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BioLiP

PDB CCD ID: KLY
Number of entries in BioLiP: 8
Chemical formula: C18 H20 F N3
InChI: InChI=1S/C18H20FN3/c1-13-8-17(22-18(20)9-13)6-5-15-10-14(4-3-7-21-2)11-16(19)12-15/h8-12,21H,5-7H2,1-2H3,(H2,20,22)
InChIKey: YNFSNSWWKPMRND-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)C#CCNC
CACTVS 3.385CNCC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1
ACDLabs 12.01c2(cc(CCc1cc(C)cc(N)n1)cc(c2)F)C#CCNC
Name:6-(2-{3-fluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine
ChEMBL: CHEMBL4588581
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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