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Summary Geometry Related PDB entries

NQX

Summary

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
Formula:	C23 H28 N4 O5
Formal charge:	0
Formula weight:	440.492 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	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
InChIKey	InChI	1.06	MLZUNIVRBBBYRG-HLIPFELVSA-N
SMILES_CANONICAL	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
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_CANONICAL	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
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nc(n1)N2C(=O)c3c(c(ccc3N(C2=O)C)C(C4C(CCCC4O)O)O)C)C

223532

PDB entries from 2024-08-07

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