Chemical Components in the PDB

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DEQ : Summary

Code

DEQ

One-letter code

X

Molecule name

DEQUALINIUM

Synonyms

DEQUADIN

Systematic names

ProgramVersionName
ACDLabs 10.04 1,1'-decane-1,10-diylbis(4-amino-2-methylquinolinium)
OpenEye OEToolkits 1.5.0 1-[10-(4-amino-2-methyl-quinolin-1-ium-1-yl)decyl]-2-methyl-quinolin-1-ium-4-amine

Formula

C30 H40 N4

Formal charge

2

Molecular weight

456.665 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 c12ccccc1c(cc([n+]2CCCCCCCCCC[n+]4c3ccccc3c(N)cc4C)C)N
SMILES CACTVS 3.341 Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]3c(C)cc(N)c4ccccc34
SMILES OpenEye OEToolkits 1.5.0 Cc1cc(c2ccccc2[n+]1CCCCCCCCCC[n+]3c(cc(c4c3cccc4)N)C)N
Canonical SMILES CACTVS 3.341 Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]3c(C)cc(N)c4ccccc34
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cc(c2ccccc2[n+]1CCCCCCCCCC[n+]3c(cc(c4c3cccc4)N)C)N

IUPAC InChI

InChI=1S/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3/p+2

IUPAC InChI key

PCSWXVJAIHCTMO-UHFFFAOYSA-P
DEQ

wwPDB Information

Atom count

74 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-08-30

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned