XPR

(2S,3aS,6R,7aS)-6-(sulfooxy)octahydro-1H-indole-2-carboxylic acid

Created:2010-11-05
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count32
Chiral Atom Count4
Bond Count33
Aromatic Bond Count0
2D diagram of XPR

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Chemical Component Summary

Name(2S,3aS,6R,7aS)-6-(sulfooxy)octahydro-1H-indole-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)(2S,3aS,6R,7aS)-6-sulfooxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
FormulaC9 H15 N O6 S
Molecular Weight265.283
TypeL-PEPTIDE LINKING

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(O)OC1CCC2CC(C(=O)O)NC2C1
SMILESCACTVS3.370OC(=O)[CH]1C[CH]2CC[CH](C[CH]2N1)O[S](O)(=O)=O
SMILESOpenEye OEToolkits1.7.0C1CC(CC2C1CC(N2)C(=O)O)OS(=O)(=O)O
Canonical SMILESCACTVS3.370 OC(=O)[C@@H]1C[C@@H]2CC[C@H](C[C@@H]2N1)O[S](O)(=O)=O
Canonical SMILESOpenEye OEToolkits1.7.0 C1C[C@H](C[C@H]2[C@@H]1C[C@H](N2)C(=O)O)OS(=O)(=O)O
InChIInChI1.03 InChI=1S/C9H15NO6S/c11-9(12)8-3-5-1-2-6(4-7(5)10-8)16-17(13,14)15/h5-8,10H,1-4H2,(H,11,12)(H,13,14,15)/t5-,6+,7-,8-/m0/s1
InChIKeyInChI1.03 LLXVNHJENHJBBL-YWIQKCBGSA-N

Related Resource References

Resource NameReference
PubChem 137350171