Y03

(2-{2-[(3,5-dichlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid

Created:	2012-02-02
Last modified:	2013-07-31

Find Related PDB Entry
1 entries where Y03 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	36
Aromatic Bond Count	12

2D diagram of Y03

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2-{2-[(3,5-dichlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid
Systematic Name (OpenEye OEToolkits)	[2-[2-[[3,5-bis(chloranyl)phenyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid
Formula	C₁₄ H₁₂ Cl₂ N O₅ P
Molecular Weight	376.129
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc2cc(NC(=O)COc1ccccc1P(=O)(O)O)cc(Cl)c2
SMILES	CACTVS	3.370	O[P](O)(=O)c1ccccc1OCC(=O)Nc2cc(Cl)cc(Cl)c2
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)OCC(=O)Nc2cc(cc(c2)Cl)Cl)P(=O)(O)O
Canonical SMILES	CACTVS	3.370	O[P](O)(=O)c1ccccc1OCC(=O)Nc2cc(Cl)cc(Cl)c2
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)OCC(=O)Nc2cc(cc(c2)Cl)Cl)P(=O)(O)O
InChI	InChI	1.03	InChI=1S/C14H12Cl2NO5P/c15-9-5-10(16)7-11(6-9)17-14(18)8-22-12-3-1-2-4-13(12)23(19,20)21/h1-7H,8H2,(H,17,18)(H2,19,20,21)
InChIKey	InChI	1.03	CPVQZZLNMCVTEO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	17589905

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.