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NCQ : Summary

Code

NCQ

One-letter code

X

Molecule name

3,6-Bis[3-(azepan-1-yl)propionamido]acridine

Synonyms

N,N'-acridine-3,6-diylbis(3-azepan-1-ylpropanamide)

Systematic names

ProgramVersionName
ACDLabs 10.04 N,N'-acridine-3,6-diylbis(3-azepan-1-ylpropanamide)
OpenEye OEToolkits 1.5.0 3-(azepan-1-yl)-N-[6-[3-(azepan-1-yl)propanoylamino]acridin-3-yl]propanamide

Formula

C31 H41 N5 O2

Formal charge

0

Molecular weight

515.69 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc3cc2nc1cc(ccc1cc2cc3)NC(=O)CCN4CCCCCC4)CCN5CCCCCC5
SMILES CACTVS 3.341 O=C(CCN1CCCCCC1)Nc2ccc3cc4ccc(NC(=O)CCN5CCCCCC5)cc4nc3c2
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc2c1cc3ccc(cc3n2)NC(=O)CCN4CCCCCC4)NC(=O)CCN5CCCCCC5
Canonical SMILES CACTVS 3.341 O=C(CCN1CCCCCC1)Nc2ccc3cc4ccc(NC(=O)CCN5CCCCCC5)cc4nc3c2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc2c1cc3ccc(cc3n2)NC(=O)CCN4CCCCCC4)NC(=O)CCN5CCCCCC5

IUPAC InChI

InChI=1S/C31H41N5O2/c37-30(13-19-35-15-5-1-2-6-16-35)32-26-11-9-24-21-25-10-12-27(23-29(25)34-28(24)22-26)33-31(38)14-20-36-17-7-3-4-8-18-36/h9-12,21-23H,1-8,13-20H2,(H,32,37)(H,33,38)

IUPAC InChI key

MSWYQCALXGGGBX-UHFFFAOYSA-N
NCQ

wwPDB Information

Atom count

79 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2008-10-13

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned