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2QG : Summary

Code

2QG

One-letter code

X

Molecule name

2-[6-(4-chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[6-(4-chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine
OpenEye OEToolkits 1.7.6 2-[6-(4-chloranylphenoxy)hexyl]-1-cyano-3-pyridin-4-yl-guanidine

Formula

C19 H22 Cl N5 O

Formal charge

0

Molecular weight

371.864 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc2ccc(OCCCCCC/N=C(\NC#N)Nc1ccncc1)cc2
SMILES CACTVS 3.385 Clc1ccc(OCCCCCCN=C(NC#N)Nc2ccncc2)cc1
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1OCCCCCCN=C(NC#N)Nc2ccncc2)Cl
Canonical SMILES CACTVS 3.385 Clc1ccc(OCCCCCCN=C(NC#N)Nc2ccncc2)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1OCCCCCC/N=C(\NC#N)/Nc2ccncc2)Cl

IUPAC InChI

InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)

IUPAC InChI key

BOIPLTNGIAPDBY-UHFFFAOYSA-N
2QG

wwPDB Information

Atom count

48 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-08

Last modified at

2014-06-13

Status

Released

Obsoleted

Not Assigned