Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

MSR : Summary

Code

MSR

One-letter code

X

Molecule name

4-(1H-IMIDAZOL-1-YL)PHENOL

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(1H-imidazol-1-yl)phenol
OpenEye OEToolkits 1.5.0 4-imidazol-1-ylphenol

Formula

C9 H8 N2 O

Formal charge

0

Molecular weight

160.173 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2ccn(c1ccc(O)cc1)c2
SMILES CACTVS 3.341 Oc1ccc(cc1)n2ccnc2
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1n2ccnc2)O
Canonical SMILES CACTVS 3.341 Oc1ccc(cc1)n2ccnc2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1n2ccnc2)O

IUPAC InChI

InChI=1S/C9H8N2O/c12-9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7,12H

IUPAC InChI key

CYKCUAPYWQDIKR-UHFFFAOYSA-N
MSR

wwPDB Information

Atom count

20 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-02-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned