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- ChemComp-NV0: 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbon... -

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Basic information

EntryDatabase: PDB chemical components / ID: NV0
NameName: 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-propyl-quinazoline-2,4-dione

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Chemical information

Composition
Formula: C20H22N2O5 / Number of atoms: 49 / Formula weight: 370.399 / Formal charge: 0
Others

8hxh

Type: non-polymer / PDB classification: HETAIN / Three letter code: NV0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8HXH
History
Create componentJan 19, 2023
Initial releaseDec 20, 2023
External linksUniChem / ChemSpider / 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 3.385CCCN1C(=O)N(C)c2ccc(c(C)c2C1=O)C(=O)C3=C(O)CCCC3=O
OpenEye OEToolkits 2.0.7CCCN1C(=O)c2c(c(ccc2N(C1=O)C)C(=O)C3=C(CCCC3=O)O)C

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SMILES CANONICAL

CACTVS 3.385CCCN1C(=O)N(C)c2ccc(c(C)c2C1=O)C(=O)C3=C(O)CCCC3=O
OpenEye OEToolkits 2.0.7CCCN1C(=O)c2c(c(ccc2N(C1=O)C)C(=O)C3=C(CCCC3=O)O)C

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InChI

InChI 1.06InChI=1S/C20H22N2O5/c1-4-10-22-19(26)16-11(2)12(8-9-13(16)21(3)20(22)27)18(25)17-14(23)6-5-7-15(17)24/h8-9,23H,4-7,10H2,1-3H3

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InChIKey

InChI 1.06GZGGFOQLRZHBAA-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8hxh:
Crystal structure of AtHPPD-Y18024 complex

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