Chemical Components in the PDB

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231 : Summary

Code

231

One-letter code

X

Molecule name

4-PHENYL-1H-IMIDAZOLE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-phenyl-1H-imidazole
OpenEye OEToolkits 1.5.0 4-phenyl-1H-imidazole

Formula

C9 H8 N2

Formal charge

0

Molecular weight

144.173 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c(c1ccccc1)cnc2
SMILES CACTVS 3.341 [nH]1cnc(c1)c2ccccc2
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2c[nH]cn2
Canonical SMILES CACTVS 3.341 [nH]1cnc(c1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2c[nH]cn2

IUPAC InChI

InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)

IUPAC InChI key

XHLKOHSAWQPOFO-UHFFFAOYSA-N
231

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-05-03

Last modified at

2017-03-10

Status

Released

Obsoleted

Not Assigned