6J8

[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(4-methoxyphenyl)pentyl]phosphonic acid

Created:	2016-04-14
Last modified:	2016-08-23

Find Related PDB Entry
1 entries where 6J8 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	47
Chiral Atom Count	1
Bond Count	47
Aromatic Bond Count	6

2D diagram of 6J8

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(4-methoxyphenyl)pentyl]phosphonic acid
Systematic Name (OpenEye OEToolkits)	[(2~{R})-5-(4-methoxyphenyl)-2-[2-[methyl(oxidanyl)amino]-2-oxidanylidene-ethyl]pentyl]phosphonic acid
Formula	C₁₅ H₂₄ N O₆ P
Molecular Weight	345.328
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(C(CC(=O)N(C)O)CCCc1ccc(OC)cc1)P(O)(O)=O
SMILES	CACTVS	3.385	COc1ccc(CCC[CH](CC(=O)N(C)O)C[P](O)(O)=O)cc1
SMILES	OpenEye OEToolkits	2.0.4	CN(C(=O)CC(CCCc1ccc(cc1)OC)CP(=O)(O)O)O
Canonical SMILES	CACTVS	3.385	COc1ccc(CCC[C@H](CC(=O)N(C)O)C[P](O)(O)=O)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.4	CN(C(=O)C[C@@H](CCCc1ccc(cc1)OC)CP(=O)(O)O)O
InChI	InChI	1.03	InChI=1S/C15H24NO6P/c1-16(18)15(17)10-13(11-23(19,20)21)5-3-4-12-6-8-14(22-2)9-7-12/h6-9,13,18H,3-5,10-11H2,1-2H3,(H2,19,20,21)/t13-/m1/s1
InChIKey	InChI	1.03	QEUMCKOMQCGMBO-CYBMUJFWSA-N

Related Resource References

Resource Name	Reference
PubChem	121493976

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.