SEQ2FUN

BioLiP

PDB CCD ID: LE2
Number of entries in BioLiP: 6
Chemical formula: C9 H11 N S
InChI: InChI=1S/C9H11NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,10,11)
InChIKey: WVJCPUDEWCGDGL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01
CACTVS 3.370		S=CNCCc1ccccc1
OpenEye OEToolkits 1.7.2c1ccc(cc1)CCNC=S
Name:N-(2-phenylethyl)thioformamide;
Phenylethyl isothiocyanate, bound form;
N-(2-phenylethyl)thiocarbamyl group
ZINC: ZINC000082123400
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).