Chemical Components in the PDB

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EKJ : Summary

Code

EKJ

One-letter code

X

Molecule name

4-[(3-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(3-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium
OpenEye OEToolkits 2.0.6 ~{N}-(2-methoxyethyl)-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanamide

Formula

C23 H25 N3 O2 S

Formal charge

2

Molecular weight

407.529 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4(Cc1cc[n+](C)c2ccccc12)[n+](CC(NCCOC)=O)c3c(cccc3)s4
SMILES CACTVS 3.385 COCCNC(=O)C[n+]1c(Cc2cc[n+](C)c3ccccc23)sc4ccccc14
SMILES OpenEye OEToolkits 2.0.6 C[n+]1ccc(c2c1cccc2)Cc3[n+](c4ccccc4s3)CC(=O)NCCOC
Canonical SMILES CACTVS 3.385 COCCNC(=O)C[n+]1c(Cc2cc[n+](C)c3ccccc23)sc4ccccc14
Canonical SMILES OpenEye OEToolkits 2.0.6 C[n+]1ccc(c2c1cccc2)Cc3[n+](c4ccccc4s3)CC(=O)NCCOC

IUPAC InChI

InChI=1S/C23H24N3O2S/c1-25-13-11-17(18-7-3-4-8-19(18)25)15-23-26(16-22(27)24-12-14-28-2)20-9-5-6-10-21(20)29-23/h3-11,13H,12,14-16H2,1-2H3/q+1/p+1

IUPAC InChI key

WEFGJTSJMBBARG-UHFFFAOYSA-O
EKJ

wwPDB Information

Atom count

54 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-18

Last modified at

2018-08-03

Status

Released

Obsoleted

Not Assigned