BioLiP

PDB

BioLiP

PDB CCD ID:

KXE

Number of entries in BioLiP:

Chemical formula:

C20 H17 Cl2 N3 O3

InChI:

InChI=1S/C20H17Cl2N3O3/c21-16-7-6-14(10-17(16)22)19-15(12-25(24-19)9-8-18(26)27)20(28)23-11-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11H2,(H,23,28)(H,26,27)

InChIKey:

CUCOXONJQDYURW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CCn1cc(C(=O)NCc2ccccc2)c(n1)c3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CNC(=O)c2cn(nc2c3ccc(c(c3)Cl)Cl)CCC(=O)O

Name:

3-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]propanoic acid

ChEMBL:

CHEMBL5082276

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).