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BioLiP

PDB CCD ID: UE9
Number of entries in BioLiP: 1
Chemical formula: C22 H18 F4 N4 O2
InChI: InChI=1S/C22H18F4N4O2/c1-12-5-3-4-6-17(12)29-19-18(9-14(11-28-19)20(31)27-2)30-21(32)13-7-15(22(24,25)26)10-16(23)8-13/h3-11H,1-2H3,(H,27,31)(H,28,29)(H,30,32)
InChIKey: ZQUWDKRQMSZGSZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)c1cnc(Nc2ccccc2C)c(NC(=O)c3cc(F)cc(c3)C(F)(F)F)c1
ACDLabs 12.01FC(F)(F)c1cc(cc(F)c1)C(=O)Nc1cc(cnc1Nc1ccccc1C)C(=O)NC
OpenEye OEToolkits 2.0.7Cc1ccccc1Nc2c(cc(cn2)C(=O)NC)NC(=O)c3cc(cc(c3)F)C(F)(F)F
Name:5-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide
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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