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BioLiP

PDB CCD ID: AVF
Number of entries in BioLiP: 4
Chemical formula: C20 H17 Cl F3 N3 O4
InChI: InChI=1S/C20H17ClF3N3O4/c21-13-9-15(24)14(23)8-12(13)18(28)26-20(31)25-16-7-11(22)1-2-17(16)27-5-3-10(4-6-27)19(29)30/h1-2,7-10H,3-6H2,(H,29,30)(H2,25,26,28,31)
InChIKey: KAJJGOCSAXKXBD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Fc1cc(c(Cl)cc1F)C(=O)NC(=O)Nc2cc(F)ccc2N3CCC(C(=O)O)CC3
CACTVS 3.341OC(=O)C1CCN(CC1)c2ccc(F)cc2NC(=O)NC(=O)c3cc(F)c(F)cc3Cl
OpenEye OEToolkits 1.5.0c1cc(c(cc1F)NC(=O)NC(=O)c2cc(c(cc2Cl)F)F)N3CCC(CC3)C(=O)O
Name:1-{2-[3-(2-Chloro-4,5-difluoro-benzoyl)-ureido]-4-fluoro-phenyl}-piperidine-4-carboxylic acid;
1-[2-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-4-fluorophenyl]piperidine-4-carboxylic acid
ChEMBL: CHEMBL1231099
DrugBank: DB07396
ZINC: ZINC000053683030
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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