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- ChemComp-SFR: (2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-5-[(2R)-oxolan-2-yl]-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: SFR
NameName: (2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-5-[(2R)-oxolan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylic acid
Synonyms: FAROPENEM, unbound, hydrolyzed form

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Chemical information

Composition
Formula: C12H17NO6S / Number of atoms: 37 / Formula weight: 303.331 / Formal charge: 0
Others

5uj4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SFR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UJ4
History
Create componentNov 27, 2007
Modify descriptorJun 4, 2011
Other modificationApr 11, 2017
Modify synonymsJun 5, 2020
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 12.01OC(=O)C(C1NC(C(O)=O)=C(S1)C2OCCC2)C(O)C
CACTVS 3.385C[CH](O)[CH]([CH]1NC(=C(S1)[CH]2CCCO2)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6CC(C(C1NC(=C(S1)C2CCCO2)C(=O)O)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O)[C@H]([C@@H]1NC(=C(S1)[C@H]2CCCO2)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6C[C@H]([C@H]([C@@H]1NC(=C(S1)[C@H]2CCCO2)C(=O)O)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C12H17NO6S/c1-5(14)7(11(15)16)10-13-8(12(17)18)9(20-10)6-3-2-4-19-6/h5-7,10,13-14H,2-4H2,1H3,(H,15,16)(H,17,18)/t5-,6-,7-,10-/m1/s1

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InChIKey

InChI 1.03CGJDLFMMMJEANA-DAGMQNCNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-5-[(2R)-oxolan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylic acid
OpenEye OEToolkits 2.0.6(2~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-[(2~{R})-oxolan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylic acid

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PDB entries

Showing all 4 items

PDB-3bff:
class A beta-lactamase SED-G238C complexed with faropenem

PDB-4hky:
New Delhi Metallo-beta-Lactamase-1, Complexed with Cd and Faropenem

PDB-5uj4:
Crystal structure of the KPC-2 beta-lactamase complexed with hydrolyzed faropenem

PDB-6kgt:
Crystal structure of Penicillin binding protein 3 (PBP3) from Mycobacterium tuerculosis, complexed with faropenem

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