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Summary Geometry Related PDB entries

BWJ

Summary

Name:	{[(3,5-dichlorophenyl)amino]methylene}bis(phosphonic acid)
Formula:	C7 H9 Cl2 N O6 P2
Formal charge:	0
Formula weight:	336.003 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{[(3,5-dichlorophenyl)amino]methylene}bis(phosphonic acid)
OpenEye OEToolkits	2.0.6	[[[3,5-bis(chloranyl)phenyl]amino]-phosphono-methyl]phosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(Cl)cc(NC(P(O)(O)=O)P(O)(=O)O)cc1Cl
InChI	InChI	1.03	InChI=1S/C7H9Cl2NO6P2/c8-4-1-5(9)3-6(2-4)10-7(17(11,12)13)18(14,15)16/h1-3,7,10H,(H2,11,12,13)(H2,14,15,16)
InChIKey	InChI	1.03	ALPQLQJFTUXTFT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O[P](O)(=O)C(Nc1cc(Cl)cc(Cl)c1)[P](O)(O)=O
SMILES	CACTVS	3.385	O[P](O)(=O)C(Nc1cc(Cl)cc(Cl)c1)[P](O)(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1c(cc(cc1Cl)Cl)NC(P(=O)(O)O)P(=O)(O)O
SMILES	OpenEye OEToolkits	2.0.6	c1c(cc(cc1Cl)Cl)NC(P(=O)(O)O)P(=O)(O)O

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