BioLiP

PDB

BioLiP

PDB CCD ID:

8S9

Number of entries in BioLiP:

Chemical formula:

C22 H13 Cl2 N O3

InChI:

InChI=1S/C22H13Cl2NO3/c23-17-10-9-14(12-18(17)24)19-20(13-5-2-1-3-6-13)28-21(25-19)15-7-4-8-16(11-15)22(26)27/h1-12H,(H,26,27)

InChIKey:

PQUPXYCKNHJSHO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2c(nc(o2)c3cccc(c3)C(=O)O)c4ccc(c(c4)Cl)Cl
CACTVS 3.385	OC(=O)c1cccc(c1)c2oc(c3ccccc3)c(n2)c4ccc(Cl)c(Cl)c4

Name:

3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]benzoic acid

ChEMBL:

CHEMBL4572648

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).