Chemical Components in the PDB

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3J4 : Summary

Code

3J4

One-letter code

X

Molecule name

(6S)-2,6-anhydro-6-{[(3R)-3-(sulfamoyloxy)pyrrolidin-1-yl]sulfonyl}-D-glucitol

Systematic names

ProgramVersionName
ACDLabs 12.01 (6S)-2,6-anhydro-6-{[(3R)-3-(sulfamoyloxy)pyrrolidin-1-yl]sulfonyl}-D-glucitol
OpenEye OEToolkits 1.7.6 [(3R)-1-[(2S,3S,4S,5S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfonylpyrrolidin-3-yl] sulfamate

Formula

C10 H20 N2 O10 S2

Formal charge

0

Molecular weight

392.403 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N1CCC(OS(=O)(=O)N)C1)C2OC(C(O)C(O)C2O)CO
SMILES CACTVS 3.385 N[S](=O)(=O)O[CH]1CCN(C1)[S](=O)(=O)[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.7.6 C1CN(CC1OS(=O)(=O)N)S(=O)(=O)C2C(C(C(C(O2)CO)O)O)O
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)O[C@@H]1CCN(C1)[S](=O)(=O)[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O
Canonical SMILES OpenEye OEToolkits 1.7.6 C1CN(C[C@@H]1OS(=O)(=O)N)S(=O)(=O)[C@H]2[C@H]([C@H]([C@@H](C(O2)CO)O)O)O

IUPAC InChI

InChI=1S/C10H20N2O10S2/c11-24(19,20)22-5-1-2-12(3-5)23(17,18)10-9(16)8(15)7(14)6(4-13)21-10/h5-10,13-16H,1-4H2,(H2,11,19,20)/t5-,6?,7-,8+,9+,10+/m1/s1

IUPAC InChI key

TWZVGIAZMOMKML-NGXNFIGVSA-N
3J4

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Saccharide

Type description

L-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-25

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned