Chemical Components in the PDB

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QUN : Summary

Code

QUN

One-letter code

X

Molecule name

QUINACRINE

Synonyms

6-CHLORO-9-[[4-(DIETHYLAMINO)-1-METHYLBUTYL]AMINO]-2-METHOXYACRIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (4R)-N~4~-(6-chloro-2-methoxyacridin-9-yl)-N~1~,N~1~-diethylpentane-1,4-diamine
OpenEye OEToolkits 1.5.0 (4R)-N'-(6-chloro-2-methoxy-acridin-9-yl)-N,N-diethyl-pentane-1,4-diamine

Formula

C23 H30 Cl N3 O

Formal charge

0

Molecular weight

399.957 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc2ccc1c(c3c(nc1c2)ccc(OC)c3)NC(C)CCCN(CC)CC
SMILES CACTVS 3.341 CCN(CC)CCC[CH](C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13
SMILES OpenEye OEToolkits 1.5.0 CCN(CC)CCCC(C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl
Canonical SMILES CACTVS 3.341 CCN(CC)CCC[C@@H](C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13
Canonical SMILES OpenEye OEToolkits 1.5.0 CCN(CC)CCC[C@@H](C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl

IUPAC InChI

InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/t16-/m1/s1

IUPAC InChI key

GPKJTRJOBQGKQK-MRXNPFEDSA-N
QUN

wwPDB Information

Atom count

58 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-08-17

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned