YS4

[({4-[4-(propan-2-yloxy)phenyl]pyridin-2-yl}amino)methanediyl]bis(phosphonic acid)

Created:	2012-01-30
Last modified:	2012-01-30

Find Related PDB Entry
5 entries where YS4 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	46
Chiral Atom Count	0
Bond Count	47
Aromatic Bond Count	12

2D diagram of YS4

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	[({4-[4-(propan-2-yloxy)phenyl]pyridin-2-yl}amino)methanediyl]bis(phosphonic acid)
Systematic Name (OpenEye OEToolkits)	[phosphono-[[4-(4-propan-2-yloxyphenyl)pyridin-2-yl]amino]methyl]phosphonic acid
Formula	C₁₅ H₂₀ N₂ O₇ P₂
Molecular Weight	402.276
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)C(Nc1nccc(c1)c2ccc(OC(C)C)cc2)P(=O)(O)O
SMILES	CACTVS	3.370	CC(C)Oc1ccc(cc1)c2ccnc(NC([P](O)(O)=O)[P](O)(O)=O)c2
SMILES	OpenEye OEToolkits	1.7.6	CC(C)Oc1ccc(cc1)c2ccnc(c2)NC(P(=O)(O)O)P(=O)(O)O
Canonical SMILES	CACTVS	3.370	CC(C)Oc1ccc(cc1)c2ccnc(NC([P](O)(O)=O)[P](O)(O)=O)c2
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)Oc1ccc(cc1)c2ccnc(c2)NC(P(=O)(O)O)P(=O)(O)O
InChI	InChI	1.03	InChI=1S/C15H20N2O7P2/c1-10(2)24-13-5-3-11(4-6-13)12-7-8-16-14(9-12)17-15(25(18,19)20)26(21,22)23/h3-10,15H,1-2H3,(H,16,17)(H2,18,19,20)(H2,21,22,23)
InChIKey	InChI	1.03	DTXBFSJBRGLOHO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2048241
PubChem	54674305
ChEMBL	CHEMBL2048241

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.