TEB

(4R,5S)-3-(1-(4,5-dihydrothiazol-2-yl)azetidin-3-ylthio)-5-((2S,3R)-3-hydroxy-1-oxobutan-2-yl)-4-methyl-4,5- dihydro-1H-pyrrole-2-carboxylic acid

Created: 2007-11-04
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count4
Bond Count50
Aromatic Bond Count0
2D diagram of TEB
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Chemical Component Summary

Name(4R,5S)-3-(1-(4,5-dihydrothiazol-2-yl)azetidin-3-ylthio)-5-((2S,3R)-3-hydroxy-1-oxobutan-2-yl)-4-methyl-4,5- dihydro-1H-pyrrole-2-carboxylic acid
SynonymsTebipenem (open form)
Systematic Name (OpenEye OEToolkits)(2S,3R)-4-[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl-3-methyl-2-[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2,3-dihydro-1H-pyrrole-5-carboxylic acid
FormulaC16 H23 N3 O4 S2
Molecular Weight385.502
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C=3NC(C(C=O)C(O)C)C(C=3SC2CN(C1=NCCS1)C2)C
SMILESCACTVS3.370C[CH](O)[CH](C=O)[CH]1NC(=C(SC2CN(C2)C3=NCCS3)[CH]1C)C(O)=O
SMILESOpenEye OEToolkits1.7.6CC1C(NC(=C1SC2CN(C2)C3=NCCS3)C(=O)O)C(C=O)C(C)O
Canonical SMILESCACTVS3.370 C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(SC2CN(C2)C3=NCCS3)[C@@H]1C)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@@H]1[C@@H](NC(=C1SC2CN(C2)C3=NCCS3)C(=O)O)[C@H](C=O)[C@@H](C)O
InChIInChI1.03 InChI=1S/C16H23N3O4S2/c1-8-12(11(7-20)9(2)21)18-13(15(22)23)14(8)25-10-5-19(6-10)16-17-3-4-24-16/h7-12,18,21H,3-6H2,1-2H3,(H,22,23)/t8-,9-,11-,12-/m1/s1
InChIKeyInChI1.03 PGCJBZBFZXWIGF-CNVPUSNMSA-N

Related Resource References

Resource NameReference
PubChem 49867731