Chemical Components in the PDB

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REV : Summary

Code

REV

One-letter code

X

Molecule name

2,3-dimethoxy-5-[(1S)-1-phenylpropyl]benzene-1,4-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 2,3-dimethoxy-5-[(1S)-1-phenylpropyl]benzene-1,4-diol
OpenEye OEToolkits 1.9.2 2,3-dimethoxy-5-[(1S)-1-phenylpropyl]benzene-1,4-diol

Formula

C17 H20 O4

Formal charge

0

Molecular weight

288.338 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(c1c(O)c(cc(O)c1OC)C(c2ccccc2)CC)C
SMILES CACTVS 3.385 CC[CH](c1ccccc1)c2cc(O)c(OC)c(OC)c2O
SMILES OpenEye OEToolkits 1.9.2 CCC(c1ccccc1)c2cc(c(c(c2O)OC)OC)O
Canonical SMILES CACTVS 3.385 CC[C@@H](c1ccccc1)c2cc(O)c(OC)c(OC)c2O
Canonical SMILES OpenEye OEToolkits 1.9.2 CC[C@@H](c1ccccc1)c2cc(c(c(c2O)OC)OC)O

IUPAC InChI

InChI=1S/C17H20O4/c1-4-12(11-8-6-5-7-9-11)13-10-14(18)16(20-2)17(21-3)15(13)19/h5-10,12,18-19H,4H2,1-3H3/t12-/m0/s1

IUPAC InChI key

PIKYYJHZIWYFFE-LBPRGKRZSA-N
REV

wwPDB Information

Atom count

41 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-04-25

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned