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- ChemComp-TEB: (4R,5S)-3-(1-(4,5-dihydrothiazol-2-yl)azetidin-3-ylthio)-5-((2S,3... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: TEB
NameName: (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
Synonyms: Tebipenem (open form)

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Chemical information

Composition
Formula: C16H23N3O4S2 / Number of atoms: 48 / Formula weight: 385.502 / Formal charge: 0
Others

2zc4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TEB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZC4
History
Create componentNov 4, 2007
Modify descriptorJun 4, 2011
Modify synonymsMar 29, 2012
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(O)C=3NC(C(C=O)C(O)C)C(C=3SC2CN(C1=NCCS1)C2)C
CACTVS 3.370C[CH](O)[CH](C=O)[CH]1NC(=C(SC2CN(C2)C3=NCCS3)[CH]1C)C(O)=O
OpenEye OEToolkits 1.7.6CC1C(NC(=C1SC2CN(C2)C3=NCCS3)C(=O)O)C(C=O)C(C)O

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SMILES CANONICAL

CACTVS 3.370C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(SC2CN(C2)C3=NCCS3)[C@@H]1C)C(O)=O
OpenEye OEToolkits 1.7.6C[C@@H]1[C@@H](NC(=C1SC2CN(C2)C3=NCCS3)C(=O)O)[C@H](C=O)[C@@H](C)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03PGCJBZBFZXWIGF-CNVPUSNMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R,5S)-3-{[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
OpenEye OEToolkits 1.7.6(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

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PDB entries

Showing all 3 items

PDB-2zc4:
Penicillin-binding protein 2X (PBP 2X) acyl-enzyme complex (tebipenem) from Streptococcus pneumoniae

PDB-2zc6:
Penicillin-binding protein 1A (PBP 1A) acyl-enzyme complex (tebipenem) from Streptococcus pneumoniae

PDB-4q8i:
Crystal Structure of beta-lactamase from M.tuberculosis covalently complexed with Tebipenem

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