SEQ2FUN

BioLiP

PDB CCD ID: A1CWD
Number of entries in BioLiP: 1
Chemical formula: C15 H17 N3 S
InChI: InChI=1S/C15H17N3S/c1-12-6-2-3-8-14(12)18-15(19)17-11-9-13-7-4-5-10-16-13/h2-8,10H,9,11H2,1H3,(H2,17,18,19)
InChIKey: JVGVRAXBIGSPJW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 3.1.0.0		Cc1ccccc1NC(=S)NCCc2ccccn2
ACDLabs 14.52Cc1ccccc1NC(=S)NCCc1ccccn1
Name:N-(2-methylphenyl)-N'-[2-(pyridin-2-yl)ethyl]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).