BioLiP

PDB

BioLiP

PDB CCD ID:

F6J

Number of entries in BioLiP:

Chemical formula:

C24 H22 N2 O2

InChI:

InChI=1S/C24H22N2O2/c1-15(2)10-18-11-17(8-9-20(18)24(27)28)22-14-26-23-21(22)12-19(13-25-23)16-6-4-3-5-7-16/h3-9,11-15H,10H2,1-2H3,(H,25,26)(H,27,28)

InChIKey:

PGBYHFSGSTUFFN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)Cc1cc(ccc1C(O)=O)c2c[nH]c3ncc(cc23)c4ccccc4
OpenEye OEToolkits 2.0.6	CC(C)Cc1cc(ccc1C(=O)O)c2c[nH]c3c2cc(cn3)c4ccccc4
ACDLabs 12.01	CC(Cc1c(ccc(c1)c2cnc3ncc(cc23)c4ccccc4)C(O)=O)C

Name:

2-(2-methylpropyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid

ChEMBL:

CHEMBL564555

ZINC:

ZINC000043122465

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).