A1BIJ

2-hydroxy-3-(3-methylbut-2-en-1-yl)naphthalene-1,4-dione

Created:	2024-11-26
Last modified:	2025-08-06

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1 entries where A1BIJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	0
Bond Count	33
Aromatic Bond Count	6

2D diagram of A1BIJ

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Chemical Component Summary
Name	2-hydroxy-3-(3-methylbut-2-en-1-yl)naphthalene-1,4-dione
Systematic Name (OpenEye OEToolkits)	2-(3-methylbut-2-enyl)-3-oxidanyl-naphthalene-1,4-dione
Formula	C₁₅ H₁₄ O₃
Molecular Weight	242.27
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	C/C(C)=C\CC=1C(=O)c2ccccc2C(=O)C=1O
SMILES	CACTVS	3.385	CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(=CCC1=C(C(=O)c2ccccc2C1=O)O)C
Canonical SMILES	CACTVS	3.385	CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	CC(=CCC1=C(C(=O)c2ccccc2C1=O)O)C
InChI	InChI	1.06	InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3
InChIKey	InChI	1.06	CIEYTVIYYGTCCI-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.