BioLiP

PDB

BioLiP

PDB CCD ID:

W6M

Number of entries in BioLiP:

Chemical formula:

C12 H11 N3 O4

InChI:

InChI=1S/C12H11N3O4/c1-7-14-10(19-15-7)6-13-11(16)8-3-2-4-9(5-8)12(17)18/h2-5H,6H2,1H3,(H,13,16)(H,17,18)

InChIKey:

MSLQEHYKFTUMQL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c2(C(NCc1nc(C)no1)=O)cccc(C(O)=O)c2
OpenEye OEToolkits 2.0.7	Cc1nc(on1)CNC(=O)c2cccc(c2)C(=O)O
CACTVS 3.385	Cc1noc(CNC(=O)c2cccc(c2)C(O)=O)n1

Name:

3-{[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}benzoic 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).