SEQ2FUN

BioLiP

PDB CCD ID: VI2
Number of entries in BioLiP: 1
Chemical formula: C10 H14 N2 O S
InChI: InChI=1S/C10H14N2OS/c1-8-3-2-4-9(7-8)12-10(14)11-5-6-13/h2-4,7,13H,5-6H2,1H3,(H2,11,12,14)
InChIKey: NOMGLIFDUHXWLB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cccc(NC(=S)NCCO)c1
OpenEye OEToolkits 2.0.7Cc1cccc(c1)NC(=S)NCCO
ACDLabs 12.01S=C(Nc1cc(C)ccc1)NCCO
Name:N-(2-hydroxyethyl)-N'-(3-methylphenyl)thiourea
ZINC: ZINC000006614303
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).