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SummaryGeometryRelated PDB entries

XGH

Summary
Name:2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide
Formula:C23 H23 F7 N2 O5 S2
Formal charge:0
Formula weight:604.558 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide
OpenEye OEToolkits2.0.62-[(2~{S})-4-(4-fluorophenyl)sulfonyl-7-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]-2,3-dihydro-1,4-benzothiazin-2-yl]-~{N}-(2-methyl-2-oxidanyl-propyl)ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)C(c1ccc2c(c1)SC(CN2S(=O)(=O)c3ccc(cc3)F)CC(NCC(C)(C)O)=O)(O)C(F)(F)F
InChIInChI1.03InChI=1S/C23H23F7N2O5S2/c1-20(2,34)12-31-19(33)10-15-11-32(39(36,37)16-6-4-14(24)5-7-16)17-8-3-13(9-18(17)38-15)21(35,22(25,26)27)23(28,29)30/h3-9,15,34-35H,10-12H2,1-2H3,(H,31,33)/t15-/m0/s1
InChIKeyInChI1.03XUCORPNQMQOUMD-HNNXBMFYSA-N
SMILES_CANONICALCACTVS3.385CC(C)(O)CNC(=O)C[C@H]1CN(c2ccc(cc2S1)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c3ccc(F)cc3
SMILESCACTVS3.385CC(C)(O)CNC(=O)C[CH]1CN(c2ccc(cc2S1)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c3ccc(F)cc3
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(C)(CNC(=O)C[C@H]1CN(c2ccc(cc2S1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c3ccc(cc3)F)O
SMILESOpenEye OEToolkits2.0.6CC(C)(CNC(=O)CC1CN(c2ccc(cc2S1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c3ccc(cc3)F)O

221716

PDB entries from 2024-06-26

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