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BioLiP

PDB CCD ID: KK2
Number of entries in BioLiP: 20
Chemical formula: C15 H15 F3 N4 O
InChI: InChI=1S/C15H15F3N4O/c16-15(17,18)11-3-1-10(2-4-11)12-9-13(21-14(19)20-12)22-5-7-23-8-6-22/h1-4,9H,5-8H2,(H2,19,20,21)
InChIKey: XZLXJMNYYMKDDT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1ccc(cc1)c3nc(nc(N2CCOCC2)c3)N
OpenEye OEToolkits 1.7.6c1cc(ccc1c2cc(nc(n2)N)N3CCOCC3)C(F)(F)F
CACTVS 3.385Nc1nc(cc(n1)c2ccc(cc2)C(F)(F)F)N3CCOCC3
Name:4-(morpholin-4-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
ZINC: ZINC000098209080
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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