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- ChemComp-PHX: 4-{[(Z)-(5-OXO-2-PHENYL-1,3-OXAZOL-4(5H)-YLIDENE)METHYL]AMINO}BUT... -

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Basic information

EntryDatabase: PDB chemical components / ID: PHX
NameName: 4-{[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]amino}butanoic acid

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Chemical information

Composition
Formula: C14H14N2O4 / Number of atoms: 34 / Formula weight: 274.272 / Formal charge: 0
Others

2cju

Type: non-polymer / PDB classification: HETAIN / Three letter code: PHX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2CJU
History
Create componentApr 9, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Other modificationAug 8, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / DrugBank / 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 12.01O=C1OC(=N\C1=C\NCCCC(=O)O)c2ccccc2
CACTVS 3.385OC(=O)CCCNC=C1N=C(OC1=O)c2ccccc2
OpenEye OEToolkits 1.9.2c1ccc(cc1)C2=NC(=CNCCCC(=O)O)C(=O)O2

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCCN\C=C1/N=C(OC1=O)c2ccccc2
OpenEye OEToolkits 1.9.2c1ccc(cc1)C2=NC(=CNCCCC(=O)O)C(=O)O2

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InChI

InChI 1.03InChI=1S/C14H14N2O4/c17-12(18)7-4-8-15-9-11-14(19)20-13(16-11)10-5-2-1-3-6-10/h1-3,5-6,9,15H,4,7-8H2,(H,17,18)

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InChIKey

InChI 1.03PXGNVFUWTUIRCJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(E)-(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]amino}butanoic acid
OpenEye OEToolkits 1.9.24-[(5-oxidanylidene-2-phenyl-1,3-oxazol-4-ylidene)methylamino]butanoic acid

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PDB entries

Showing all 2 items

PDB-2cju:
Crystal structure of the TEPC15-Vk45.1 anti-2-phenyl-5-oxazolone NQ16- 113.8 scFv in complex with phOxGABA

PDB-2uud:
Crystal structure of the TEPC15-Vk45.1 anti-2-phenyl-5-oxazolone NQ10- 1.12 scFv in complex with the hapten

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