SEQ2FUN

BioLiP

PDB CCD ID: A1C91
Number of entries in BioLiP: 2
Chemical formula: C17 H23 F N2 O
InChI: InChI=1S/C17H23FN2O/c1-19-15-7-11-20(12-8-15)16(21)17(9-2-10-17)13-3-5-14(18)6-4-13/h3-6,15,19H,2,7-12H2,1H3
InChIKey: UDZIRMDYLQJKET-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC1CCN(CC1)C(=O)C2(CCC2)c3ccc(F)cc3
ACDLabs 14.52O=C(N1CCC(NC)CC1)C1(CCC1)c1ccc(F)cc1
OpenEye OEToolkits 3.1.0.0CNC1CCN(CC1)C(=O)C2(CCC2)c3ccc(cc3)F
Name:[1-(4-fluorophenyl)cyclobutyl][4-(methylamino)piperidin-1-yl]methanone
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).