SEQ2FUN

BioLiP

PDB CCD ID: RWY
Number of entries in BioLiP: 5
Chemical formula: C15 H13 N O2 S
InChI: InChI=1S/C15H13NO2S/c16-12-19-11-10-17-13-6-8-15(9-7-13)18-14-4-2-1-3-5-14/h1-9H,10-11H2
InChIKey: YQZHGQYIMXWEHI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(cc1)Oc2ccc(cc2)OCCSC#N
CACTVS 3.370N#CSCCOc1ccc(Oc2ccccc2)cc1
ACDLabs 12.01N#CSCCOc2ccc(Oc1ccccc1)cc2
Name:2-(4-phenoxyphenoxy)ethyl thiocyanate
ChEMBL: CHEMBL39581
ZINC: ZINC000029328579
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).