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BioLiP

PDB CCD ID: GM5
Number of entries in BioLiP: 8
Chemical formula: C16 H14 N4 O2 S
InChI: InChI=1S/C16H14N4O2S/c21-16(18-22)13-6-4-5-12(9-13)15-10-20(19-17-15)11-23-14-7-2-1-3-8-14/h1-10,22H,11H2,(H,18,21)
InChIKey: DORPIZJGSLWDIY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)SCn2cc(nn2)c3cccc(c3)C(=O)NO
CACTVS 3.385ONC(=O)c1cccc(c1)c2cn(CSc3ccccc3)nn2
Name:~{N}-oxidanyl-3-[1-(phenylsulfanylmethyl)-1,2,3-triazol-4-yl]benzamide
ChEMBL: CHEMBL2178342
ZINC: ZINC000072316041
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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