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BioLiP

PDB CCD ID: B80
Number of entries in BioLiP: 2
Chemical formula: C22 H23 F N4 O6 S2
InChI: InChI=1S/C22H23FN4O6S2/c1-3-16-11-18(28)20(22(29)27(16)12-13-4-6-14(23)7-5-13)21-24-17-9-8-15(25-34(2,30)31)10-19(17)35(32,33)26-21/h4-10,16,25,28H,3,11-12H2,1-2H3,(H,24,26)/t16-/m0/s1
InChIKey: GOKCBBJQDMIWKP-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC[CH]1CC(=C(C(=O)N1Cc2ccc(F)cc2)C3=Nc4ccc(N[S](C)(=O)=O)cc4[S](=O)(=O)N3)O
ACDLabs 11.02Fc1ccc(cc1)CN4C(=O)C(C3=Nc2c(cc(cc2)NS(=O)(=O)C)S(=O)(=O)N3)=C(O)CC4CC
CACTVS 3.352CC[C@H]1CC(=C(C(=O)N1Cc2ccc(F)cc2)C3=Nc4ccc(N[S](C)(=O)=O)cc4[S](=O)(=O)N3)O
OpenEye OEToolkits 1.7.0CC[C@H]1CC(=C(C(=O)N1Cc2ccc(cc2)F)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C)O
OpenEye OEToolkits 1.7.0CCC1CC(=C(C(=O)N1Cc2ccc(cc2)F)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C)O
Name:N-{3-[(6S)-6-ethyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
ChEMBL: CHEMBL567165
ZINC: ZINC000053119654
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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