SEQ2FUN

BioLiP

PDB CCD ID: FTE
Number of entries in BioLiP: 0
Chemical formula: C7 H5 N S
InChI: InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H
InChIKey: QKFJKGMPGYROCL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)N=C=S
CACTVS 3.370S=C=Nc1ccccc1
ACDLabs 12.01S=C=N\c1ccccc1
Name:phenylisothiocyanate;
isothiocyanatobenzene
ChEMBL: CHEMBL309036
ZINC: ZINC000000164500
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).