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BioLiP

PDB CCD ID: 1IJ
Number of entries in BioLiP: 3
Chemical formula: C20 H17 F3 N4 O3
InChI: InChI=1S/C20H17F3N4O3/c21-20(22,23)30-16-6-2-4-14(10-16)18(28)25-8-7-13-3-1-5-15(9-13)29-17-11-26-19(24)27-12-17/h1-6,9-12H,7-8H2,(H,25,28)(H2,24,26,27)
InChIKey: JABJAPNNNDHTEK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Oc2cnc(nc2)N)CCNC(=O)c3cccc(c3)OC(F)(F)F
CACTVS 3.385Nc1ncc(Oc2cccc(CCNC(=O)c3cccc(OC(F)(F)F)c3)c2)cn1
ACDLabs 12.01Nc1ncc(Oc2cc(CCNC(=O)c3cccc(OC(F)(F)F)c3)ccc2)cn1
Name:N-(2-{3-[(2-aminopyrimidin-5-yl)oxy]phenyl}ethyl)-3-(trifluoromethoxy)benzamide
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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