BioLiP

PDB

BioLiP

PDB CCD ID:

T2K

Number of entries in BioLiP:

Chemical formula:

C18 H13 Cl2 N O3

InChI:

InChI=1S/C18H13Cl2NO3/c19-13-8-12(9-14(20)10-13)18-17(11-4-2-1-3-5-11)21-15(24-18)6-7-16(22)23/h1-5,8-10H,6-7H2,(H,22,23)

InChIKey:

MNBKLGOJIXFSTI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2c(oc(n2)CCC(=O)O)c3cc(cc(c3)Cl)Cl
CACTVS 3.385	OC(=O)CCc1oc(c2cc(Cl)cc(Cl)c2)c(n1)c3ccccc3

Name:

3-[5-[3,5-bis(chloranyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid

ChEMBL:

CHEMBL4874191

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).