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- ChemComp-E0Q: 2-(6-chloranyl-5,7-dimethyl-3-oxidanylidene-1,4-benzoxazin-4-yl)e... -

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Basic information

EntryDatabase: PDB chemical components / ID: E0Q
NameName: 2-(6-chloranyl-5,7-dimethyl-3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoic acid

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Chemical information

Composition
Formula: C12H12ClNO4 / Number of atoms: 30 / Formula weight: 269.681 / Formal charge: 0
Others

6fp1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E0Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FP1
History
Create componentFeb 8, 2018
Initial releaseAug 21, 2019
External linksUniChem / ChemSpider / Brenda / ChEBI / PubChem / ZINC / 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 3.385Cc1cc2OCC(=O)N(CC(O)=O)c2c(C)c1Cl
OpenEye OEToolkits 2.0.6Cc1cc2c(c(c1Cl)C)N(C(=O)CO2)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1cc2OCC(=O)N(CC(O)=O)c2c(C)c1Cl
OpenEye OEToolkits 2.0.6Cc1cc2c(c(c1Cl)C)N(C(=O)CO2)CC(=O)O

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InChI

InChI 1.03InChI=1S/C12H12ClNO4/c1-6-3-8-12(7(2)11(6)13)14(4-10(16)17)9(15)5-18-8/h3H,4-5H2,1-2H3,(H,16,17)

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InChIKey

InChI 1.03SUZXIGFIHWADFB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6fp1:
The crystal structure of P.fluorescens Kynurenine 3-monooxygenase (KMO) in complex with competitive inhibitor No. 1

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