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BioLiP

PDB CCD ID: HPW
Number of entries in BioLiP: 4
Chemical formula: C19 H19 N3 O6 S2
InChI: InChI=1S/C19H19N3O6S2/c1-29(25,26)20-16-8-15(9-17(12-16)21-30(2,27)28)18-10-14(11-19(23)22(18)24)13-6-4-3-5-7-13/h3-12,20-21,24H,1-2H3
InChIKey: AKWZUDBNQVPNBK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CS(=O)(=O)Nc1cc(cc(c1)NS(=O)(=O)C)C2=CC(=CC(=O)N2O)c3ccccc3
CACTVS 3.370C[S](=O)(=O)Nc1cc(N[S](C)(=O)=O)cc(c1)C2=CC(=CC(=O)N2O)c3ccccc3
ACDLabs 12.01O=C3C=C(c1ccccc1)C=C(c2cc(NS(=O)(=O)C)cc(NS(=O)(=O)C)c2)N3O
Name:N-[3-(1-Hydroxy-6-oxo-4-phenyl-1,6-dihydro-pyridin-2-yl)-5-methanesulfonylamino-phenyl]-methanesulfonamide
ZINC: ZINC000095921406

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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