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BioLiP

PDB CCD ID: 0GD
Number of entries in BioLiP: 4
Chemical formula: C21 H22 F N3
InChI: InChI=1S/C21H22FN3/c1-15-11-20(25-21(23)12-15)18-7-5-17(6-8-18)14-24-10-9-16-3-2-4-19(22)13-16/h2-8,11-13,24H,9-10,14H2,1H3,(H2,23,25)
InChIKey: YIRCIVHQWVHKOD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(N)nc(c1)c2ccc(CNCCc3cccc(F)c3)cc2
ACDLabs 12.01Fc1cccc(c1)CCNCc3ccc(c2nc(N)cc(c2)C)cc3
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)c2ccc(cc2)CNCCc3cccc(c3)F
Name:6-[4-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenyl]-4-methylpyridin-2-amine
ZINC: ZINC000263621277
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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