BioLiP

PDB

BioLiP

PDB CCD ID:

617

Number of entries in BioLiP:

Chemical formula:

C15 H12 Cl N O4

InChI:

InChI=1S/C15H12ClNO4/c16-10-5-7-11(8-6-10)21-9-14(18)17-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)

InChIKey:

LXSDGQYDSDIUPN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(=O)c1ccccc1NC(=O)COc2ccc(Cl)cc2
ACDLabs 10.04	Clc2ccc(OCC(=O)Nc1ccccc1C(=O)O)cc2
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)C(=O)O)NC(=O)COc2ccc(cc2)Cl

Name:

2-{[(4-CHLOROPHENOXY)ACETYL]AMINO}BENZOIC ACID;
2-(2-(4-CHLOROPHENOXY)ACETAMIDO)BENZOIC ACID

ChEMBL:

CHEMBL227439

DrugBank:

DB07185

ZINC:

ZINC000000098226

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).