SEQ2FUN

BioLiP

PDB CCD ID: A1ABG
Number of entries in BioLiP: 1
Chemical formula: C15 H17 N3 S
InChI: InChI=1S/C15H17N3S/c1-16-15(19)18(11-13-6-3-2-4-7-13)12-14-8-5-9-17-10-14/h2-10H,11-12H2,1H3,(H,16,19)
InChIKey: DSMRJWBOXYJVMG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CNC(=S)N(Cc1ccccc1)Cc2cccnc2
ACDLabs 12.01CNC(=S)N(Cc1ccccc1)Cc1cccnc1
Name:N-benzyl-N'-methyl-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).