Chemical Components in the PDB

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JO7 : Summary

Code

JO7

One-letter code

X

Molecule name

(1R,4R,5R,6R)-4-methoxy-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonan-6-ol

Systematic names

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

Formula

C10 H19 N O4 S

Formal charge

0

Molecular weight

249.327 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COC1CN(C2CCC(O)C1C2)S(=O)(C)=O
SMILES CACTVS 3.385 CO[CH]1CN([CH]2CC[CH](O)[CH]1C2)[S](C)(=O)=O
SMILES OpenEye OEToolkits 2.0.6 COC1CN(C2CCC(C1C2)O)S(=O)(=O)C
Canonical SMILES CACTVS 3.385 CO[C@H]1CN([C@@H]2CC[C@@H](O)[C@H]1C2)[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CO[C@H]1CN([C@@H]2CC[C@H]([C@H]1C2)O)S(=O)(=O)C

IUPAC InChI

InChI=1S/C10H19NO4S/c1-15-10-6-11(16(2,13)14)7-3-4-9(12)8(10)5-7/h7-10,12H,3-6H2,1-2H3/t7-,8-,9-,10+/m1/s1

IUPAC InChI key

JFMNJHCRCCEEHH-KYXWUPHJSA-N
JO7

wwPDB Information

Atom count

35 (16 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