CUG

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

Created: 2017-10-03
Last modified:  2018-06-27

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Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count2
Bond Count46
Aromatic Bond Count5
2D diagram of CUG
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Chemical Component Summary

Name(2R)-2-[(S)-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-(hydroxymethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)(2~{R})-2-[(1~{S})-1-[[(2~{E})-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5-(hydroxymethyl)-3,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid
FormulaC14 H17 N5 O7 S2
Molecular Weight431.444
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01N(C(C(=O)O)C1NC(C(O)=O)=C(CO)CS1)C(\C(=N\OC)c2csc(N)n2)=O
SMILESCACTVS3.385CON=C(C(=O)N[CH]([CH]1NC(=C(CO)CS1)C(O)=O)C(O)=O)c2csc(N)n2
SMILESOpenEye OEToolkits2.0.6CON=C(c1csc(n1)N)C(=O)NC(C2NC(=C(CS2)CO)C(=O)O)C(=O)O
Canonical SMILESCACTVS3.385 CO/N=C(/C(=O)N[C@H]([C@@H]1NC(=C(CO)CS1)C(O)=O)C(O)=O)c2csc(N)n2
Canonical SMILESOpenEye OEToolkits2.0.6 CO/N=C(\c1csc(n1)N)/C(=O)N[C@H]([C@@H]2NC(=C(CS2)CO)C(=O)O)C(=O)O
InChIInChI1.03 InChI=1S/C14H17N5O7S2/c1-26-19-8(6-4-28-14(15)16-6)10(21)17-9(13(24)25)11-18-7(12(22)23)5(2-20)3-27-11/h4,9,11,18,20H,2-3H2,1H3,(H2,15,16)(H,17,21)(H,22,23)(H,24,25)/b19-8+/t9-,11-/m1/s1
InChIKeyInChI1.03 FGHIYDLJRRPQPG-AMEUCZBGSA-N

Related Resource References

Resource NameReference
PubChem 137349126