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BioLiP

PDB CCD ID: MB7
Number of entries in BioLiP: 1
Chemical formula: C13 H14 N4 O5 S2
InChI: InChI=1S/C13H14N4O5S2/c1-9-2-5-11(6-3-9)24(21,22)17-13(18)16-10-4-7-12(15-8-10)23(14,19)20/h2-8H,1H3,(H2,14,19,20)(H2,16,17,18)
InChIKey: PBRJWJGMKVRIRK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c2ncc(NC(=O)NS(=O)(=O)c1ccc(cc1)C)cc2)N
CACTVS 3.370Cc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2ccc(nc2)[S](N)(=O)=O
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2ccc(nc2)S(=O)(=O)N
Name:5-({[(4-methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide
ChEMBL: CHEMBL3099282
ZINC: ZINC000098209168
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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