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- ChemComp-R0B: (2~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-... -

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Basic information

EntryDatabase: PDB chemical components / ID: R0B
NameName: (2~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-butyl-2,3-dihydro-1,3-thiazole-4-carboxylic acid
Synonyms: hydrolyzed faropenem (ring-open form)

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Chemical information

Composition
Formula: C12H19NO5S / Number of atoms: 38 / Formula weight: 289.348 / Formal charge: 0
Others

7a61

Type: non-polymer / PDB classification: HETAIN / Three letter code: R0B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7A61
History
Create componentAug 24, 2020
Initial releaseFeb 24, 2021
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

CACTVS 3.385CCCCC1=C(N[CH](S1)[CH]([CH](C)O)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CCCCC1=C(NC(S1)C(C(C)O)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCCCC1=C(N[C@H](S1)[C@@H]([C@@H](C)O)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CCCCC1=C(N[C@H](S1)[C@@H]([C@@H](C)O)C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C12H19NO5S/c1-3-4-5-7-9(12(17)18)13-10(19-7)8(6(2)14)11(15)16/h6,8,10,13-14H,3-5H2,1-2H3,(H,15,16)(H,17,18)/t6-,8-,10-/m1/s1

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InChIKey

InChI 1.03XZQPLQFTHPIJQP-GTNGPMTGSA-N

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PDB entries

Showing all 1 items

PDB-7a61:
Crystal structure of KPC-2 with hydrolyzed faropenem (ring-open form)

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