Chemical Components in the PDB

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5NR : Summary

Code

5NR

One-letter code

X

Molecule name

2-[4-(phenylmethyl)piperidin-1-yl]ethanamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 2-[4-(phenylmethyl)piperidin-1-yl]ethanamine

Formula

C14 H22 N2

Formal charge

0

Molecular weight

218.338 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCCN1CCC(CC1)Cc2ccccc2
SMILES OpenEye OEToolkits 2.0.4 c1ccc(cc1)CC2CCN(CC2)CCN
Canonical SMILES CACTVS 3.385 NCCN1CCC(CC1)Cc2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.4 c1ccc(cc1)CC2CCN(CC2)CCN

IUPAC InChI

InChI=1S/C14H22N2/c15-8-11-16-9-6-14(7-10-16)12-13-4-2-1-3-5-13/h1-5,14H,6-12,15H2

IUPAC InChI key

PCNDXYHWLSHXMV-UHFFFAOYSA-N
5NR

wwPDB Information

Atom count

38 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-28

Last modified at

2016-01-29

Status

Released

Obsoleted

Not Assigned