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BioLiP

PDB CCD ID: 7ZR
Number of entries in BioLiP: 5
Chemical formula: C17 H15 N3 O6 S2
InChI: InChI=1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)
InChIKey: NDPBMCKQJOZAQX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1OC)[S](=O)(=O)Nc2scc(n2)c3cccc(c3)[N+]([O-])=O
OpenEye OEToolkits 2.0.6COc1ccc(cc1OC)S(=O)(=O)Nc2nc(cs2)c3cccc(c3)[N+](=O)[O-]
Name:3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide;
Ro 61-8048
ChEMBL: CHEMBL134915
ZINC: ZINC000001546077
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)(download the PDF file).
  • 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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