SEQ2FUN

BioLiP

PDB CCD ID: G00
Number of entries in BioLiP: 2
Chemical formula: C12 H17 Cl N2 O S
InChI: InChI=1S/C12H17ClN2OS/c1-2-3-6-16-11-5-4-9(7-10(11)13)8-17-12(14)15/h4-5,7H,2-3,6,8H2,1H3,(H3,14,15)
InChIKey: IONZMLSFEITLRK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCCOc1ccc(cc1Cl)CSC(=N)N
OpenEye OEToolkits 1.7.0[H]/N=C(/N)\SCc1ccc(c(c1)Cl)OCCCC
CACTVS 3.352CCCCOc1ccc(CSC(N)=N)cc1Cl
Name:4-butoxy-3-chlorobenzyl imidothiocarbamate
ChEMBL: CHEMBL568966
ZINC: ZINC000004713685
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).