DXF

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

Created: 2010-06-11
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count2
Bond Count48
Aromatic Bond Count5
2D diagram of DXF
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Chemical Component Summary

Name(2R)-5-[(carbamoyloxy)methyl]-2-[(1R)-1-{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
SynonymsCefuroxime, bound form
Systematic Name (OpenEye OEToolkits)(2R)-5-(aminocarbonyloxymethyl)-2-[(1R)-1-[[(2Z)-2-(furan-2-yl)-2-methoxyimino-ethanoyl]amino]-2-oxidanylidene-ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
FormulaC16 H18 N4 O8 S
Molecular Weight426.401
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=CC(NC(=O)C(=N\OC)/c1occc1)C2SCC(=C(N2)C(=O)O)COC(=O)N
SMILESCACTVS3.370CON=C(C(=O)N[CH](C=O)[CH]1NC(=C(COC(N)=O)CS1)C(O)=O)c2occc2
SMILESOpenEye OEToolkits1.7.6CON=C(c1ccco1)C(=O)NC(C=O)C2NC(=C(CS2)COC(=O)N)C(=O)O
Canonical SMILESCACTVS3.370 CO\N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=C(COC(N)=O)CS1)C(O)=O)c2occc2
Canonical SMILESOpenEye OEToolkits1.7.6 CO/N=C(/c1ccco1)\C(=O)N[C@H](C=O)[C@@H]2NC(=C(CS2)COC(=O)N)C(=O)O
InChIInChI1.03 InChI=1S/C16H18N4O8S/c1-26-20-12(10-3-2-4-27-10)13(22)18-9(5-21)14-19-11(15(23)24)8(7-29-14)6-28-16(17)25/h2-5,9,14,19H,6-7H2,1H3,(H2,17,25)(H,18,22)(H,23,24)/b20-12-/t9-,14-/m1/s1
InChIKeyInChI1.03 RUUDYXYLGTZCPN-VRVPSKPHSA-N

Related Resource References

Resource NameReference
PubChem 137349213