Chemical Components in the PDB

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JKA : Summary

Code

JKA

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C9 H17 N O4 S

Formal charge

0

Molecular weight

235.301 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1C2C(CN(S(C)(=O)=O)C1CCC2O)O
SMILES CACTVS 3.385 C[S](=O)(=O)N1C[CH](O)[CH]2C[CH]1CC[CH]2O
SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)N1CC(C2CC1CCC2O)O
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)N1C[C@H](O)[C@H]2C[C@@H]1CC[C@H]2O
Canonical SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)N1C[C@@H]([C@H]2C[C@@H]1CC[C@H]2O)O

IUPAC InChI

InChI=1S/C9H17NO4S/c1-15(13,14)10-5-9(12)7-4-6(10)2-3-8(7)11/h6-9,11-12H,2-5H2,1H3/t6-,7-,8+,9-/m0/s1

IUPAC InChI key

CYNUYWOAYKVYAG-MAUMQABQSA-N
JKA

wwPDB Information

Atom count

32 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-11

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned