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E3M

Summary
Name:(1R)-4-acetamido-3-amino-1,5-anhydro-2,3,4-trideoxy-1-sulfo-D-glycero-D-galacto-octitol
Synonyms:(1R)-4-(acetylamino)-3-amino-1,5-anhydro-2,3,4-trideoxy-1-sulfo-D-glycero-D-galacto-octitol
Formula:C10 H20 N2 O8 S
Formal charge:0
Formula weight:328.339 Da
Component type:D-saccharide

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1R)-4-(acetylamino)-3-amino-1,5-anhydro-2,3,4-trideoxy-1-sulfo-D-glycero-D-galacto-octitol
OpenEye OEToolkits2.0.7(2~{R},4~{S},5~{R},6~{R})-5-acetamido-4-azanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-sulfonic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1(OC(C(C(C1)N)NC(C)=O)C(C(CO)O)O)S(O)(=O)=O
InChIInChI1.03InChI=1S/C10H20N2O8S/c1-4(14)12-8-5(11)2-7(21(17,18)19)20-10(8)9(16)6(15)3-13/h5-10,13,15-16H,2-3,11H2,1H3,(H,12,14)(H,17,18,19)/t5-,6+,7+,8+,9+,10+/m0/s1
InChIKeyInChI1.03XAZGDFCTWHWJMA-IHICSVBISA-N
SMILES_CANONICALCACTVS3.385CC(=O)N[C@@H]1[C@@H](N)C[C@H](O[C@H]1[C@H](O)[C@H](O)CO)[S](O)(=O)=O
SMILESCACTVS3.385CC(=O)N[CH]1[CH](N)C[CH](O[CH]1[CH](O)[CH](O)CO)[S](O)(=O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(=O)N[C@@H]1[C@H](C[C@H](O[C@H]1[C@@H]([C@@H](CO)O)O)S(=O)(=O)O)N
SMILESOpenEye OEToolkits2.0.7CC(=O)NC1C(CC(OC1C(C(CO)O)O)S(=O)(=O)O)N

225158

PDB entries from 2024-09-18

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