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BioLiP

PDB CCD ID: M5L
Number of entries in BioLiP: 9
Chemical formula: C14 H21 F2 N3
InChI: InChI=1S/C14H21F2N3/c1-11-9-12(18-13(17)10-11)3-2-6-19-7-4-14(15,16)5-8-19/h9-10H,2-8H2,1H3,(H2,17,18)
InChIKey: QUDAAAGCJFIIKZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(N)nc(CCCN2CCC(F)(F)CC2)c1
ACDLabs 12.01Cc1cc(CCCN2CCC(F)(F)CC2)nc(N)c1
OpenEye OEToolkits 2.0.7Cc1cc(nc(c1)N)CCCN2CCC(CC2)(F)F
Name:6-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-methylpyridin-2-amine
ChEMBL: CHEMBL5182377
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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