Chemical Components in the PDB

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Z3K : Summary

Code

Z3K

One-letter code

X

Molecule name

(1S)-2,3,6-tri-O-acetyl-1,5-anhydro-1-sulfamoyl-D-glucitol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S)-2,3,6-tri-O-acetyl-1,5-anhydro-1-sulfamoyl-D-glucitol
OpenEye OEToolkits 1.7.6 [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-oxidanyl-6-sulfamoyl-oxan-2-yl]methyl ethanoate

Formula

C12 H19 N O10 S

Formal charge

0

Molecular weight

369.345 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N)C1OC(C(O)C(OC(=O)C)C1OC(=O)C)COC(=O)C
SMILES CACTVS 3.370 CC(=O)OC[CH]1O[CH]([CH](OC(C)=O)[CH](OC(C)=O)[CH]1O)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(=O)OCC1C(C(C(C(O1)S(=O)(=O)N)OC(=O)C)OC(=O)C)O
Canonical SMILES CACTVS 3.370 CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S(=O)(=O)N)OC(=O)C)OC(=O)C)O

IUPAC InChI

InChI=1S/C12H19NO10S/c1-5(14)20-4-8-9(17)10(21-6(2)15)11(22-7(3)16)12(23-8)24(13,18)19/h8-12,17H,4H2,1-3H3,(H2,13,18,19)/t8-,9-,10+,11-,12+/m1/s1

IUPAC InChI key

BMAFGBMWLRBIND-ZIQFBCGOSA-N
Z3K

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-18

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned