JD5

[({5-[4-(cyclopropyloxy)phenyl]pyridin-3-yl}amino)methanediyl]bis(phosphonic acid)

Created:	2013-03-15
Last modified:	2014-12-31

Find Related PDB Entry
3 entries where JD5 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	44
Chiral Atom Count	0
Bond Count	46
Aromatic Bond Count	12

2D diagram of JD5

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	[({5-[4-(cyclopropyloxy)phenyl]pyridin-3-yl}amino)methanediyl]bis(phosphonic acid)
Systematic Name (OpenEye OEToolkits)	[[[5-(4-cyclopropyloxyphenyl)pyridin-3-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(Nc1cc(cnc1)c3ccc(OC2CC2)cc3)P(=O)(O)O
SMILES	CACTVS	3.370	O[P](O)(=O)C(Nc1cncc(c1)c2ccc(OC3CC3)cc2)[P](O)(O)=O
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2cc(cnc2)NC(P(=O)(O)O)P(=O)(O)O)OC3CC3
Canonical SMILES	CACTVS	3.370	O[P](O)(=O)C(Nc1cncc(c1)c2ccc(OC3CC3)cc2)[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2cc(cnc2)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)17-12-7-11(8-16-9-12)10-1-3-13(4-2-10)24-14-5-6-14/h1-4,7-9,14-15,17H,5-6H2,(H2,18,19,20)(H2,21,22,23)
InChIKey	InChI	1.03	QCLQOQRSHDMFKS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2088339
PubChem	70691191
ChEMBL	CHEMBL2088339

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.