Chemical Components in the PDB

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VR6 : Summary

Code

VR6

One-letter code

X

Molecule name

N-[(furan-2-yl)methyl]-2-[(pyridin-2-yl)oxy]ethan-1-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(furan-2-yl)methyl]-2-[(pyridin-2-yl)oxy]ethan-1-amine
OpenEye OEToolkits 2.0.7 ~{N}-(furan-2-ylmethyl)-2-pyridin-2-yloxy-ethanamine

Formula

C12 H14 N2 O2

Formal charge

0

Molecular weight

218.252 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CNCc1ccco1)Oc1ccccn1
SMILES CACTVS 3.385 C(COc1ccccn1)NCc2occc2
SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)OCCNCc2ccco2
Canonical SMILES CACTVS 3.385 C(COc1ccccn1)NCc2occc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)OCCNCc2ccco2

IUPAC InChI

InChI=1S/C12H14N2O2/c1-2-6-14-12(5-1)16-9-7-13-10-11-4-3-8-15-11/h1-6,8,13H,7,9-10H2

IUPAC InChI key

RMGIKRSEGHAEEZ-UHFFFAOYSA-N
VR6

wwPDB Information

Atom count

30 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned