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BioLiP Library

PDB CCD ID: VYG
Number of entries in BioLiP: 1
Chemical formula: C20 H27 F3 N6 O2
InChI: InChI=1S/C20H27F3N6O2/c1-2-14-16(17(24)28-19(25)27-14)30-11-4-12-31-18-15(5-3-8-26-18)29-9-6-13(7-10-29)20(21,22)23/h3,5,8,13H,2,4,6-7,9-12H2,1H3,(H4,24,25,27,28)
InChIKey: KHPDUBAKUFVHPS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2ncccc2N3CCC(CC3)C(F)(F)F
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2c(cccn2)N3CCC(CC3)C(F)(F)F
ACDLabs 12.01C(C)c1c(c(nc(n1)N)N)OCCCOc2c(cccn2)N3CCC(C(F)(F)F)CC3
Name:6-ethyl-5-[3-({3-[4-(trifluoromethyl)piperidin-1-yl]pyridin-2-yl}oxy)propoxy]pyrimidine-2,4-diamine
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)(download the PDF file).
  • 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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