BioLiP

PDB

BioLiP

PDB CCD ID:

BTO

Number of entries in BioLiP:

Chemical formula:

C12 H11 N3 O5

InChI:

InChI=1S/C12H11N3O5/c16-11(17)6-2-5-10-13-12(14-20-10)8-3-1-4-9(7-8)15(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)

InChIKey:

LQQYZJRCWBRIMW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)[N+](=O)[O-])c2nc(on2)CCCC(=O)O
CACTVS 3.341	OC(=O)CCCc1onc(n1)c2cccc(c2)[N+]([O-])=O
ACDLabs 10.04	[O-][N+](=O)c1cccc(c1)c2nc(on2)CCCC(=O)O

Name:

4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID

DrugBank:

DB07498

ZINC:

ZINC000000150537

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).