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- ChemComp-NQX: 6-[(R)-[(2R,6R)-2,6-bis(oxidanyl)cyclohexyl]-oxidanyl-methyl]-3-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: NQX
NameName: 6-[(R)-[(2R,6R)-2,6-bis(oxidanyl)cyclohexyl]-oxidanyl-methyl]-3-(4,6-dimethylpyrimidin-2-yl)-1,5-dimethyl-quinazoline-2,4-dione

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Chemical information

Composition
Formula: C23H28N4O5 / Number of atoms: 60 / Formula weight: 440.492 / Formal charge: 0
Others

8hx4

Type: non-polymer / PDB classification: HETAIN / Three letter code: NQX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8HX4
History
Create componentJan 18, 2023
Initial releaseDec 20, 2023
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)[CH](O)C3[CH](O)CCC[CH]3O)c4nc(C)cc(C)n4
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)N2C(=O)c3c(c(ccc3N(C2=O)C)C(C4C(CCCC4O)O)O)C)C

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)N(C(=O)c2c(C)c(ccc12)[C@H](O)C3[C@H](O)CCC[C@H]3O)c4nc(C)cc(C)n4
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)N2C(=O)c3c(c(ccc3N(C2=O)C)[C@@H](C4[C@@H](CCC[C@H]4O)O)O)C)C

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InChI

InChI 1.06InChI=1S/C23H28N4O5/c1-11-10-12(2)25-22(24-11)27-21(31)18-13(3)14(8-9-15(18)26(4)23(27)32)20(30)19-16(28)6-5-7-17(19)29/h8-10,16-17,19-20,28-30H,5-7H2,1-4H3/t16-,17-,20+/m1/s1

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InChIKey

InChI 1.06MLZUNIVRBBBYRG-HLIPFELVSA-N

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PDB entries

Showing all 1 items

PDB-8hx4:
Crystal structure of AtHPPD-Y18549 complex

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