4-abiraterone analog
ChEMBL: CHEMBL132778
ZINC: ZINC000003932545
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).