Chemical Components in the PDB

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GLE : Summary

Code

GLE

One-letter code

X

Molecule name

1-DECYL-3-TRIFLUORO ETHYL-SN-GLYCERO-2-PHOSPHOMETHANOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S)-2-(decyloxy)-1-[(2,2,2-trifluoroethoxy)methyl]ethyl methyl hydrogen (S)-phosphate
OpenEye OEToolkits 1.5.0 [1-decoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] methyl hydrogen phosphate

Formula

C16 H32 F3 O6 P

Formal charge

0

Molecular weight

408.391 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(F)COCC(OP(=O)(OC)O)COCCCCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCCCOC[CH](COCC(F)(F)F)O[P](O)(=O)OC
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCOCC(COCC(F)(F)F)OP(=O)(O)OC
Canonical SMILES CACTVS 3.341 CCCCCCCCCCOC[C@@H](COCC(F)(F)F)O[P@](O)(=O)OC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCOCC(COCC(F)(F)F)O[P@@](=O)(O)OC

IUPAC InChI

InChI=1S/C16H32F3O6P/c1-3-4-5-6-7-8-9-10-11-23-12-15(25-26(20,21)22-2)13-24-14-16(17,18)19/h15H,3-14H2,1-2H3,(H,20,21)/t15-/m0/s1

IUPAC InChI key

YBCDZAGHRGXDRX-HNNXBMFYSA-N
GLE

wwPDB Information

Atom count

58 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned