BioLiP

PDB

BioLiP

PDB CCD ID:

X9I

Number of entries in BioLiP:

Chemical formula:

C15 H13 N3 O5

InChI:

InChI=1S/C15H13N3O5/c16-14(19)12-7-11(18(22)23)5-6-13(12)17-8-9-1-3-10(4-2-9)15(20)21/h1-7,17H,8H2,(H2,16,19)(H,20,21)

InChIKey:

CASBTGCUPQIBNJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	NC(=O)c1cc(ccc1NCc2ccc(cc2)C(O)=O)[N+]([O-])=O
ACDLabs 12.01	O=C(O)c1ccc(cc1)CNc2ccc(cc2C(=O)N)[N+]([O-])=O
OpenEye OEToolkits 1.7.0	c1cc(ccc1CNc2ccc(cc2C(=O)N)[N+](=O)[O-])C(=O)O

Name:

4-{[(2-carbamoyl-4-nitrophenyl)amino]methyl}benzoic acid

ChEMBL:

CHEMBL1416877

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).