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BioLiP

PDB CCD ID: 4A7
Number of entries in BioLiP: 2
Chemical formula: C18 H20 N2 O5 S
InChI: InChI=1S/C18H20N2O5S/c1-20-15-7-5-13(10-12(15)4-9-18(20)21)19-26(22,23)17-8-6-14(24-2)11-16(17)25-3/h5-8,10-11,19H,4,9H2,1-3H3
InChIKey: GVIOXIPLOUEGTN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN1c2ccc(cc2CCC1=O)NS(=O)(=O)c3ccc(cc3OC)OC
CACTVS 3.385COc1ccc(c(OC)c1)[S](=O)(=O)Nc2ccc3N(C)C(=O)CCc3c2
ACDLabs 12.01O=S(=O)(c1ccc(OC)cc1OC)Nc2ccc3c(c2)CCC(=O)N3C
Name:2,4-dimethoxy-N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)benzenesulfonamide
ChEMBL: CHEMBL3775559
ZINC: ZINC000009828259
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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