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- ChemComp-9US: 1,5-dimethyl-3-naphthalen-1-yl-6-(2-oxidanyl-6-oxidanylidene-cycl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9US
NameName: 1,5-dimethyl-3-naphthalen-1-yl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione

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Chemical information

Composition
Formula: C27H22N2O5 / Number of atoms: 56 / Formula weight: 454.474 / Formal charge: 0
Others

7x5w

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9US / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7X5W
History
Create componentMar 14, 2022
Initial releaseJun 1, 2022
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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)c4cccc5ccccc45
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1C(=O)N(C(=O)N2C)c3cccc4c3cccc4)C(=O)C5=C(CCCC5=O)O

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)N(C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O)c4cccc5ccccc45
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1C(=O)N(C(=O)N2C)c3cccc4c3cccc4)C(=O)C5=C(CCCC5=O)O

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InChI

InChI 1.03InChI=1S/C27H22N2O5/c1-15-17(25(32)24-21(30)11-6-12-22(24)31)13-14-20-23(15)26(33)29(27(34)28(20)2)19-10-5-8-16-7-3-4-9-18(16)19/h3-5,7-10,13-14,30H,6,11-12H2,1-2H3

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InChIKey

InChI 1.03PDXPJCZVXMZTSY-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7x5w:
Crystal structure of AtHPPD-Y18022 complex

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