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BioLiP

PDB CCD ID: 7PL
Number of entries in BioLiP: 1
Chemical formula: C21 H18 F3 N5 O
InChI: InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(9-14)27-18-11-19(26-12-25-18)28-16-5-2-6-17(10-16)29-20(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,29,30)(H2,25,26,27,28)
InChIKey: YOHYSYJDKVYCJI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Nc2cc(ncn2)Nc3cccc(c3)NC(=O)C4CC4)C(F)(F)F
CACTVS 3.385FC(F)(F)c1cccc(Nc2cc(Nc3cccc(NC(=O)C4CC4)c3)ncn2)c1
Name:N-[3-[[6-[[3-(trifluoromethyl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
ChEMBL: CHEMBL387187
ZINC: ZINC000013831337
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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