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BioLiP

PDB CCD ID: XVO
Number of entries in BioLiP: 8
Chemical formula: C17 H21 F2 N3
InChI: InChI=1S/C17H21F2N3/c1-22(2)9-8-12-10-13(17(19)15(18)11-12)6-7-14-4-3-5-16(20)21-14/h3-5,10-11H,6-9H2,1-2H3,(H2,20,21)
InChIKey: BZYINMFJDLIFGN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)CCc1cc(c(c(c1)F)F)CCc2cccc(n2)N
ACDLabs 12.01Nc1cccc(CCc2cc(CCN(C)C)cc(F)c2F)n1
CACTVS 3.385CN(C)CCc1cc(F)c(F)c(CCc2cccc(N)n2)c1
Name:6-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)pyridin-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).
  • 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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