SEQ2FUN

BioLiP

PDB CCD ID: 1X2
Number of entries in BioLiP: 3
Chemical formula: C13 H17 N S
InChI: InChI=1S/C13H17NS/c15-12-14-11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10H,1-2,4,7-8,11H2
InChIKey: VJNWEQGIPZMBMA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385S=C=NCCCCCCc1ccccc1
ACDLabs 12.01S=C=N/CCCCCCc1ccccc1
OpenEye OEToolkits 1.9.2c1ccc(cc1)CCCCCCN=C=S
Name:6-isothiocyanatohexylbenzene
ChEMBL: CHEMBL461242
ZINC: ZINC000002584623
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).