QBZ

(2~{S},3~{S})-3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-3-methyl-2-[(~{E})-3-oxidanylidenepropylideneamino]-4-(1,2,3-triaz ol-1-yl)butanoic acid

Created: 2020-06-04
Last modified:  2024-09-27

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Chemical Details

Formal Charge-1
Atom Count34
Chiral Atom Count2
Bond Count34
Aromatic Bond Count5
2D diagram of QBZ
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Chemical Component Summary

Name(2~{S},3~{S})-3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-3-methyl-2-[(~{E})-3-oxidanylidenepropylideneamino]-4-(1,2,3-triaz ol-1-yl)butanoic acid
SynonymsTazobactam imine intermediate
Systematic Name (OpenEye OEToolkits)(2~{S},3~{S})-3-methyl-2-[(~{E})-(3-oxidanyl-3-oxidanylidene-propylidene)amino]-3-sulfinato-4-(1,2,3-triazol-1-yl)butanoic acid
FormulaC10 H13 N4 O6 S
Molecular Weight317.298
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[C](Cn1ccnn1)([CH](N=CCC(O)=O)C(O)=O)[S-](=O)=O
SMILESOpenEye OEToolkits2.0.7CC(Cn1ccnn1)(C(C(=O)O)N=CCC(=O)O)[S-](=O)=O
Canonical SMILESCACTVS3.385 C[C@](Cn1ccnn1)([C@@H](N=CCC(O)=O)C(O)=O)[S-](=O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@](Cn1ccnn1)([C@H](C(=O)O)/N=C/CC(=O)O)[S-](=O)=O
InChIInChI1.03 InChI=1S/C10H13N4O6S/c1-10(21(19)20,6-14-5-4-12-13-14)8(9(17)18)11-3-2-7(15)16/h3-5,8H,2,6H2,1H3,(H,15,16)(H,17,18)/q-1/b11-3+/t8-,10-/m0/s1
InChIKeyInChI1.03 YNFLCWAICZLYCW-QWLAWDEZSA-N