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BioLiP

PDB CCD ID: 1LF
Number of entries in BioLiP: 1
Chemical formula: C19 H23 F3 N6 O
InChI: InChI=1S/C19H23F3N6O/c1-12-25-17(23-2)27-18(26-12)28-9-7-13(8-10-28)16(29)24-11-14-5-3-4-6-15(14)19(20,21)22/h3-6,13H,7-11H2,1-2H3,(H,24,29)(H,23,25,26,27)
InChIKey: BUWQYHYHSQTERY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CNc1nc(C)nc(n1)N2CCC(CC2)C(=O)NCc3ccccc3C(F)(F)F
ACDLabs 12.01FC(F)(F)c1ccccc1CNC(=O)C3CCN(c2nc(nc(n2)C)NC)CC3
OpenEye OEToolkits 1.7.6Cc1nc(nc(n1)N2CCC(CC2)C(=O)NCc3ccccc3C(F)(F)F)NC
Name:1-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)benzyl]piperidine-4-carboxamide
ChEMBL: CHEMBL2392714
ZINC: ZINC000095921167
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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