Chemical Components in the PDB

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QI9 : Summary

Code

QI9

One-letter code

X

Molecule name

Quinine

Systematic names

ProgramVersionName
ACDLabs 12.01 (3alpha,8alpha,9R)-6'-methoxycinchonan-9-ol
OpenEye OEToolkits 1.9.2 (R)-[(1S,2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

Formula

C20 H24 N2 O2

Formal charge

0

Molecular weight

324.417 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(c4cc1c(nccc1C(O)C2N3CCC(C2)C(/C=C)C3)cc4)C
SMILES CACTVS 3.385 COc1ccc2nccc([CH](O)[CH]3C[CH]4CC[N]3C[CH]4C=C)c2c1
SMILES OpenEye OEToolkits 1.9.2 COc1ccc2c(c1)c(ccn2)C(C3CC4CCN3CC4C=C)O
Canonical SMILES CACTVS 3.385 COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)c2c1
Canonical SMILES OpenEye OEToolkits 1.9.2 COc1ccc2c(c1)c(ccn2)[C@H]([C@@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)O

IUPAC InChI

InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1

IUPAC InChI key

LOUPRKONTZGTKE-WZBLMQSHSA-N
QI9

wwPDB Information

Atom count

48 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-15

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned