SEQ2FUN

BioLiP

PDB CCD ID: 5V9
Number of entries in BioLiP: 2
Chemical formula: C17 H21 N S
InChI: InChI=1S/C17H21NS/c1-2-4-17(5-3-1)18-12-14-6-8-15(9-7-14)16-10-11-19-13-16/h6-11,13,17-18H,1-5,12H2
InChIKey: DWSHMNMYXHMEJV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C1CCC(CC1)NCc2ccc(cc2)c3cscc3
OpenEye OEToolkits 2.0.4c1cc(ccc1CNC2CCCCC2)c3ccsc3
Name:~{N}-[(4-thiophen-3-ylphenyl)methyl]cyclohexanamine
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).