Chemical Components in the PDB

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0J0 : Summary

Code

0J0

One-letter code

X

Molecule name

(3-exo)-8,8-dimethyl-3-(4-{[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]methyl}-1H-1,2,3-triazol-1-yl)-8-azoniabicyclo[3.2.1]octane

Systematic names

ProgramVersionName
ACDLabs 12.01 (3-exo)-8,8-dimethyl-3-(4-{[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]methyl}-1H-1,2,3-triazol-1-yl)-8-azoniabicyclo[3.2.1]octane
OpenEye OEToolkits 1.7.6 4-[[1-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,2,3-triazol-4-yl]methoxy]-1-methyl-quinolin-2-one

Formula

C22 H28 N5 O2

Formal charge

1

Molecular weight

394.49 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C5N(c1ccccc1C(OCc2nnn(c2)C4CC3CCC([N+]3(C)C)C4)=C5)C
SMILES CACTVS 3.370 CN1C(=O)C=C(OCc2cn(nn2)C3C[CH]4CC[CH](C3)[N+]4(C)C)c5ccccc15
SMILES OpenEye OEToolkits 1.7.6 CN1c2ccccc2C(=CC1=O)OCc3cn(nn3)C4CC5CCC(C4)[N+]5(C)C
Canonical SMILES CACTVS 3.370 CN1C(=O)C=C(OCc2cn(nn2)C3C[C@H]4CC[C@@H](C3)[N+]4(C)C)c5ccccc15
Canonical SMILES OpenEye OEToolkits 1.7.6 CN1c2ccccc2C(=CC1=O)OCc3cn(nn3)C4C[C@H]5CC[C@@H](C4)[N+]5(C)C

IUPAC InChI

InChI=1S/C22H28N5O2/c1-25-20-7-5-4-6-19(20)21(12-22(25)28)29-14-15-13-26(24-23-15)16-10-17-8-9-18(11-16)27(17,2)3/h4-7,12-13,16-18H,8-11,14H2,1-3H3/q+1/t16-,17-,18+

IUPAC InChI key

YGBMUEMPFNRGJC-NNZMDNLPSA-N
0J0

wwPDB Information

Atom count

57 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-19

Last modified at

2012-03-16

Status

Released

Obsoleted

Not Assigned