SEQ2FUN

BioLiP

PDB CCD ID: A1CUP
Number of entries in BioLiP: 2
Chemical formula: C15 H17 N3 S
InChI: InChI=1S/C15H17N3S/c1-11-3-4-14(12(2)9-11)18-15(19)17-10-13-5-7-16-8-6-13/h3-9H,10H2,1-2H3,(H2,17,18,19)
InChIKey: AVMBVPJDQAVSAV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1ccc(c(c1)C)NC(=S)NCc2ccncc2
ACDLabs 14.52
CACTVS 3.385		Cc1ccc(NC(=S)NCc2ccncc2)c(C)c1
Name:N-(2,4-dimethylphenyl)-N'-[(pyridin-4-yl)methyl]thiourea
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).