A1EAC

2-[(1-methoxy-7-naphthalen-2-yloxy-4-oxidanyl-isoquinolin-3-yl)carbonylamino]ethanoic acid

Created:	2024-08-01
Last modified:	2025-07-02

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1 entries where A1EAC is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	0
Bond Count	52
Aromatic Bond Count	22

2D diagram of A1EAC

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Chemical Component Summary
Name	2-[(1-methoxy-7-naphthalen-2-yloxy-4-oxidanyl-isoquinolin-3-yl)carbonylamino]ethanoic acid
Systematic Name (OpenEye OEToolkits)	2-[(1-methoxy-7-naphthalen-2-yloxy-4-oxidanyl-isoquinolin-3-yl)carbonylamino]ethanoic acid
Formula	C₂₃ H₁₈ N₂ O₆
Molecular Weight	418.399
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccc4ccccc4c3)cc12
SMILES	OpenEye OEToolkits	2.0.7	COc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3ccc4ccccc4c3
Canonical SMILES	CACTVS	3.385	COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccc4ccccc4c3)cc12
Canonical SMILES	OpenEye OEToolkits	2.0.7	COc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3ccc4ccccc4c3
InChI	InChI	1.06	InChI=1S/C23H18N2O6/c1-30-23-18-11-16(31-15-7-6-13-4-2-3-5-14(13)10-15)8-9-17(18)21(28)20(25-23)22(29)24-12-19(26)27/h2-11,28H,12H2,1H3,(H,24,29)(H,26,27)
InChIKey	InChI	1.06	OJFUTFNCRATZLZ-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.