Chemical Components in the PDB

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Z9L : Summary

Code

Z9L

One-letter code

X

Molecule name

methyl 2,3,6-tri-O-sulfo-alpha-D-glucopyranoside

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 2,3,6-tri-O-sulfo-alpha-D-glucopyranoside
OpenEye OEToolkits 1.7.6 [(2R,3R,4S,5R,6S)-6-methoxy-3-oxidanyl-4,5-disulfooxy-oxan-2-yl]methyl hydrogen sulfate

Formula

C7 H14 O15 S3

Formal charge

0

Molecular weight

434.372 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(O)OCC1OC(OC)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1O
SMILES CACTVS 3.370 CO[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O
SMILES OpenEye OEToolkits 1.7.6 COC1C(C(C(C(O1)COS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O
Canonical SMILES CACTVS 3.370 CO[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O

IUPAC InChI

InChI=1S/C7H14O15S3/c1-18-7-6(22-25(15,16)17)5(21-24(12,13)14)4(8)3(20-7)2-19-23(9,10)11/h3-8H,2H2,1H3,(H,9,10,11)(H,12,13,14)(H,15,16,17)/t3-,4-,5+,6-,7+/m1/s1

IUPAC InChI key

KOFWJYYHIXJXAE-ZFYZTMLRSA-N

Is part of

NTP
Z9L

wwPDB Information

Atom count

39 (25 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

Yes

Standard parent

GLC

Defined at

2012-12-18

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned