Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

6OE : Summary

Code

6OE

One-letter code

X

Molecule name

(2S)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexanoyloxy)propyl hexanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexanoyloxy)propyl hexanoate
OpenEye OEToolkits 2.0.4 [(2~{S})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-hexanoyloxy-propyl] hexanoate

Formula

C17 H34 N O8 P

Formal charge

0

Molecular weight

411.428 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NCCOP(=O)(O)OCC(COC(CCCCC)=O)OC(CCCCC)=O
SMILES CACTVS 3.385 CCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCC
SMILES OpenEye OEToolkits 2.0.4 CCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCC
Canonical SMILES CACTVS 3.385 CCCCCC(=O)OC[C@@H](CO[P](O)(=O)OCCN)OC(=O)CCCCC
Canonical SMILES OpenEye OEToolkits 2.0.4 CCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCC

IUPAC InChI

InChI=1S/C17H34NO8P/c1-3-5-7-9-16(19)23-13-15(26-17(20)10-8-6-4-2)14-25-27(21,22)24-12-11-18/h15H,3-14,18H2,1-2H3,(H,21,22)/t15-/m0/s1

IUPAC InChI key

PELYUHWUVHDSSU-HNNXBMFYSA-N
6OE

wwPDB Information

Atom count

61 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-12

Last modified at

2016-05-20

Status

Released

Obsoleted

Not Assigned