SEQ2FUN

BioLiP

PDB CCD ID: D7N
Number of entries in BioLiP: 2
Chemical formula: C20 H24 F3 N3 O2
InChI: InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
InChIKey: ARYVAQSYRLZVQD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c(cc(c2c1CN(C2=O)C3CCN(CC3)C4CCC(CC4)(F)F)C(=O)N)F
CACTVS 3.385NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C4CCC(F)(F)CC4)C(=O)c12
Name:2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
ChEMBL: CHEMBL3606021
ZINC: ZINC000068248918
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).