Chemical Components in the PDB

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QKQ : Summary

Code

QKQ

One-letter code

X

Molecule name

~{N}-(3-imidazol-1-ylpropyl)-8-(4-methoxyphenyl)-1,6-naphthyridine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-(3-imidazol-1-ylpropyl)-8-(4-methoxyphenyl)-1,6-naphthyridine-2-carboxamide

Formula

C22 H21 N5 O2

Formal charge

0

Molecular weight

387.434 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)c2cncc3ccc(nc23)C(=O)NCCCn4ccnc4
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)c2cncc3c2nc(cc3)C(=O)NCCCn4ccnc4
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)c2cncc3ccc(nc23)C(=O)NCCCn4ccnc4
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)c2cncc3c2nc(cc3)C(=O)NCCCn4ccnc4

IUPAC InChI

InChI=1S/C22H21N5O2/c1-29-18-6-3-16(4-7-18)19-14-24-13-17-5-8-20(26-21(17)19)22(28)25-9-2-11-27-12-10-23-15-27/h3-8,10,12-15H,2,9,11H2,1H3,(H,25,28)

IUPAC InChI key

HZXZTAAZILWOMG-UHFFFAOYSA-N
QKQ

wwPDB Information

Atom count

50 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-22

Last modified at

2020-11-13

Status

Released

Obsoleted

Not Assigned