Chemical Components in the PDB

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QOJ : Summary

Code

QOJ

One-letter code

X

Molecule name

4,4'-(decane-1,10-diyl)bis(9-amino-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium)

Systematic names

ProgramVersionName
ACDLabs 12.01 4,4'-(decane-1,10-diyl)bis(9-amino-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium)
OpenEye OEToolkits 2.0.7 4-[10-(9-azanyl-2,3-dihydro-1~{H}-cyclopenta[b]quinolin-4-ium-4-yl)decyl]-2,3-dihydro-1~{H}-cyclopenta[b]quinolin-4-ium-9-amine

Formula

C34 H44 N4

Formal charge

2

Molecular weight

508.74 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Nc1c2ccccc2[n+](CCCCCCCCCC[n+]2c3ccccc3c(N)c3CCCc23)c2CCCc12
SMILES CACTVS 3.385 Nc1c2CCCc2[n+](CCCCCCCCCC[n+]3c4CCCc4c(N)c5ccccc35)c6ccccc16
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c3c([n+]2CCCCCCCCCC[n+]4c5ccccc5c(c6c4CCC6)N)CCC3)N
Canonical SMILES CACTVS 3.385 Nc1c2CCCc2[n+](CCCCCCCCCC[n+]3c4CCCc4c(N)c5ccccc35)c6ccccc16
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c3c([n+]2CCCCCCCCCC[n+]4c5ccccc5c(c6c4CCC6)N)CCC3)N

IUPAC InChI

InChI=1S/C34H42N4/c35-33-25-15-7-9-19-29(25)37(31-21-13-17-27(31)33)23-11-5-3-1-2-4-6-12-24-38-30-20-10-8-16-26(30)34(36)28-18-14-22-32(28)38/h7-10,15-16,19-20,35-36H,1-6,11-14,17-18,21-24H2/p+2

IUPAC InChI key

MEFIQYBUDHNVHT-UHFFFAOYSA-P
QOJ

wwPDB Information

Atom count

82 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-03

Last modified at

2024-05-08

Status

Released

Obsoleted

Not Assigned