BioLiP

PDB

BioLiP

PDB CCD ID:

68Q

Number of entries in BioLiP:

Chemical formula:

C14 H10 Cl2 N2 O3

InChI:

InChI=1S/C14H10Cl2N2O3/c15-11-5-4-10(7-12(11)16)18-14(21)17-9-3-1-2-8(6-9)13(19)20/h1-7H,(H,19,20)(H2,17,18,21)

InChIKey:

RAPJIPXYCVHSNT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	c1cc(cc(c1)NC(=O)Nc2ccc(c(c2)Cl)Cl)C(=O)O
ACDLabs 12.01	OC(=O)c1cccc(c1)NC(=O)Nc2cc(Cl)c(cc2)Cl
CACTVS 3.385	OC(=O)c1cccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c1

Name:

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

ChEMBL:

CHEMBL4757665

ZINC:

ZINC000000397530

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).