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- ChemComp-DGF: (2R,5R)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-[(2R)-tetrahydrof... -

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Basic information

EntryDatabase: PDB chemical components / ID: DGF
NameName: (2R,5R)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-[(2R)-tetrahydrofuran-2-yl]-2,5-dihydro-1,3-thiazole-4-carboxylic acid
Synonyms: FAROPENEM PRODUCT, BOUND FORM

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Chemical information

Composition
Formula: C12H17NO5S / Number of atoms: 36 / Formula weight: 287.332 / Formal charge: 0
Others

4ebl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DGF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4EBL
History
Create componentMar 28, 2012
Modify synonymsMar 29, 2012
Modify synonymsMar 30, 2012
Initial releaseSep 28, 2016
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ZINC / 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)C1=NC(SC1C2OCCC2)C(C=O)C(O)C
CACTVS 3.370C[CH](O)[CH](C=O)[CH]1S[CH]([CH]2CCCO2)C(=N1)C(O)=O
OpenEye OEToolkits 1.7.6CC(C(C=O)C1N=C(C(S1)C2CCCO2)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.370C[C@@H](O)[C@@H](C=O)[C@H]1S[C@@H]([C@H]2CCCO2)C(=N1)C(O)=O
OpenEye OEToolkits 1.7.6C[C@H]([C@@H](C=O)[C@@H]1N=C(C(S1)[C@H]2CCCO2)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C12H17NO5S/c1-6(15)7(5-14)11-13-9(12(16)17)10(19-11)8-3-2-4-18-8/h5-8,10-11,15H,2-4H2,1H3,(H,16,17)/t6-,7-,8-,10+,11-/m1/s1

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InChIKey

InChI 1.03FHQOUTNMKXYVEY-MKSGQPMJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,5R)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-[(2R)-tetrahydrofuran-2-yl]-2,5-dihydro-1,3-thiazole-4-carboxylic acid
OpenEye OEToolkits 1.7.6(2R)-2-[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]-5-[(2R)-oxolan-2-yl]-2,5-dihydro-1,3-thiazole-4-carboxylic acid

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PDB entries

Showing all 4 items

PDB-2exa:
Crystal structure of penicillin binding protein 4 (dacB) from Escherichia coli, complexed with FAROM

PDB-4ebl:
BlaC E166A Faropenem Acyl-Intermediate Complex

PDB-5duj:
Crystal structure of ldtMt2 in complex with Faropenem adduct

PDB-6psg:
Crystal Structure of Class D Beta-lactamase OXA-48 with Faropenem

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