DGE

(2S,3R,4S)-4-{[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid

Created:2012-03-28
Last modified:  2025-10-01

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count5
Bond Count50
Aromatic Bond Count0
2D diagram of DGE
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Chemical Component Summary

Name(2S,3R,4S)-4-{[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid
SynonymsTEBIPENEM PRODUCT, BOUND FORM
Systematic Name (OpenEye OEToolkits)(2S,3R,4S)-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]-3,4-dihydro-2H-pyrrole-5-carboxylic acid
FormulaC16 H23 N3 O4 S2
Molecular Weight385.502
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C3=NC(C(C=O)C(O)C)C(C)C3SC2CN(C1=NCCS1)C2
SMILESCACTVS3.370C[CH](O)[CH](C=O)[CH]1N=C([CH](SC2CN(C2)C3=NCCS3)[CH]1C)C(O)=O
SMILESOpenEye OEToolkits1.7.6CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)SC2CN(C2)C3=NCCS3
Canonical SMILESCACTVS3.370 C[C@@H](O)[C@@H](C=O)[C@@H]1N=C([C@@H](SC2CN(C2)C3=NCCS3)[C@@H]1C)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@H]1[C@@H](C(=N[C@H]1[C@H](C=O)[C@@H](C)O)C(=O)O)SC2CN(C2)C3=NCCS3
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/h7-12,14,21H,3-6H2,1-2H3,(H,22,23)/t8-,9-,11-,12-,14+/m1/s1
InChIKeyInChI1.03 PNZUSXYFVQNLMP-ORMWDYAWSA-N