Chemical Components in the PDB

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3QO : Summary

Code

3QO

One-letter code

X

Molecule name

4-benzylpyridine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-benzylpyridine
OpenEye OEToolkits 1.7.0 4-(phenylmethyl)pyridine

Formula

C12 H11 N

Formal charge

0

Molecular weight

169.222 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1ccc(cc1)Cc2ccccc2
SMILES CACTVS 3.370 C(c1ccccc1)c2ccncc2
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)Cc2ccncc2
Canonical SMILES CACTVS 3.370 C(c1ccccc1)c2ccncc2
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)Cc2ccncc2

IUPAC InChI

InChI=1S/C12H11N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-9H,10H2

IUPAC InChI key

DBOLXXRVIFGDTI-UHFFFAOYSA-N
3QO

wwPDB Information

Atom count

24 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-16

Last modified at

2011-09-09

Status

Released

Obsoleted

Not Assigned