Chemical Components in the PDB

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11X : Summary

Code

11X

One-letter code

X

Molecule name

N-(pyridin-3-ylmethyl)aniline

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(pyridin-3-ylmethyl)aniline
OpenEye OEToolkits 1.5.0 N-(pyridin-3-ylmethyl)aniline

Formula

C12 H12 N2

Formal charge

0

Molecular weight

184.237 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1cccc(c1)CNc2ccccc2
SMILES CACTVS 3.341 C(Nc1ccccc1)c2cccnc2
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)NCc2cccnc2
Canonical SMILES CACTVS 3.341 C(Nc1ccccc1)c2cccnc2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)NCc2cccnc2

IUPAC InChI

InChI=1S/C12H12N2/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11/h1-9,14H,10H2

IUPAC InChI key

BJXLHKJBRORJJJ-UHFFFAOYSA-N
11X

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-09-18

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned