2U3

(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}-N-{(2S)-1-hydroxy-3-methyl-3-[(sulfooxy)amino]butan-2-yl}ethanamide

Created: 2014-02-04
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count1
Bond Count57
Aromatic Bond Count5
2D diagram of 2U3
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Chemical Component Summary

Name(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}-N-{(2S)-1-hydroxy-3-methyl-3-[(sulfooxy)amino]butan-2-yl}ethanamide
Systematic Name (OpenEye OEToolkits)[[(3S)-3-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-[[1,5-bis(oxidanyl)-4-oxidanylidene-pyridin-2-yl]methoxyimino]ethanoyl]amino]-2-methyl-4-oxidanyl-butan-2-yl]amino] hydrogen sulfate
FormulaC16 H22 N6 O10 S2
Molecular Weight522.51
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(O)ONC(C)(C)C(NC(=O)C(=N\OCC1=CC(=O)C(O)=CN1O)/c2nc(sc2)N)CO
SMILESCACTVS3.385CC(C)(NO[S](O)(=O)=O)[CH](CO)NC(=O)C(=NOCC1=CC(=O)C(=CN1O)O)c2csc(N)n2
SMILESOpenEye OEToolkits1.7.6CC(C)(C(CO)NC(=O)C(=NOCC1=CC(=O)C(=CN1O)O)c2csc(n2)N)NOS(=O)(=O)O
Canonical SMILESCACTVS3.385 CC(C)(NO[S](O)(=O)=O)[C@@H](CO)NC(=O)C(=N/OCC1=CC(=O)C(=CN1O)O)\c2csc(N)n2
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)([C@@H](CO)NC(=O)/C(=N\OCC1=CC(=O)C(=CN1O)O)/c2csc(n2)N)NOS(=O)(=O)O
InChIInChI1.03 InChI=1S/C16H22N6O10S2/c1-16(2,21-32-34(28,29)30)12(5-23)19-14(26)13(9-7-33-15(17)18-9)20-31-6-8-3-10(24)11(25)4-22(8)27/h3-4,7,12,21,23,25,27H,5-6H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29,30)/b20-13-/t12-/m1/s1
InChIKeyInChI1.03 QMZQKUCWCIHLQP-IDJNSLICSA-N

Related Resource References

Resource NameReference
PubChem 137348085