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BioLiP Library

PDB CCD ID: JOJ
Number of entries in BioLiP: 1
Chemical formula: C5 H5 Cl2 N3 S
InChI: InChI=1S/C5H5Cl2N3S/c6-4-5(7)10(2-9-4)1-3(8)11/h2H,1H2,(H2,8,11)
InChIKey: LDYDMLUTTJALOR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1nc(c(n1CC(=S)N)Cl)Cl
ACDLabs 12.01c1(n(CC(N)=S)cnc1Cl)Cl
CACTVS 3.385NC(=S)Cn1cnc(Cl)c1Cl
Name:2-(4,5-dichloro-1H-imidazol-1-yl)ethanethioamide
ZINC: ZINC000002159647
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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