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BioLiP

PDB CCD ID: V80
Number of entries in BioLiP: 8
Chemical formula: C17 H22 F2 N4
InChI: InChI=1S/C17H22F2N4/c1-11-8-14(22-17(20)21-11)5-4-13-9-12(6-7-23(2)3)10-15(18)16(13)19/h8-10H,4-7H2,1-3H3,(H2,20,21,22)
InChIKey: VWQYXRPMXXUGAZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)CCc1cc(F)c(F)c(CCc2cc(C)nc(N)n2)c1
ACDLabs 12.01Cc1cc(CCc2cc(CCN(C)C)cc(F)c2F)nc(N)n1
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)N)CCc2cc(cc(c2F)F)CCN(C)C
Name:4-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-6-methylpyrimidin-2-amine
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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