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- ChemComp-94L: 3-(2,6-dimethylphenyl)-1-methyl-6-(2-oxidanyl-6-oxidanylidene-cyc... -

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Basic information

EntryDatabase: PDB chemical components / ID: 94L
NameName: 3-(2,6-dimethylphenyl)-1-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione

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Chemical information

Composition
Formula: C24H22N2O5 / Number of atoms: 53 / Formula weight: 418.442 / Formal charge: 0
Others

5yy6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 94L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YY6
History
Create componentDec 14, 2017
Initial releaseJan 16, 2019
External linksUniChem / ChemSpider / Brenda / SureChEMBL / 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 3.385CN1C(=O)N(C(=O)c2cc(ccc12)C(=O)C3=C(O)CCCC3=O)c4c(C)cccc4C
OpenEye OEToolkits 2.0.6Cc1cccc(c1N2C(=O)c3cc(ccc3N(C2=O)C)C(=O)C4=C(CCCC4=O)O)C

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)N(C(=O)c2cc(ccc12)C(=O)C3=C(O)CCCC3=O)c4c(C)cccc4C
OpenEye OEToolkits 2.0.6Cc1cccc(c1N2C(=O)c3cc(ccc3N(C2=O)C)C(=O)C4=C(CCCC4=O)O)C

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InChI

InChI 1.03InChI=1S/C24H22N2O5/c1-13-6-4-7-14(2)21(13)26-23(30)16-12-15(10-11-17(16)25(3)24(26)31)22(29)20-18(27)8-5-9-19(20)28/h4,6-7,10-12,27H,5,8-9H2,1-3H3

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InChIKey

InChI 1.03IFHRYUOSJUERAZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-(2,6-dimethylphenyl)-1-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione

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PDB entries

Showing all 5 items

PDB-5yy6:
Crystal structure of Arabidopsis thaliana HPPD truncated mutant complexed with Benquitrione

PDB-5yy7:
Crystal structure of Arabidopsis thaliana HPPD complexed with Benquitrione

PDB-7x7l:
Crystal structure of ZmHPPD-Y13161 complex

PDB-7xnt:
Crystal structure of PfHPPD-Y13161 complex

PDB-8wjz:
Crystal structure of AtHPPD-F419Y+Y13161 complex

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