BHR

2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2,3-dihydroxyphenyl)methyl]amino]ethanoic acid

Created:	2010-05-26
Last modified:	2011-06-04

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2 entries where BHR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	54
Aromatic Bond Count	12

2D diagram of BHR

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Chemical Component Summary
Name	2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2,3-dihydroxyphenyl)methyl]amino]ethanoic acid
Systematic Name (OpenEye OEToolkits)	2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2,3-dihydroxyphenyl)methyl]amino]ethanoic acid
Formula	C₂₀ H₂₄ N₂ O₇
Molecular Weight	404.414
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CN(Cc1cccc(O)c1O)CCN(Cc2ccccc2O)CC(=O)O
SMILES	CACTVS	3.370	OC(=O)CN(CCN(CC(O)=O)Cc1cccc(O)c1O)Cc2ccccc2O
SMILES	OpenEye OEToolkits	1.7.0	c1ccc(c(c1)CN(CCN(Cc2cccc(c2O)O)CC(=O)O)CC(=O)O)O
Canonical SMILES	CACTVS	3.370	OC(=O)CN(CCN(CC(O)=O)Cc1cccc(O)c1O)Cc2ccccc2O
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1ccc(c(c1)C[N@@](CC[N@](Cc2cccc(c2O)O)CC(=O)O)CC(=O)O)O
InChI	InChI	1.03	InChI=1S/C20H24N2O7/c23-16-6-2-1-4-14(16)10-21(12-18(25)26)8-9-22(13-19(27)28)11-15-5-3-7-17(24)20(15)29/h1-7,23-24,29H,8-13H2,(H,25,26)(H,27,28)
InChIKey	InChI	1.03	PIRBWSIWJQHRSO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	46891678

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