SEQ2FUN

BioLiP

PDB CCD ID: ITF
Number of entries in BioLiP: 3
Chemical formula: C6 H10 N4 S
InChI: InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)
InChIKey: PEHSVUKQDJULKE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/SCCc1cnc[nH]1
CACTVS 3.385NC(=N)SCCc1[nH]cnc1
OpenEye OEToolkits 2.0.7c1c([nH]cn1)CCSC(=N)N
Name:2-(1~{H}-imidazol-5-yl)ethyl carbamimidothioate
ChEMBL: CHEMBL19439
ZINC: ZINC000005425255
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).