A1H42

8-[bis(oxidanyl)amino]-2-(4-~{tert}-butylphenyl)-3~{H}-quinazolin-4-one

Created:	2024-02-22
Last modified:	2025-03-05

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1 entries where A1H42 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	12

2D diagram of A1H42

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Chemical Component Summary
Name	8-[bis(oxidanyl)amino]-2-(4-~{tert}-butylphenyl)-3~{H}-quinazolin-4-one
Systematic Name (OpenEye OEToolkits)	8-[bis(oxidanyl)amino]-2-(4-~{tert}-butylphenyl)-3~{H}-quinazolin-4-one
Formula	C₁₈ H₁₉ N₃ O₃
Molecular Weight	325.362
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)(C)c1ccc(cc1)C2=Nc3c(cccc3C(=O)N2)N(O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1ccc(cc1)C2=Nc3c(cccc3N(O)O)C(=O)N2
Canonical SMILES	CACTVS	3.385	CC(C)(C)c1ccc(cc1)C2=Nc3c(cccc3C(=O)N2)N(O)O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1ccc(cc1)C2=Nc3c(cccc3N(O)O)C(=O)N2
InChI	InChI	1.06	InChI=1S/C18H19N3O3/c1-18(2,3)12-9-7-11(8-10-12)16-19-15-13(17(22)20-16)5-4-6-14(15)21(23)24/h4-10,23-24H,1-3H3,(H,19,20,22)
InChIKey	InChI	1.06	FNEBRGXJZPEDQK-UHFFFAOYSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.