SEQ2FUN

BioLiP

PDB CCD ID: EHY
Number of entries in BioLiP: 4
Chemical formula: C14 H15 N3 S
InChI: InChI=1S/C14H15N3S/c18-14(17-13-7-4-9-15-11-13)16-10-8-12-5-2-1-3-6-12/h1-7,9,11H,8,10H2,(H2,16,17,18)
InChIKey: VMCPIEORRRSZLR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385S=C(NCCc1ccccc1)Nc2cccnc2
ACDLabs 12.01c1ccc(cc1)CCNC(Nc2cccnc2)=S
OpenEye OEToolkits 2.0.6c1ccc(cc1)CCNC(=S)Nc2cccnc2
Name:N-(2-phenylethyl)-N'-pyridin-3-ylthiourea
ChEMBL: CHEMBL4175189
ZINC: ZINC000000073047
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).