3YQ

{[(3-methylpyridin-2-yl)amino]methanediyl}bis(phosphonic acid)

Created:	2014-12-11
Last modified:	2015-04-15

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1 entries where 3YQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	29
Chiral Atom Count	0
Bond Count	29
Aromatic Bond Count	6

2D diagram of 3YQ

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Chemical Component Summary
Name	{[(3-methylpyridin-2-yl)amino]methanediyl}bis(phosphonic acid)
Systematic Name (OpenEye OEToolkits)	[[(3-methylpyridin-2-yl)amino]-phosphono-methyl]phosphonic acid
Formula	C₇ H₁₂ N₂ O₆ P₂
Molecular Weight	282.128
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)C(Nc1ncccc1C)P(=O)(O)O
SMILES	CACTVS	3.385	Cc1cccnc1NC([P](O)(O)=O)[P](O)(O)=O
SMILES	OpenEye OEToolkits	1.7.6	Cc1cccnc1NC(P(=O)(O)O)P(=O)(O)O
Canonical SMILES	CACTVS	3.385	Cc1cccnc1NC([P](O)(O)=O)[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1cccnc1NC(P(=O)(O)O)P(=O)(O)O
InChI	InChI	1.03	InChI=1S/C7H12N2O6P2/c1-5-3-2-4-8-6(5)9-7(16(10,11)12)17(13,14)15/h2-4,7H,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)
InChIKey	InChI	1.03	NAIJOBGUXRHQJW-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL55140
PubChem	5276531
ChEMBL	CHEMBL55140

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