A1H43

(2~{S})-~{N}-[2-(4-~{tert}-butylphenyl)-4-oxidanylidene-3~{H}-quinazolin-8-yl]-2,3-bis(oxidanyl)propanamide

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

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1 entries where A1H43 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	1
Bond Count	53
Aromatic Bond Count	12

2D diagram of A1H43

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Chemical Component Summary
Name	(2~{S})-~{N}-[2-(4-~{tert}-butylphenyl)-4-oxidanylidene-3~{H}-quinazolin-8-yl]-2,3-bis(oxidanyl)propanamide
Systematic Name (OpenEye OEToolkits)	(2~{S})-~{N}-[2-(4-~{tert}-butylphenyl)-4-oxidanylidene-3~{H}-quinazolin-8-yl]-2,3-bis(oxidanyl)propanamide
Formula	C₂₁ H₂₃ N₃ O₄
Molecular Weight	381.425
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)(C)c1ccc(cc1)C2=Nc3c(NC(=O)[CH](O)CO)cccc3C(=O)N2
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1ccc(cc1)C2=Nc3c(cccc3NC(=O)C(CO)O)C(=O)N2
Canonical SMILES	CACTVS	3.385	CC(C)(C)c1ccc(cc1)C2=Nc3c(NC(=O)[C@@H](O)CO)cccc3C(=O)N2
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1ccc(cc1)C2=Nc3c(cccc3NC(=O)[C@H](CO)O)C(=O)N2
InChI	InChI	1.06	InChI=1S/C21H23N3O4/c1-21(2,3)13-9-7-12(8-10-13)18-23-17-14(19(27)24-18)5-4-6-15(17)22-20(28)16(26)11-25/h4-10,16,25-26H,11H2,1-3H3,(H,22,28)(H,23,24,27)/t16-/m0/s1
InChIKey	InChI	1.06	QAJQCCUJEOCJCQ-INIZCTEOSA-N

Related Resource References

Resource Name	Reference
PubChem	172677790

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.