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BioLiP

PDB CCD ID: KAV
Number of entries in BioLiP: 2
Chemical formula: C23 H19 F3 N6 O2
InChI: InChI=1S/C23H19F3N6O2/c1-32-18-9-8-16(34-20-11-19(27-12-28-20)31-21(33)13-2-3-13)10-17(18)30-22(32)29-15-6-4-14(5-7-15)23(24,25)26/h4-13H,2-3H2,1H3,(H,29,30)(H,27,28,31,33)
InChIKey: YGSUBARKRPZWKJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4cc(NC(=O)C5CC5)ncn4)ccc13
OpenEye OEToolkits 2.0.6Cn1c2ccc(cc2nc1Nc3ccc(cc3)C(F)(F)F)Oc4cc(ncn4)NC(=O)C5CC5
ACDLabs 12.01c1(ccc(cc1)C(F)(F)F)Nc5n(C)c4c(cc(Oc3cc(NC(C2CC2)=O)ncn3)cc4)n5
Name:N-{6-[(1-methyl-2-{[4-(trifluoromethyl)phenyl]amino}-1H-benzimidazol-5-yl)oxy]pyrimidin-4-yl}cyclopropanecarboxamide
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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