Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

LJL : Summary

Code

LJL

One-letter code

X

Molecule name

(1R,2S)-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{R},2~{S})-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol

Formula

C17 H20 O6

Formal charge

0

Molecular weight

320.337 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(ccc1O)[CH](O)[CH](CO)c2ccc(O)c(OC)c2
SMILES OpenEye OEToolkits 2.0.7 COc1cc(ccc1O)C(CO)C(c2ccc(c(c2)OC)O)O
Canonical SMILES CACTVS 3.385 COc1cc(ccc1O)[C@H](O)[C@H](CO)c2ccc(O)c(OC)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc(ccc1O)[C@@H](CO)[C@H](c2ccc(c(c2)OC)O)O

IUPAC InChI

InChI=1S/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3/t12-,17+/m1/s1

IUPAC InChI key

DFUOJBWSSSODTR-PXAZEXFGSA-N
LJL

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

2022-07-05

Last modified at

2023-01-27

Status

Released

Obsoleted

Not Assigned