A1BGB

2-(4-benzyl-1-oxophthalazin-2(1H)-yl)-N-(2,6-dimethylphenyl)acetamide

Created:	2024-11-08
Last modified:	2025-11-12

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4 entries where A1BGB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	56
Aromatic Bond Count	18

2D diagram of A1BGB

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Chemical Component Summary
Name	2-(4-benzyl-1-oxophthalazin-2(1H)-yl)-N-(2,6-dimethylphenyl)acetamide
Systematic Name (OpenEye OEToolkits)	~{N}-(2,6-dimethylphenyl)-2-[1-oxidanylidene-4-(phenylmethyl)phthalazin-2-yl]ethanamide
Formula	C₂₅ H₂₃ N₃ O₂
Molecular Weight	397.469
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1cccc(C)c1NC(=O)CN1N=C(Cc2ccccc2)c2ccccc2C1=O
SMILES	CACTVS	3.385	Cc1cccc(C)c1NC(=O)CN2N=C(Cc3ccccc3)c4ccccc4C2=O
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cccc(c1NC(=O)CN2C(=O)c3ccccc3C(=N2)Cc4ccccc4)C
Canonical SMILES	CACTVS	3.385	Cc1cccc(C)c1NC(=O)CN2N=C(Cc3ccccc3)c4ccccc4C2=O
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cccc(c1NC(=O)CN2C(=O)c3ccccc3C(=N2)Cc4ccccc4)C
InChI	InChI	1.06	InChI=1S/C25H23N3O2/c1-17-9-8-10-18(2)24(17)26-23(29)16-28-25(30)21-14-7-6-13-20(21)22(27-28)15-19-11-4-3-5-12-19/h3-14H,15-16H2,1-2H3,(H,26,29)
InChIKey	InChI	1.06	ORLWGDAKUUGLJW-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.