A1H6N

2-[[2-[2-[2-[bis(2-hydroxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]-(2-hydroxy-2-oxoethyl)amino]ethanoic acid

Created:	2024-03-26
Last modified:	2025-04-02

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1 entries where A1H6N is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	0
Bond Count	59
Aromatic Bond Count	12

2D diagram of A1H6N

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Chemical Component Summary
Name	2-[[2-[2-[2-[bis(2-hydroxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]-(2-hydroxy-2-oxoethyl)amino]ethanoic acid
Synonyms	BAPTA
Systematic Name (OpenEye OEToolkits)	2-[[2-[2-[2-[bis(2-hydroxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]-(2-hydroxy-2-oxoethyl)amino]ethanoic acid
Formula	C₂₂ H₂₄ N₂ O₁₀
Molecular Weight	476.433
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)CN(CC(O)=O)c1ccccc1OCCOc2ccccc2N(CC(O)=O)CC(O)=O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)N(CC(=O)O)CC(=O)O)OCCOc2ccccc2N(CC(=O)O)CC(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)CN(CC(O)=O)c1ccccc1OCCOc2ccccc2N(CC(O)=O)CC(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)N(CC(=O)O)CC(=O)O)OCCOc2ccccc2N(CC(=O)O)CC(=O)O
InChI	InChI	1.06	InChI=1S/C22H24N2O10/c25-19(26)11-23(12-20(27)28)15-5-1-3-7-17(15)33-9-10-34-18-8-4-2-6-16(18)24(13-21(29)30)14-22(31)32/h1-8H,9-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKey	InChI	1.06	FTEDXVNDVHYDQW-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	104751
ChEMBL	CHEMBL1590868
ChEBI	CHEBI:60888

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.