Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

N7I : Summary

Code

N7I

One-letter code

X

Molecule name

4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol

Synonyms

Coniferyl alcohol

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol
OpenEye OEToolkits 1.7.0 4-[(E)-3-hydroxyprop-1-enyl]-2-methoxy-phenol

Formula

C10 H12 O3

Formal charge

0

Molecular weight

180.2 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1ccc(cc1OC)/C=C/CO
SMILES CACTVS 3.370 COc1cc(C=CCO)ccc1O
SMILES OpenEye OEToolkits 1.7.0 COc1cc(ccc1O)C=CCO
Canonical SMILES CACTVS 3.370 COc1cc(\C=C\CO)ccc1O
Canonical SMILES OpenEye OEToolkits 1.7.0 COc1cc(ccc1O)/C=C/CO

IUPAC InChI

InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+

IUPAC InChI key

JMFRWRFFLBVWSI-NSCUHMNNSA-N
N7I

wwPDB Information

Atom count

25 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-06-02

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned