0MU

(2R)-5-(acetyloxymethyl)-2-[(1R)-1-[[(5R)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexanoyl]amino]-2-oxidanylidene-ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

Created:2012-03-05
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count4
Bond Count51
Aromatic Bond Count0
2D diagram of 0MU

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Chemical Component Summary

Name(2R)-5-(acetyloxymethyl)-2-[(1R)-1-[[(5R)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexanoyl]amino]-2-oxidanylidene-ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
SynonymsCEPHALOSPORIN C, bound form
Systematic Name (OpenEye OEToolkits)(2R)-5-(acetyloxymethyl)-2-[(1R)-1-[[(5R)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexanoyl]amino]-2-oxidanylidene-ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
FormulaC16 H23 N3 O8 S
Molecular Weight417.434
TypeD-PEPTIDE LINKING

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.370CC(=O)OC[CH]1CS[CH](N=C1C(O)=O)[CH](NC(=O)CCC[CH](N)C(O)=O)C=O
SMILESOpenEye OEToolkits1.7.6CC(=O)OCC1CSC(N=C1C(=O)O)C(C=O)NC(=O)CCCC(C(=O)O)N
Canonical SMILESCACTVS3.370 CC(=O)OC[C@H]1CS[C@@H](N=C1C(O)=O)[C@H](NC(=O)CCC[C@@H](N)C(O)=O)C=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC(=O)OCC1CS[C@@H](N=C1C(=O)O)[C@@H](C=O)NC(=O)CCC[C@H](C(=O)O)N
InChIInChI1.03 InChI=1S/C16H23N3O8S/c1-8(21)27-6-9-7-28-14(19-13(9)16(25)26)11(5-20)18-12(22)4-2-3-10(17)15(23)24/h5,9-11,14H,2-4,6-7,17H2,1H3,(H,18,22)(H,23,24)(H,25,26)/t9-,10+,11+,14+/m0/s1
InChIKeyInChI1.03 KPDUYBJZYVMEKK-ICUOPCATSA-N