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BioLiP

PDB CCD ID: KK3
Number of entries in BioLiP: 20
Chemical formula: C17 H19 F3 N4
InChI: InChI=1S/C17H19F3N4/c1-11-6-8-24(9-7-11)15-10-14(22-16(21)23-15)12-2-4-13(5-3-12)17(18,19)20/h2-5,10-11H,6-9H2,1H3,(H2,21,22,23)
InChIKey: YZEUYKXNCFTYAI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1CCN(CC1)c2cc(nc(n2)N)c3ccc(cc3)C(F)(F)F
CACTVS 3.385CC1CCN(CC1)c2cc(nc(N)n2)c3ccc(cc3)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1ccc(cc1)c2nc(nc(c2)N3CCC(CC3)C)N
Name:4-(4-methylpiperidin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
ZINC: ZINC000098209081
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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