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BioLiP

PDB CCD ID: TJ9
Number of entries in BioLiP: 2
Chemical formula: C9 H10 N4 O S2
InChI: InChI=1S/C9H10N4OS2/c1-4-7(6-3-15-8(10)13-6)16-9(11-4)12-5(2)14/h3H,1-2H3,(H2,10,13)(H,11,12,14)
InChIKey: HJVCYSMRXGHUDT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)Nc1sc(c(C)n1)c2csc(N)n2
OpenEye OEToolkits 2.0.7Cc1c(sc(n1)NC(=O)C)c2csc(n2)N
Name:~{N}-[5-(2-azanyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]ethanamide
ChEMBL: CHEMBL3646788
ZINC: ZINC000004245272
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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