SEQ2FUN

BioLiP

PDB CCD ID: A1CU4
Number of entries in BioLiP: 1
Chemical formula: C15 H17 N3 S
InChI: InChI=1S/C15H17N3S/c1-11-5-3-6-12(2)14(11)18-15(19)17-10-13-7-4-8-16-9-13/h3-9H,10H2,1-2H3,(H2,17,18,19)
InChIKey: SNBGGOJNZMNJDZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cccc(C)c1NC(=S)NCc2cccnc2
OpenEye OEToolkits 3.1.0.0Cc1cccc(c1NC(=S)NCc2cccnc2)C
ACDLabs 14.52Cc1cccc(C)c1NC(=S)NCc1cccnc1
Name:N-(2,6-dimethylphenyl)-N'-[(pyridin-3-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).