1BY

[2-(PYRIDIN-2-YLAMINO)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)

Created:	2006-08-14
Last modified:	2011-06-04

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1 entries where 1BY 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 1BY

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Chemical Component Summary
Name	[2-(PYRIDIN-2-YLAMINO)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)
Systematic Name (OpenEye OEToolkits)	[1-phosphono-2-(pyridin-2-ylamino)ethyl]phosphonic acid
Formula	C₇ H₁₂ N₂ O₆ P₂
Molecular Weight	282.128
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(O)(O)C(CNc1ncccc1)P(=O)(O)O
SMILES	CACTVS	3.341	O[P](O)(=O)C(CNc1ccccn1)[P](O)(O)=O
SMILES	OpenEye OEToolkits	1.5.0	c1ccnc(c1)NCC(P(=O)(O)O)P(=O)(O)O
Canonical SMILES	CACTVS	3.341	O[P](O)(=O)C(CNc1ccccn1)[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccnc(c1)NCC(P(=O)(O)O)P(=O)(O)O
InChI	InChI	1.03	InChI=1S/C7H12N2O6P2/c10-16(11,12)7(17(13,14)15)5-9-6-3-1-2-4-8-6/h1-4,7H,5H2,(H,8,9)(H2,10,11,12)(H2,13,14,15)
InChIKey	InChI	1.03	BHVCADPDEFLLGM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL294192
PubChem	406401
ChEMBL	CHEMBL294192

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