SEQ2FUN

BioLiP

PDB CCD ID: IPU
Number of entries in BioLiP: 6
Chemical formula: C4 H10 N2 S
InChI: InChI=1S/C4H10N2S/c1-3(2)7-4(5)6/h3H,1-2H3,(H3,5,6)
InChIKey: XSSNABKEYXKKMK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)SC(N)=N
OpenEye OEToolkits 1.5.0CC(C)SC(=N)N
ACDLabs 10.04[N@H]=C(SC(C)C)N
Name:S-ISOPROPYL-ISOTHIOUREA
ChEMBL: CHEMBL483091
DrugBank: DB04018
ZINC: ZINC000003806248
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).