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BioLiP

PDB CCD ID: AYX
Number of entries in BioLiP: 2
Chemical formula: C13 H12 N4 O5 S
InChI: InChI=1S/C13H12N4O5S/c14-23(21,22)12-6-4-9(5-7-12)15-13(18)16-10-2-1-3-11(8-10)17(19)20/h1-8H,(H2,14,21,22)(H2,15,16,18)
InChIKey: MTGVDZIMBQRGPD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(N)c2ccc(NC(=O)Nc1cccc([N+]([O-])=O)c1)cc2
OpenEye OEToolkits 1.7.0c1cc(cc(c1)[N+](=O)[O-])NC(=O)Nc2ccc(cc2)S(=O)(=O)N
CACTVS 3.370N[S](=O)(=O)c1ccc(NC(=O)Nc2cccc(c2)[N+]([O-])=O)cc1
Name:4-{[(3-nitrophenyl)carbamoyl]amino}benzenesulfonamide
ChEMBL: CHEMBL1614844
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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