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NQX : Summary

Code

NQX

One-letter code

X

Molecule name

6-[(R)-[(2R,6R)-2,6-bis(oxidanyl)cyclohexyl]-oxidanyl-methyl]-3-(4,6-dimethylpyrimidin-2-yl)-1,5-dimethyl-quinazoline-2,4-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 6-[(~{R})-[(2~{R},6~{R})-2,6-bis(oxidanyl)cyclohexyl]-oxidanyl-methyl]-3-(4,6-dimethylpyrimidin-2-yl)-1,5-dimethyl-quinazoline-2,4-dione

Formula

C23 H28 N4 O5

Formal charge

0

Molecular weight

440.492 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1C(=O)N(C(=O)c2c(C)c(ccc12)[CH](O)C3[CH](O)CCC[CH]3O)c4nc(C)cc(C)n4
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc(n1)N2C(=O)c3c(c(ccc3N(C2=O)C)C(C4C(CCCC4O)O)O)C)C
Canonical SMILES CACTVS 3.385 CN1C(=O)N(C(=O)c2c(C)c(ccc12)[C@H](O)C3[C@H](O)CCC[C@H]3O)c4nc(C)cc(C)n4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc(n1)N2C(=O)c3c(c(ccc3N(C2=O)C)[C@@H](C4[C@@H](CCC[C@H]4O)O)O)C)C

IUPAC InChI

InChI=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

IUPAC InChI key

MLZUNIVRBBBYRG-HLIPFELVSA-N
NQX

wwPDB Information

Atom count

60 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-01-18

Last modified at

2023-12-15

Status

Released

Obsoleted

Not Assigned