Chemical Components in the PDB

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LWQ : Summary

Code

LWQ

One-letter code

X

Molecule name

~{N}2,~{N}6-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}2,~{N}6-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide

Formula

C27 H23 N5 O2

Formal charge

2

Molecular weight

449.504 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[n+]1cc(NC(=O)c2cccc(n2)C(=O)Nc3cc4ccccc4[n+](C)c3)cc5ccccc15
SMILES OpenEye OEToolkits 2.0.7 C[n+]1cc(cc2c1cccc2)NC(=O)c3cccc(n3)C(=O)Nc4cc5ccccc5[n+](c4)C
Canonical SMILES CACTVS 3.385 C[n+]1cc(NC(=O)c2cccc(n2)C(=O)Nc3cc4ccccc4[n+](C)c3)cc5ccccc15
Canonical SMILES OpenEye OEToolkits 2.0.7 C[n+]1cc(cc2c1cccc2)NC(=O)c3cccc(n3)C(=O)Nc4cc5ccccc5[n+](c4)C

IUPAC InChI

InChI=1S/C27H21N5O2/c1-31-16-20(14-18-8-3-5-12-24(18)31)28-26(33)22-10-7-11-23(30-22)27(34)29-21-15-19-9-4-6-13-25(19)32(2)17-21/h3-17H,1-2H3/p+2

IUPAC InChI key

KPOOEJJPTYXNTN-UHFFFAOYSA-P
LWQ

wwPDB Information

Atom count

57 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-24

Last modified at

2019-12-06

Status

Released

Obsoleted

Not Assigned