Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

C9M : Summary

Code

C9M

One-letter code

X

Molecule name

2-methoxy-4-[(1E)-3-methoxyprop-1-en-1-yl]phenol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methoxy-4-[(1E)-3-methoxyprop-1-en-1-yl]phenol
OpenEye OEToolkits 1.7.6 2-methoxy-4-[(E)-3-methoxyprop-1-enyl]phenol

Formula

C11 H14 O3

Formal charge

0

Molecular weight

194.227 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1ccc(cc1OC)/C=C/COC
SMILES CACTVS 3.370 COCC=Cc1ccc(O)c(OC)c1
SMILES OpenEye OEToolkits 1.7.6 COCC=Cc1ccc(c(c1)OC)O
Canonical SMILES CACTVS 3.370 COC/C=C/c1ccc(O)c(OC)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 COC/C=C/c1ccc(c(c1)OC)O

IUPAC InChI

InChI=1S/C11H14O3/c1-13-7-3-4-9-5-6-10(12)11(8-9)14-2/h3-6,8,12H,7H2,1-2H3/b4-3+

IUPAC InChI key

SBENKNZHVXGNTP-ONEGZZNKSA-N
C9M

wwPDB Information

Atom count

28 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-02

Last modified at

2013-04-26

Status

Released

Obsoleted

Not Assigned