3V5

(3S,5S)-3-({[(aminomethyl)amino]methyl}sulfanyl)-5-[(2S)-1,3-dioxobutan-2-yl]-L-proline

Created:2014-11-05
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count38
Chiral Atom Count4
Bond Count38
Aromatic Bond Count0
2D diagram of 3V5

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Chemical Component Summary

Name(3S,5S)-3-({[(aminomethyl)amino]methyl}sulfanyl)-5-[(2S)-1,3-dioxobutan-2-yl]-L-proline
Synonymsolivanic acid analog, open from
Systematic Name (OpenEye OEToolkits)(2R,3S,5S)-3-[(aminomethylamino)methylsulfanyl]-5-[(2S)-1,3-bis(oxidanylidene)butan-2-yl]pyrrolidine-2-carboxylic acid
FormulaC11 H19 N3 O4 S
Molecular Weight289.351
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(C(C=O)C1NC(C(=O)O)C(SCNCN)C1)C
SMILESCACTVS3.385CC(=O)[CH](C=O)[CH]1C[CH](SCNCN)[CH](N1)C(O)=O
SMILESOpenEye OEToolkits1.7.6CC(=O)C(C=O)C1CC(C(N1)C(=O)O)SCNCN
Canonical SMILESCACTVS3.385 CC(=O)[C@H](C=O)[C@@H]1C[C@H](SCNCN)[C@H](N1)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC(=O)[C@H](C=O)[C@@H]1C[C@@H]([C@H](N1)C(=O)O)SCNCN
InChIInChI1.03 InChI=1S/C11H19N3O4S/c1-6(16)7(3-15)8-2-9(19-5-13-4-12)10(14-8)11(17)18/h3,7-10,13-14H,2,4-5,12H2,1H3,(H,17,18)/t7-,8-,9-,10-/m0/s1
InChIKeyInChI1.03 SKDDBJCIWUNJNL-XKNYDFJKSA-N

Related Resource References

Resource NameReference
PubChem 137348177