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BioLiP

PDB CCD ID: AVE
Number of entries in BioLiP: 4
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:
SoftwareSMILES
ACDLabs 10.04O=C(c1cc(F)c(F)cc1Cl)NC(=O)Nc2ccc(C(=O)O)cc2OC(F)(F)F
OpenEye OEToolkits 1.5.0c1cc(c(cc1C(=O)O)OC(F)(F)F)NC(=O)NC(=O)c2cc(c(cc2Cl)F)F
CACTVS 3.341OC(=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, Peter L 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).

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