BioLiP

PDB

BioLiP

PDB CCD ID:

452

Number of entries in BioLiP:

Chemical formula:

C17 H14 Cl F N2 O4

InChI:

InChI=1S/C17H14ClFN2O4/c1-9(22)11-6-13(19)12(18)7-15(11)20-8-16(23)21-14-5-3-2-4-10(14)17(24)25/h2-7,20H,8H2,1H3,(H,21,23)(H,24,25)

InChIKey:

LBMZLHCAPBBOFS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(=O)c1cc(F)c(Cl)cc1NCC(=O)Nc2ccccc2C(O)=O
ACDLabs 10.04	Fc1cc(C(=O)C)c(cc1Cl)NCC(=O)Nc2ccccc2C(=O)O
OpenEye OEToolkits 1.5.0	CC(=O)c1cc(c(cc1NCC(=O)Nc2ccccc2C(=O)O)Cl)F

Name:

2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID

ChEMBL:

CHEMBL227745

DrugBank:

DB07085

ZINC:

ZINC000028644885

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).