SEQ2FUN

BioLiP

PDB CCD ID: A1CVV
Number of entries in BioLiP: 1
Chemical formula: C11 H16 N2 O S
InChI: InChI=1S/C11H16N2OS/c1-8-4-3-5-9(2)10(8)13-11(15)12-6-7-14/h3-5,14H,6-7H2,1-2H3,(H2,12,13,15)
InChIKey: JYWDCHNCNXURHP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cccc(C)c1NC(=S)NCCO
OpenEye OEToolkits 3.1.0.0Cc1cccc(c1NC(=S)NCCO)C
ACDLabs 14.52S=C(Nc1c(C)cccc1C)NCCO
Name:N-(2,6-dimethylphenyl)-N'-(2-hydroxyethyl)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).