SEQ2FUN

BioLiP

PDB CCD ID: UTG
Number of entries in BioLiP: 1
Chemical formula: C12 H11 Cl N2 O S
InChI: InChI=1S/C12H11ClN2OS/c13-10-5-1-2-6-11(10)15-12(17)14-8-9-4-3-7-16-9/h1-7H,8H2,(H2,14,15,17)
InChIKey: QDQNQQPXAIJIJW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccccc1NC(=S)NCc2occc2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)NC(=S)NCc2ccco2)Cl
ACDLabs 12.01c1cccc(c1NC(NCc2ccco2)=S)Cl
Name:N-(2-chlorophenyl)-N'-[(furan-2-yl)methyl]thiourea
ChEMBL: CHEMBL1412109
ZINC: ZINC000006513900
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).