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- ChemComp-QZH: (5~{Z})-2-[1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-(4-oxi... -

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Basic information

EntryDatabase: PDB chemical components / ID: QZH
NameName: (5~{Z})-2-[1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-(4-oxidanylbutylidene)-2~{H}-1,3-thiazole-4-carboxylic acid

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Chemical information

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

7a60

Type: non-polymer / PDB classification: HETAIN / Three letter code: QZH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7A60
History
Create componentAug 24, 2020
Initial releaseFeb 24, 2021
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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 3.385C[CH](O)[CH]([CH]1SC(=CCCCO)C(=N1)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CC(C(C1N=C(C(=CCCCO)S1)C(=O)O)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O)[C@H]([C@H]1SC(=C\CCCO)/C(=N1)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CC(C(C1N=C(/C(=C/CCCO)/S1)C(=O)O)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C12H17NO6S/c1-6(15)8(11(16)17)10-13-9(12(18)19)7(20-10)4-2-3-5-14/h4,6,8,10,14-15H,2-3,5H2,1H3,(H,16,17)(H,18,19)/b7-4-/t6-,8-,10-/m1/s1

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InChIKey

InChI 1.03BOALIGCXNFYTIN-MSZSNGJQSA-N

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PDB entries

Showing all 2 items

PDB-7a5z:
Structure of VIM-2 metallo-beta-lactamase with hydrolysed Faropenem imine product

PDB-7a60:
Crystal structure of VIM-2 with hydrolyzed faropenem (ring-open form)

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