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BioLiP

PDB CCD ID: E2H
Number of entries in BioLiP: 8
Chemical formula: C9 H10 Cl N3 O2 S2
InChI: InChI=1S/C9H10ClN3O2S2/c1-9(2-3-9)12-8-11-5-4-6(10)16-7(5)17(14,15)13-8/h4H,2-3H2,1H3,(H2,11,12,13)
InChIKey: KYSFUHHFTIGRJN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CC1)NC2=NS(=O)(=O)c3c(cc(s3)Cl)N2
CACTVS 3.385CC1(CC1)NC2=N[S](=O)(=O)c3sc(Cl)cc3N2
Name:6-chloranyl-~{N}-(1-methylcyclopropyl)-1,1-bis(oxidanylidene)-4~{H}-thieno[3,2-e][1,2,4]thiadiazin-3-amine
ChEMBL: CHEMBL135191
ZINC: ZINC000000008767
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).
  • 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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