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- ChemComp-5XW: (2~{Z})-2-(1-oxidanyl-3-oxidanylidene-propyl)iminobutanedioic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 5XW
NameName: (2~{Z})-2-(1-oxidanyl-3-oxidanylidene-propyl)iminobutanedioic acid

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Chemical information

Composition
Formula: C7H9NO6 / Number of atoms: 23 / Formula weight: 203.149 / Formal charge: 0
Others

5ffu
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5XW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FFU
History
Create componentDec 28, 2015
Modify value orderMay 25, 2016
Other modificationJun 2, 2016
Initial releaseAug 21, 2019
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 3.385O[CH](CC=O)N=C(CC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.5C(C=O)C(N=C(CC(=O)O)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@H](CC=O)N=C(CC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.5C(C=O)C(/N=C(/CC(=O)O)\C(=O)O)O

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InChI

InChI 1.03InChI=1S/C7H9NO6/c9-2-1-5(10)8-4(7(13)14)3-6(11)12/h2,5,10H,1,3H2,(H,11,12)(H,13,14)/b8-4-/t5-/m1/s1

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InChIKey

InChI 1.03BKMLHLNYNPUNII-RZTYMHDWSA-N

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PDB entries

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PDB-6ora:
An Unexpected Intermediate in the Reaction Catalyzed by Quinolinate Synthase

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