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BioLiP

PDB CCD ID: LJE
Number of entries in BioLiP: 2
Chemical formula: C24 H17 F3 N4 O2
InChI: InChI=1S/C24H17F3N4O2/c1-15-12-18(31-22(32)16-4-2-5-17(13-16)24(25,26)27)7-8-21(15)33-23-19(6-3-10-29-23)20-9-11-28-14-30-20/h2-14H,1H3,(H,31,32)
InChIKey: OHDDQNLJTAKXQT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1cccc(c1)C(=O)Nc4ccc(Oc2ncccc2c3ncncc3)c(c4)C
OpenEye OEToolkits 1.7.0Cc1cc(ccc1Oc2c(cccn2)c3ccncn3)NC(=O)c4cccc(c4)C(F)(F)F
CACTVS 3.370Cc1cc(NC(=O)c2cccc(c2)C(F)(F)F)ccc1Oc3ncccc3c4ccncn4
Name:N-{3-methyl-4-[(3-pyrimidin-4-ylpyridin-2-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide
ZINC: ZINC000058650423
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)(download the PDF file).
  • 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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