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BioLiP

PDB CCD ID: T18
Number of entries in BioLiP: 2
Chemical formula: C25 H19 F2 N3 O6 S2
InChI: InChI=1S/C25H19F2N3O6S2/c1-37(33,34)29-17-7-8-19-22(11-17)38(35,36)13-20(28-19)23-24(31)18-10-16(27)6-9-21(18)30(25(23)32)12-14-2-4-15(26)5-3-14/h2-11,13,28-29,31H,12H2,1H3
InChIKey: SNCZSOMZWKLZNB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Fc1ccc(cc1)CN4c5ccc(F)cc5C(O)=C(C=3Nc2c(cc(cc2)NS(=O)(=O)C)S(=O)(=O)C=3)C4=O
OpenEye OEToolkits 1.5.0CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(N2)C3=C(c4cc(ccc4N(C3=O)Cc5ccc(cc5)F)F)O
CACTVS 3.341C[S](=O)(=O)Nc1ccc2NC(=C[S](=O)(=O)c2c1)C3=C(O)c4cc(F)ccc4N(Cc5ccc(F)cc5)C3=O
Name:N-{3-[6-fluoro-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide
ChEMBL: CHEMBL497075
ZINC: ZINC000101655836
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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