Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

TO2 : Summary

Code

TO2

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol
OpenEye OEToolkits 1.7.2 (1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol

Formula

C18 H22 O6

Formal charge

0

Molecular weight

334.364 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(c1ccc(cc1OC)C(O)C(Oc2ccccc2OC)CO)C
SMILES CACTVS 3.370 COc1ccccc1O[CH](CO)[CH](O)c2ccc(OC)c(OC)c2
SMILES OpenEye OEToolkits 1.7.2 COc1ccccc1OC(CO)C(c2ccc(c(c2)OC)OC)O
Canonical SMILES CACTVS 3.370 COc1ccccc1O[C@@H](CO)[C@H](O)c2ccc(OC)c(OC)c2
Canonical SMILES OpenEye OEToolkits 1.7.2 COc1ccccc1O[C@@H](CO)[C@@H](c2ccc(c(c2)OC)OC)O

IUPAC InChI

InChI=1S/C18H22O6/c1-21-13-6-4-5-7-15(13)24-17(11-19)18(20)12-8-9-14(22-2)16(10-12)23-3/h4-10,17-20H,11H2,1-3H3/t17-,18+/m0/s1

IUPAC InChI key

IEWUCQVFAWBYOC-ZWKOTPCHSA-N
TO2

wwPDB Information

Atom count

46 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-08-04

Last modified at

2012-09-07

Status

Released

Obsoleted

Not Assigned