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F85

Summary
Name:N-[(4-tert-butylbenzoyl)carbamoyl]-beta-D-glucopyranosylamine
Formula:C18 H26 N2 O7
Formal charge:0
Formula weight:382.408 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[(4-tert-butylbenzoyl)carbamoyl]-beta-D-glucopyranosylamine
OpenEye OEToolkits1.7.64-tert-butyl-N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]carbamoyl]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c2ccc(cc2)C(C)(C)C
InChIInChI1.03InChI=1S/C18H26N2O7/c1-18(2,3)10-6-4-9(5-7-10)15(25)19-17(26)20-16-14(24)13(23)12(22)11(8-21)27-16/h4-7,11-14,16,21-24H,8H2,1-3H3,(H2,19,20,25,26)/t11-,12-,13+,14-,16-/m1/s1
InChIKeyInChI1.03VMCPCJUGMOJLFS-XYFZXANASA-N
SMILES_CANONICALCACTVS3.370CC(C)(C)c1ccc(cc1)C(=O)NC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
SMILESCACTVS3.370CC(C)(C)c1ccc(cc1)C(=O)NC(=O)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
SMILES_CANONICALOpenEye OEToolkits1.7.6CC(C)(C)c1ccc(cc1)C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
SMILESOpenEye OEToolkits1.7.6CC(C)(C)c1ccc(cc1)C(=O)NC(=O)NC2C(C(C(C(O2)CO)O)O)O

225158

PDB entries from 2024-09-18

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