BioLiP

PDB

BioLiP

PDB CCD ID:

KX5

Number of entries in BioLiP:

Chemical formula:

C21 H19 Cl2 N3 O3

InChI:

InChI=1S/C21H19Cl2N3O3/c22-17-7-6-15(12-18(17)23)20-16(13-26(25-20)11-9-19(27)28)21(29)24-10-8-14-4-2-1-3-5-14/h1-7,12-13H,8-11H2,(H,24,29)(H,27,28)

InChIKey:

WJCVJAAKDIWERJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CCNC(=O)c2cn(nc2c3ccc(c(c3)Cl)Cl)CCC(=O)O
CACTVS 3.385	OC(=O)CCn1cc(C(=O)NCCc2ccccc2)c(n1)c3ccc(Cl)c(Cl)c3

Name:

3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid

ChEMBL:

CHEMBL5082195

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).