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- ChemComp-EY7: 3-(3-methoxyquinoxalin-2-yl)propanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: EY7
NameName: 3-(3-methoxyquinoxalin-2-yl)propanoic acid

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Chemical information

Composition
Formula: C12H12N2O3 / Number of atoms: 29 / Formula weight: 232.235 / Formal charge: 0
Others

6cec

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EY7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CEC
History
Create componentFeb 12, 2018
Initial releaseFeb 28, 2018
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 12.01OC(=O)CCc2c(nc1c(cccc1)n2)OC
CACTVS 3.385COc1nc2ccccc2nc1CCC(O)=O
OpenEye OEToolkits 2.0.6COc1c(nc2ccccc2n1)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385COc1nc2ccccc2nc1CCC(O)=O
OpenEye OEToolkits 2.0.6COc1c(nc2ccccc2n1)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C12H12N2O3/c1-17-12-10(6-7-11(15)16)13-8-4-2-3-5-9(8)14-12/h2-5H,6-7H2,1H3,(H,15,16)

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InChIKey

InChI 1.03CTIQZKAWWUSNIN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(3-methoxyquinoxalin-2-yl)propanoic acid
OpenEye OEToolkits 2.0.63-(3-methoxyquinoxalin-2-yl)propanoic acid

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PDB entries

Showing all 3 items

PDB-6cec:
Crystal structure of fragment 3-(3-Methoxy-2-quinoxalinyl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain

PDB-6zst:
Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 3-(3-methoxyquinoxalin-2-yl)propanoic acid

PDB-7npx:
Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 3-(3-Methoxyquinoxalin-2-yl)propanoic acid at 24 hours of soaking

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