3S0

(2R,5S)-5-[(carbamoyloxy)methyl]-2-[(R)-carboxy{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}methyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

Created: 2014-10-15
Last modified:  2014-11-19

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count3
Bond Count49
Aromatic Bond Count5
2D diagram of 3S0
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Chemical Component Summary

Name(2R,5S)-5-[(carbamoyloxy)methyl]-2-[(R)-carboxy{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}methyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)(2R,5S)-5-(aminocarbonyloxymethyl)-2-[(1R)-1-[[(2Z)-2-(furan-2-yl)-2-methoxyimino-ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
FormulaC16 H18 N4 O9 S
Molecular Weight442.401
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(NC(=O)C(=N\OC)/c1occc1)C2N=C(C(=O)O)C(COC(=O)N)CS2
SMILESCACTVS3.385CON=C(C(=O)N[CH]([CH]1SC[CH](COC(N)=O)C(=N1)C(O)=O)C(O)=O)c2occc2
SMILESOpenEye OEToolkits1.7.6CON=C(c1ccco1)C(=O)NC(C2N=C(C(CS2)COC(=O)N)C(=O)O)C(=O)O
Canonical SMILESCACTVS3.385 CO\N=C(/C(=O)N[C@@H]([C@H]1SC[C@H](COC(N)=O)C(=N1)C(O)=O)C(O)=O)c2occc2
Canonical SMILESOpenEye OEToolkits1.7.6 CO/N=C(/c1ccco1)\C(=O)N[C@@H]([C@@H]2N=C([C@H](CS2)COC(=O)N)C(=O)O)C(=O)O
InChIInChI1.03 InChI=1S/C16H18N4O9S/c1-27-20-10(8-3-2-4-28-8)12(21)18-11(15(24)25)13-19-9(14(22)23)7(6-30-13)5-29-16(17)26/h2-4,7,11,13H,5-6H2,1H3,(H2,17,26)(H,18,21)(H,22,23)(H,24,25)/b20-10-/t7-,11-,13+/m0/s1
InChIKeyInChI1.03 AYUIRPIPSPPXAA-NEHUYCMOSA-N

Related Resource References

Resource NameReference
PubChem 86278043