YS1

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

Created:	2014-03-31
Last modified:	2015-04-15

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1 entries where YS1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	0
Bond Count	46
Aromatic Bond Count	12

2D diagram of YS1

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Chemical Component Summary
Name	[({4-[4-(cyclopropyloxy)phenyl]pyridin-2-yl}amino)methanediyl]bis(phosphonic acid)
Systematic Name (OpenEye OEToolkits)	[[[4-(4-cyclopropyloxyphenyl)pyridin-2-yl]amino]-phosphono-methyl]phosphonic acid
Formula	C₁₅ H₁₈ N₂ O₇ P₂
Molecular Weight	400.26
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)C(Nc1nccc(c1)c3ccc(OC2CC2)cc3)P(=O)(O)O
SMILES	CACTVS	3.385	O[P](O)(=O)C(Nc1cc(ccn1)c2ccc(OC3CC3)cc2)[P](O)(O)=O
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2ccnc(c2)NC(P(=O)(O)O)P(=O)(O)O)OC3CC3
Canonical SMILES	CACTVS	3.385	O[P](O)(=O)C(Nc1cc(ccn1)c2ccc(OC3CC3)cc2)[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2ccnc(c2)NC(P(=O)(O)O)P(=O)(O)O)OC3CC3
InChI	InChI	1.03	InChI=1S/C15H18N2O7P2/c18-25(19,20)15(26(21,22)23)17-14-9-11(7-8-16-14)10-1-3-12(4-2-10)24-13-5-6-13/h1-4,7-9,13,15H,5-6H2,(H,16,17)(H2,18,19,20)(H2,21,22,23)
InChIKey	InChI	1.03	MYPRZOLXSMRMEV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2088336
PubChem	70687003
ChEMBL	CHEMBL2088336

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.