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- ChemComp-CEM: N-(1-CARBOXY-2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-CISPROPENYL)AMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: CEM
NameName: N-(1-carboxy-2-hydroxy-4-oxo-butyl)-N-(3-oxo-cispropenyl)amine

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Chemical information

Composition
Formula: C8H11NO5 / Number of atoms: 25 / Formula weight: 201.177 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: CEM
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=CCC(O)C(N\C=C/C=O)C(=O)O
CACTVS 3.341O[CH](CC=O)[CH](NC=CC=O)C(O)=O
OpenEye OEToolkits 1.5.0C(C=O)C(C(C(=O)O)NC=CC=O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C8H11NO5/c10-4-1-3-9-7(8(13)14)6(12)2-5-11/h1,3-7,9,12H,2H2,(H,13,14)/b3-1-/t6-,7+/m0/s1

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InChIKey

InChI 1.03DIQBZADGQQVQIO-WHFQOLMOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S)-3-hydroxy-5-oxo-N-[(1Z)-3-oxoprop-1-en-1-yl]-D-norvaline
OpenEye OEToolkits 1.5.0(2R)-3-hydroxy-5-oxo-2-[[(Z)-3-oxoprop-1-enyl]amino]pentanoic acid

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PDB entries

Showing all 1 items

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

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