Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

GGE : Summary

Code

GGE

One-letter code

X

Molecule name

(1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol
OpenEye OEToolkits 1.9.2 (1S,2R)-1-(3-methoxy-4-oxidanyl-phenyl)-2-(2-methoxyphenoxy)propane-1,3-diol

Formula

C17 H20 O6

Formal charge

0

Molecular weight

320.337 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(c1ccccc1OC)C(CO)C(O)c2ccc(O)c(OC)c2
SMILES CACTVS 3.385 COc1ccccc1O[CH](CO)[CH](O)c2ccc(O)c(OC)c2
SMILES OpenEye OEToolkits 1.9.2 COc1ccccc1OC(CO)C(c2ccc(c(c2)OC)O)O
Canonical SMILES CACTVS 3.385 COc1ccccc1O[C@H](CO)[C@@H](O)c2ccc(O)c(OC)c2
Canonical SMILES OpenEye OEToolkits 1.9.2 COc1ccccc1O[C@H](CO)[C@H](c2ccc(c(c2)OC)O)O

IUPAC InChI

InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3/t16-,17+/m1/s1

IUPAC InChI key

PPZSOILKWHVNNS-SJORKVTESA-N
GGE

wwPDB Information

Atom count

43 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-20

Last modified at

2016-03-04

Status

Released

Obsoleted

Not Assigned