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SummaryGeometryRelated PDB entries

H59

Summary
Name:N-{3-[(5S)-5-(1,1-dimethylpropyl)-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide
Formula:C26 H30 F N3 O6 S2
Formal charge:0
Formula weight:563.661 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-{3-[(5S)-5-(1,1-dimethylpropyl)-1-(4-fluoro-3-methylbenzyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide
OpenEye OEToolkits1.5.0N-[3-[(5S)-1-[(4-fluoro-3-methyl-phenyl)methyl]-4-hydroxy-5-(2-methylbutan-2-yl)-2-oxo-5H-pyrrol-3-yl]-1,1-dioxo-4H-benzo[b][1,4]thiazin-7-yl]methanesulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Fc1ccc(cc1C)CN4C(=O)C(C=3Nc2c(cc(cc2)NS(=O)(=O)C)S(=O)(=O)C=3)=C(O)C4C(C)(C)CC
SMILES_CANONICALCACTVS3.341CCC(C)(C)[C@@H]1N(Cc2ccc(F)c(C)c2)C(=O)C(=C1O)C3=C[S](=O)(=O)c4cc(N[S](C)(=O)=O)ccc4N3
SMILESCACTVS3.341CCC(C)(C)[CH]1N(Cc2ccc(F)c(C)c2)C(=O)C(=C1O)C3=C[S](=O)(=O)c4cc(N[S](C)(=O)=O)ccc4N3
SMILES_CANONICALOpenEye OEToolkits1.5.0CCC(C)(C)[C@H]1C(=C(C(=O)N1Cc2ccc(c(c2)C)F)C3=CS(=O)(=O)c4cc(ccc4N3)NS(=O)(=O)C)O
SMILESOpenEye OEToolkits1.5.0CCC(C)(C)C1C(=C(C(=O)N1Cc2ccc(c(c2)C)F)C3=CS(=O)(=O)c4cc(ccc4N3)NS(=O)(=O)C)O
InChIInChI1.03InChI=1S/C26H30FN3O6S2/c1-6-26(3,4)24-23(31)22(25(32)30(24)13-16-7-9-18(27)15(2)11-16)20-14-38(35,36)21-12-17(29-37(5,33)34)8-10-19(21)28-20/h7-12,14,24,28-29,31H,6,13H2,1-5H3/t24-/m1/s1
InChIKeyInChI1.03FIWSMJXHIVIUAK-XMMPIXPASA-N

218853

PDB entries from 2024-04-24

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