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BioLiP

PDB CCD ID: KMJ
Number of entries in BioLiP: 4
Chemical formula: C19 H25 F2 N3
InChI: InChI=1S/C19H25F2N3/c1-13-9-17(23-18(22)10-13)7-6-15-12-16(20)11-14(19(15)21)5-4-8-24(2)3/h9-12H,4-8H2,1-3H3,(H2,22,23)
InChIKey: ZUJBVDNPPNRQBW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)CCCc1cc(F)cc(CCc2cc(C)cc(N)n2)c1F
ACDLabs 12.01c2(cc(C)cc(CCc1c(F)c(cc(c1)F)CCCN(C)C)n2)N
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1)N)CCc2cc(cc(c2F)CCCN(C)C)F
Name:6-(2-{3-[3-(dimethylamino)propyl]-2,5-difluorophenyl}ethyl)-4-methylpyridin-2-amine
ChEMBL: CHEMBL4528697
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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