Chemical Components in the PDB

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8KL : Summary

Code

8KL

One-letter code

X

Molecule name

9-O-3'-quinolinium propylberberine

Systematic names

Not Assigned

Formula

C31 H28 N2 O4

Formal charge

2

Molecular weight

492.565 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OCCC[n+]6cccc7ccccc67
SMILES OpenEye OEToolkits 2.0.6 COc1ccc2cc-3[n+](cc2c1OCCC[n+]4cccc5c4cccc5)CCc6c3cc7c(c6)OCO7
Canonical SMILES CACTVS 3.385 COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OCCC[n+]6cccc7ccccc67
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc2cc-3[n+](cc2c1OCCC[n+]4cccc5c4cccc5)CCc6c3cc7c(c6)OCO7

IUPAC InChI

InChI=1S/C31H28N2O4/c1-34-28-10-9-22-16-27-24-18-30-29(36-20-37-30)17-23(24)11-14-33(27)19-25(22)31(28)35-15-5-13-32-12-4-7-21-6-2-3-8-26(21)32/h2-4,6-10,12,16-19H,5,11,13-15,20H2,1H3/q+2

IUPAC InChI key

NCXCLFQYKFLSTH-UHFFFAOYSA-N
8KL

wwPDB Information

Atom count

65 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-26

Last modified at

2018-01-19

Status

Released

Obsoleted

Not Assigned