BioLiP

PDB

BioLiP

PDB CCD ID:

A1A45

Number of entries in BioLiP:

Chemical formula:

C21 H18 Br N3 O2 S

InChI:

InChI=1S/C21H18BrN3O2S/c1-21(2,19(26)27)28-20-24-18-17(8-5-11-23-18)25(20)12-13-9-10-16(22)15-7-4-3-6-14(13)15/h3-11H,12H2,1-2H3,(H,26,27)

InChIKey:

VKHXJKYGFGXZSS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C(=O)O)Sc1nc2c(n1Cc3ccc(c4c3cccc4)Br)cccn2
CACTVS 3.385	CC(C)(Sc1nc2ncccc2n1Cc3ccc(Br)c4ccccc34)C(O)=O
ACDLabs 14.52	O=C(O)C(C)(C)Sc1nc2ncccc2n1Cc1ccc(Br)c2ccccc21

Name:

2-({1-[(4-bromonaphthalen-1-yl)methyl]-1H-imidazo[4,5-b]pyridin-2-yl}sulfanyl)-2-methylpropanoic acid

ChEMBL:

CHEMBL5199889

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).