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BioLiP

PDB CCD ID: KMV
Number of entries in BioLiP: 4
Chemical formula: C18 H19 F2 N3
InChI: InChI=1S/C18H19F2N3/c1-12-8-15(23-17(21)9-12)6-5-14-10-13(4-3-7-22-2)11-16(19)18(14)20/h8-11,22H,5-7H2,1-2H3,(H2,21,23)
InChIKey: VPIZCATWBQGZCY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNCC#Cc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)C#CCNC
ACDLabs 12.01c2(cc(C)cc(CCc1c(F)c(F)cc(c1)C#CCNC)n2)N
Name:6-(2-{2,3-difluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine
ChEMBL: CHEMBL4454695
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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