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- ChemComp-92X: 1,5-dimethyl-3-(2-methylphenyl)-6-(2-oxidanyl-6-oxidanylidene-cyc... -

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Basic information

EntryDatabase: PDB chemical components / ID: 92X
NameName: 1,5-dimethyl-3-(2-methylphenyl)-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

5ywk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 92X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YWK
History
Create componentDec 7, 2017
Initial releaseJan 16, 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 3.385CN1C(=O)N(C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O)c4ccccc4C
OpenEye OEToolkits 2.0.6Cc1ccccc1N2C(=O)c3c(c(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)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O)c4ccccc4C
OpenEye OEToolkits 2.0.6Cc1ccccc1N2C(=O)c3c(c(ccc3N(C2=O)C)C(=O)C4=C(CCCC4=O)O)C

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InChI

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

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InChIKey

InChI 1.03ZGLNNDUJJLHJTE-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61,5-dimethyl-3-(2-methylphenyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione

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PDB entries

Showing all 6 items

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

PDB-7x8e:
Crystal structure of PfHPPD-Y13287 complex

PDB-7xvh:
Crystal structure of AtHPPD-Y13287 complex

PDB-8wk2:
Crystal structure of AtHPPD-F419Y+Y13287 complex

PDB-8xc3:
Crystal structure of ZmHSL1A-MBQ complex

PDB-9kgm:
Complex structure of OsHPPD with MBQ

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