BioLiP

PDB

BioLiP

PDB CCD ID:

2W8

Number of entries in BioLiP:

Chemical formula:

C15 H13 N O4

InChI:

InChI=1S/C15H13NO4/c17-15(18)8-7-11-3-1-4-12(9-11)13-5-2-6-14(10-13)16(19)20/h1-6,9-10H,7-8H2,(H,17,18)

InChIKey:

JATKJGPSWUEPDZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)c2cccc(c2)[N+](=O)[O-])CCC(=O)O
ACDLabs 12.01	O=[N+]([O-])c2cc(c1cccc(c1)CCC(=O)O)ccc2
CACTVS 3.385	OC(=O)CCc1cccc(c1)c2cccc(c2)[N+]([O-])=O

Name:

3-(3'-nitrobiphenyl-3-yl)propanoic acid

ZINC:

ZINC000230838281

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).