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BioLiP

PDB CCD ID: WZH
Number of entries in BioLiP: 2
Chemical formula: C20 H17 N5 O4 S2
InChI: InChI=1S/C20H17N5O4S2/c1-12-2-4-13(5-3-12)18-16(10-21)19(27)25-20(24-18)30-11-17(26)23-14-6-8-15(9-7-14)31(22,28)29/h2-9H,11H2,1H3,(H,23,26)(H2,22,28,29)(H,24,25,27)
InChIKey: AIBZOXIWLFUJES-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)c2c(c(nc(n2)SCC(=O)Nc3ccc(cc3)S(=O)(=O)N)O)C#N
CACTVS 3.385Cc1ccc(cc1)c2nc(SCC(=O)Nc3ccc(cc3)[S](N)(=O)=O)nc(O)c2C#N
Name:2-[5-cyano-4-(4-methylphenyl)-6-oxidanyl-pyrimidin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)ethanamide;
2-((5-cyano-4-hydroxy-6-(p-tolyl)pyrimidin-2-yl)thio)-N-(4-sulfamoylphenyl)acetamide
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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