6JB

[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(3-methoxyphenyl)pentyl]phosphonic acid

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

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1 entries where 6JB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	1
Bond Count	47
Aromatic Bond Count	6

2D diagram of 6JB

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Chemical Component Summary
Name	[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(3-methoxyphenyl)pentyl]phosphonic acid
Systematic Name (OpenEye OEToolkits)	[(2~{R})-5-(3-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(P(O)(=O)O)C(CC(=O)N(C)O)CCCc1cc(OC)ccc1
SMILES	CACTVS	3.385	COc1cccc(CCC[CH](CC(=O)N(C)O)C[P](O)(O)=O)c1
SMILES	OpenEye OEToolkits	2.0.4	CN(C(=O)CC(CCCc1cccc(c1)OC)CP(=O)(O)O)O
Canonical SMILES	CACTVS	3.385	COc1cccc(CCC[C@H](CC(=O)N(C)O)C[P](O)(O)=O)c1
Canonical SMILES	OpenEye OEToolkits	2.0.4	CN(C(=O)C[C@@H](CCCc1cccc(c1)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)7-3-5-12-6-4-8-14(9-12)22-2/h4,6,8-9,13,18H,3,5,7,10-11H2,1-2H3,(H2,19,20,21)/t13-/m1/s1
InChIKey	InChI	1.03	OCDQDBAFBVPPGL-CYBMUJFWSA-N

Related Resource References

Resource Name	Reference
PubChem	121493977

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