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BioLiP

PDB CCD ID: MB6
Number of entries in BioLiP: 1
Chemical formula: C12 H11 Cl N4 O5 S2
InChI: InChI=1S/C12H11ClN4O5S2/c13-8-1-4-10(5-2-8)24(21,22)17-12(18)16-9-3-6-11(15-7-9)23(14,19)20/h1-7H,(H2,14,19,20)(H2,16,17,18)
InChIKey: OBPYYKUIAZWAFC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[S](=O)(=O)c1ccc(NC(=O)N[S](=O)(=O)c2ccc(Cl)cc2)cn1
OpenEye OEToolkits 1.7.6c1cc(ccc1S(=O)(=O)NC(=O)Nc2ccc(nc2)S(=O)(=O)N)Cl
ACDLabs 12.01O=S(=O)(c2ncc(NC(=O)NS(=O)(=O)c1ccc(Cl)cc1)cc2)N
Name:5-({[(4-chlorophenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide
ChEMBL: CHEMBL3354128
ZINC: ZINC000098209167
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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