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BioLiP

PDB CCD ID: EIH
Number of entries in BioLiP: 2
Chemical formula: C17 H15 N5 S
InChI: InChI=1S/C17H15N5S/c1-21-11-14(13-7-3-2-4-8-13)18-16(21)12-23-17-19-15-9-5-6-10-22(15)20-17/h2-11H,12H2,1H3
InChIKey: TTYKNXUXXPKQBV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(nc1CSc2nn3ccccc3n2)c4ccccc4
OpenEye OEToolkits 2.0.7Cn1cc(nc1CSc2nc3ccccn3n2)c4ccccc4
Name:2-[(1-methyl-4-phenyl-imidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyridine
ChEMBL: CHEMBL3700126
ZINC: ZINC000113419568
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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