BioLiP

PDB

BioLiP

PDB CCD ID:

AVE

Number of entries in BioLiP:

Chemical formula:

C16 H8 Cl F5 N2 O5

InChI:

InChI=1S/C16H8ClF5N2O5/c17-8-5-10(19)9(18)4-7(8)13(25)24-15(28)23-11-2-1-6(14(26)27)3-12(11)29-16(20,21)22/h1-5H,(H,26,27)(H2,23,24,25,28)

InChIKey:

NWQGDIBCFLDHDO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(c1cc(F)c(F)cc1Cl)NC(=O)Nc2ccc(C(=O)O)cc2OC(F)(F)F
OpenEye OEToolkits 1.5.0	c1cc(c(cc1C(=O)O)OC(F)(F)F)NC(=O)NC(=O)c2cc(c(cc2Cl)F)F
CACTVS 3.341	OC(=O)c1ccc(NC(=O)NC(=O)c2cc(F)c(F)cc2Cl)c(OC(F)(F)F)c1

Name:

4-[3-(2-Chloro-4,5-difluoro-benzoyl)ureido]-3-trifluoromethoxybenzoic acid;
4-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-3-(trifluoromethoxy)benzoic acid

DrugBank:

DB07395

ZINC:

ZINC000003818707

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).