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BioLiP

PDB CCD ID: ZFS
Number of entries in BioLiP: 4
Chemical formula: C21 H17 F3 N4 O3
InChI: InChI=1S/C21H17F3N4O3/c1-25-19(29)18-12-17(9-10-26-18)31-16-7-5-14(6-8-16)27-20(30)28-15-4-2-3-13(11-15)21(22,23)24/h2-12H,1H3,(H,25,29)(H2,27,28,30)
InChIKey: WFTZMAAMCVPJJT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)c1cc(ccn1)Oc2ccc(cc2)NC(=O)Nc3cccc(c3)C(F)(F)F
CACTVS 3.385CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2)ccn1
ACDLabs 12.01O=C(NC)c1cc(Oc2ccc(NC(=O)Nc3cc(ccc3)C(F)(F)F)cc2)ccn1
Name:N-methyl-4-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]pyridine-2-carboxamide
ChEMBL: CHEMBL1992306
ZINC: ZINC000063298382
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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