BioLiP

PDB

BioLiP

PDB CCD ID:

U9E

Number of entries in BioLiP:

Chemical formula:

C21 H17 Cl N2 O2

InChI:

InChI=1S/C21H17ClN2O2/c1-2-12-18(15-6-3-4-8-16(15)22)20(21(25)26)24-19(12)14-7-5-9-17-13(14)10-11-23-17/h3-11,23-24H,2H2,1H3,(H,25,26)

InChIKey:

DUINDISWGSUWAX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1c([nH]c(C(O)=O)c1c2ccccc2Cl)c3cccc4[nH]ccc34
OpenEye OEToolkits 2.0.7	CCc1c(c([nH]c1c2cccc3c2cc[nH]3)C(=O)O)c4ccccc4Cl

Name:

3-(2-chlorophenyl)-4-ethyl-5-(1~{H}-indol-4-yl)-1~{H}-pyrrole-2-carboxylic acid

ChEMBL:

CHEMBL5094126

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).