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BioLiP

PDB CCD ID: P6Y
Number of entries in BioLiP: 2
Chemical formula: C15 H12 F3 N3 O3
InChI: InChI=1S/C15H12F3N3O3/c16-15(17,18)12-11(2-1-7-19-12)14(23)20-8-9-3-5-10(6-4-9)13(22)21-24/h1-7,24H,8H2,(H,20,23)(H,21,22)
InChIKey: SQBRKYYJEYSFMY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385ONC(=O)c1ccc(CNC(=O)c2cccnc2C(F)(F)F)cc1
ACDLabs 12.01c2(C(NCc1ccc(cc1)C(NO)=O)=O)cccnc2C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(c(nc1)C(F)(F)F)C(=O)NCc2ccc(cc2)C(=O)NO
Name:N-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)pyridine-3-carboxamide
ChEMBL: CHEMBL4475378
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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