Chemical Components in the PDB

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JOA : Summary

Code

JOA

One-letter code

X

Molecule name

(1R,4R,5R,6R)-4,6-dimethoxy-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonane

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,4R,5R,6R)-4,6-dimethoxy-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonane
OpenEye OEToolkits 2.0.6 (1~{R},4~{R},5~{R},6~{R})-4,6-dimethoxy-2-methylsulfonyl-2-azabicyclo[3.3.1]nonane

Formula

C11 H21 N O4 S

Formal charge

0

Molecular weight

263.354 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1C(C2C(OC)CCC(N1S(C)(=O)=O)C2)OC
SMILES CACTVS 3.385 CO[CH]1CC[CH]2C[CH]1[CH](CN2[S](C)(=O)=O)OC
SMILES OpenEye OEToolkits 2.0.6 COC1CCC2CC1C(CN2S(=O)(=O)C)OC
Canonical SMILES CACTVS 3.385 CO[C@@H]1CC[C@@H]2C[C@H]1[C@H](CN2[S](C)(=O)=O)OC
Canonical SMILES OpenEye OEToolkits 2.0.6 CO[C@@H]1CC[C@@H]2C[C@H]1[C@H](CN2S(=O)(=O)C)OC

IUPAC InChI

InChI=1S/C11H21NO4S/c1-15-10-5-4-8-6-9(10)11(16-2)7-12(8)17(3,13)14/h8-11H,4-7H2,1-3H3/t8-,9-,10-,11+/m1/s1

IUPAC InChI key

KAAQHBAJQWLEIG-DBIOUOCHSA-N
JOA

wwPDB Information

Atom count

38 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-12

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned