BioLiP

PDB

BioLiP

PDB CCD ID:

2BJ

Number of entries in BioLiP:

Chemical formula:

C22 H18 N2 O6

InChI:

InChI=1S/C22H18N2O6/c1-13-6-8-18(10-14(13)2)30-17-5-3-4-15(11-17)23-21(25)20-12-16(24(28)29)7-9-19(20)22(26)27/h3-12H,1-2H3,(H,23,25)(H,26,27)

InChIKey:

GQGBAJUULMBPOF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cc1ccc(Oc2cccc(NC(=O)c3cc(ccc3C(O)=O)[N+]([O-])=O)c2)cc1C
OpenEye OEToolkits 1.7.2	Cc1ccc(cc1C)Oc2cccc(c2)NC(=O)c3cc(ccc3C(=O)O)[N+](=O)[O-]
ACDLabs 12.01	[O-][N+](=O)c1cc(c(C(=O)O)cc1)C(=O)Nc3cccc(Oc2ccc(c(c2)C)C)c3

Name:

2-{[3-(3,4-dimethylphenoxy)phenyl]carbamoyl}-4-nitrobenzoic acid

ZINC:

ZINC000095921142

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).