JNX

(2~{R},5~{S})-5-(aminocarbonyloxymethyl)-2-[(1~{S})-1-methoxy-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid

Created: 2022-05-06
Last modified:  2023-03-08

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Chemical Details

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

Name(2~{R},5~{S})-5-(aminocarbonyloxymethyl)-2-[(1~{S})-1-methoxy-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid
Synonymshydrolysed cefoxitin
Systematic Name (OpenEye OEToolkits)(2~{R},5~{S})-5-(aminocarbonyloxymethyl)-2-[(1~{S})-1-methoxy-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-5,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid
FormulaC16 H19 N3 O8 S2
Molecular Weight445.467
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CO[C](NC(=O)Cc1sccc1)([CH]2SC[CH](COC(N)=O)C(=N2)C(O)=O)C(O)=O
SMILESOpenEye OEToolkits2.0.7COC(C1N=C(C(CS1)COC(=O)N)C(=O)O)(C(=O)O)NC(=O)Cc2cccs2
Canonical SMILESCACTVS3.385 CO[C@](NC(=O)Cc1sccc1)([C@H]2SC[C@H](COC(N)=O)C(=N2)C(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CO[C@]([C@@H]1N=C([C@H](CS1)COC(=O)N)C(=O)O)(C(=O)O)NC(=O)Cc2cccs2
InChIInChI1.06 InChI=1S/C16H19N3O8S2/c1-26-16(14(23)24,19-10(20)5-9-3-2-4-28-9)13-18-11(12(21)22)8(7-29-13)6-27-15(17)25/h2-4,8,13H,5-7H2,1H3,(H2,17,25)(H,19,20)(H,21,22)(H,23,24)/t8-,13+,16+/m0/s1
InChIKeyInChI1.06 GMTLEACBDXZSEB-SGEDMPRTSA-N

Related Resource References

Resource NameReference
PubChem 166638176