BioLiP

PDB

BioLiP

PDB CCD ID:

YHN

Number of entries in BioLiP:

Chemical formula:

C16 H13 N O3

InChI:

InChI=1S/C16H13NO3/c1-9-5-10(2)7-12(6-9)15-13-8-11(16(18)19)3-4-14(13)17-20-15/h3-8H,1-2H3,(H,18,19)

InChIKey:

QBHYQWOHSDLSMR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1)c2c3cc(ccc3no2)C(=O)O)C
ACDLabs 12.01	O=C(O)c1cc2c(onc2cc1)c1cc(C)cc(C)c1
CACTVS 3.385	Cc1cc(C)cc(c1)c2onc3ccc(cc23)C(O)=O

Name:

3-(3,5-dimethylphenyl)-2,1-benzoxazole-5-carboxylic acid

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).