BioLiP

PDB

BioLiP

PDB CCD ID:

68V

Number of entries in BioLiP:

Chemical formula:

C14 H11 Br N2 O3

InChI:

InChI=1S/C14H11BrN2O3/c15-10-4-6-11(7-5-10)16-14(20)17-12-3-1-2-9(8-12)13(18)19/h1-8H,(H,18,19)(H2,16,17,20)

InChIKey:

XLDDBXYVKMODRJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(c1cc(ccc1)NC(Nc2ccc(Br)cc2)=O)O
OpenEye OEToolkits 2.0.4	c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Br)C(=O)O
CACTVS 3.385	OC(=O)c1cccc(NC(=O)Nc2ccc(Br)cc2)c1

Name:

3-{[(4-bromophenyl)carbamoyl]amino}benzoic acid

ChEMBL:

CHEMBL4778714

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).