Chemical Components in the PDB

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3J3 : Summary

Code

3J3

One-letter code

X

Molecule name

(1R)-1,5-anhydro-1-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-D-galactitol

Systematic names

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

Formula

C11 H22 N2 O10 S2

Formal charge

0

Molecular weight

406.43 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N1CCC(OS(=O)(=O)N)CC1)C2OC(C(O)C(O)C2O)CO
SMILES CACTVS 3.385 N[S](=O)(=O)O[CH]1CCN(CC1)[S](=O)(=O)[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.7.6 C1CN(CCC1OS(=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(CC1)[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(CCC1OS(=O)(=O)N)S(=O)(=O)[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O

IUPAC InChI

InChI=1S/C11H22N2O10S2/c12-25(20,21)23-6-1-3-13(4-2-6)24(18,19)11-10(17)9(16)8(15)7(5-14)22-11/h6-11,14-17H,1-5H2,(H2,12,20,21)/t7-,8+,9+,10-,11-/m1/s1

IUPAC InChI key

YWFAXYRITIKYCW-ZKKRXERASA-N
3J3

wwPDB Information

Atom count

47 (25 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-22

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned