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- ChemComp-TEM: N-(2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-TRANSPROPENYL)AMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: TEM
NameName: N-(2-hydroxy-4-oxo-butyl)-N-(3-oxo-transpropenyl)amine

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Chemical information

Composition
Formula: C7H11NO3 / Number of atoms: 22 / Formula weight: 157.167 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: TEM
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
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 10.04O=C\C=C\NCC(O)CC=O
CACTVS 3.341O[CH](CNC=CC=O)CC=O
OpenEye OEToolkits 1.5.0C(C=O)C(CNC=CC=O)O

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SMILES CANONICAL

CACTVS 3.341O[C@@H](CN\C=C\C=O)CC=O
OpenEye OEToolkits 1.5.0C(C=O)C(CN\C=C\C=O)O

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InChI

InChI 1.03InChI=1S/C7H11NO3/c9-4-1-3-8-6-7(11)2-5-10/h1,3-5,7-8,11H,2,6H2/b3-1+/t7-/m1/s1

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InChIKey

InChI 1.03FXITUJNZFYVSNC-RCYFRSRISA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R)-3-hydroxy-4-{[(1E)-3-oxoprop-1-en-1-yl]amino}butanal
OpenEye OEToolkits 1.5.03-hydroxy-4-[[(E)-3-oxoprop-1-enyl]amino]butanal

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PDB entries

Showing all 5 items

PDB-1blc:
INHIBITION OF BETA-LACTAMASE BY CLAVULANATE: TRAPPED INTERMEDIATES IN CRYOCRYSTALLOGRAPHIC STUDIES

PDB-2a49:
Crystal structure of clavulanic acid bound to E166A variant of SHV-1 beta-lactamase

PDB-2h0t:
Crystal structure of the M69V E166A double mutant of SHV-1 b-lactamase complexed to clavulanic acid

PDB-6nvu:
Crystal structure of TLA-1 extended spectrum Beta-lactamase in complex with Clavulanic Acid

PDB-9bzr:
Structure of Class A Beta-lactamase from Bordetella bronchiseptica RB50 in a complex with clavulonate

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