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- ChemComp-6QL: 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 6QL
NameName: 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid

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Chemical information

Composition
Formula: C19H18N4O8 / Number of atoms: 49 / Formula weight: 430.368 / Formal charge: 0
Others

5k3s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6QL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5K3S
History
Create componentMay 24, 2016
Other modificationJun 2, 2016
Initial releaseFeb 8, 2017
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 3.385COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(O)=O)n1
OpenEye OEToolkits 2.0.5COc1cc(nc(n1)Oc2cccc(c2C(=O)O)Oc3nc(cc(n3)OC)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(O)=O)n1
OpenEye OEToolkits 2.0.5COc1cc(nc(n1)Oc2cccc(c2C(=O)O)Oc3nc(cc(n3)OC)OC)OC

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InChI

InChI 1.03InChI=1S/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9H,1-4H3,(H,24,25)

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InChIKey

InChI 1.03RYVIXQCRCQLFCM-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.52,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoic acid

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PDB entries

Showing all 3 items

PDB-5k3s:
Crystal structure of Arabidopsis thaliana acetohydroxyacid synthase in complex with a pyrimidinyl-benzoate herbicide, bispyribac-sodium

PDB-7tzz:
Crystal structure of arabidopsis thaliana acetohydroxyacid synthase P197T mutant in complex with bispyribac-sodium

PDB-7u25:
Crystal structure of arabidopsis thaliana acetohydroxyacid synthase W574L mutant in complex with bispyribac-sodium

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