SEQ2FUN

BioLiP

PDB CCD ID: KRX
Number of entries in BioLiP: 2
Chemical formula: C20 H22 F3 N3 O2
InChI: InChI=1S/C20H22F3N3O2/c1-28-17-4-2-3-14(11-17)18-6-5-15(12-24-18)19(27)25-16-7-9-26(10-8-16)13-20(21,22)23/h2-6,11-12,16H,7-10,13H2,1H3,(H,25,27)
InChIKey: KJXMFUFGGQJXRP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)CN3CCC(NC(=O)c1ccc(nc1)c2cccc(OC)c2)CC3
CACTVS 3.385
OpenEye OEToolkits 1.7.6		COc1cccc(c1)c2ccc(cn2)C(=O)NC3CCN(CC3)CC(F)(F)F
Name:6-(3-methoxyphenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide
ChEMBL: CHEMBL3425948
ZINC: ZINC000117946114
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).