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BioLiP

PDB CCD ID: 8V7
Number of entries in BioLiP: 2
Chemical formula: C14 H14 N6 O S
InChI: InChI=1S/C14H14N6OS/c1-9(2)20-8-16-19-12(20)14-17-10(7-22-14)13(21)18-11-5-3-4-6-15-11/h3-9H,1-2H3,(H,15,18,21)
InChIKey: ZHXCEXPJHPAARV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c3n(c(c2nc(C(=O)Nc1ncccc1)cs2)nn3)C(C)C
CACTVS 3.385CC(C)n1cnnc1c2scc(n2)C(=O)Nc3ccccn3
OpenEye OEToolkits 2.0.6CC(C)n1cnnc1c2nc(cs2)C(=O)Nc3ccccn3
Name:2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]-N-(pyridin-2-yl)-1,3-thiazole-4-carboxamide
ChEMBL: CHEMBL4105386
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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