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BioLiP Library

PDB CCD ID: STJ
Number of entries in BioLiP: 2
Chemical formula: C18 H13 F3 N4 O2
InChI: InChI=1S/C18H13F3N4O2/c19-18(20,21)27-14-6-4-13(5-7-14)25-16-9-15(23-10-24-16)11-2-1-3-12(8-11)17(22)26/h1-10H,(H2,22,26)(H,23,24,25)
InChIKey: WEVYNIUIFUYDGI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352NC(=O)c1cccc(c1)c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2
ACDLabs 11.02FC(F)(F)Oc1ccc(cc1)Nc3ncnc(c2cc(C(=O)N)ccc2)c3
OpenEye OEToolkits 1.7.0c1cc(cc(c1)C(=O)N)c2cc(ncn2)Nc3ccc(cc3)OC(F)(F)F
Name:3-(6-{[4-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)benzamide
ChEMBL: CHEMBL483847
ZINC: ZINC000013130939
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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