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Summary Geometry Related PDB entries

6J8

Summary

Name:	[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(4-methoxyphenyl)pentyl]phosphonic acid
Formula:	C15 H24 N O6 P
Formal charge:	0
Formula weight:	345.328 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(4-methoxyphenyl)pentyl]phosphonic acid
OpenEye OEToolkits	2.0.4	[(2~{R})-5-(4-methoxyphenyl)-2-[2-[methyl(oxidanyl)amino]-2-oxidanylidene-ethyl]pentyl]phosphonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(C(CC(=O)N(C)O)CCCc1ccc(OC)cc1)P(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
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(CCC[C@H](CC(=O)N(C)O)C[P](O)(O)=O)cc1
SMILES	CACTVS	3.385	COc1ccc(CCC[CH](CC(=O)N(C)O)C[P](O)(O)=O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CN(C(=O)C[C@@H](CCCc1ccc(cc1)OC)CP(=O)(O)O)O
SMILES	OpenEye OEToolkits	2.0.4	CN(C(=O)CC(CCCc1ccc(cc1)OC)CP(=O)(O)O)O

220113

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