Chemical Components in the PDB

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1E2 : Summary

Code

1E2

One-letter code

X

Molecule name

(2S)-3-(acetyloxy)-2-hydroxypropyl 6-deoxy-6-sulfo-beta-D-glucopyranoside

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-3-(acetyloxy)-2-hydroxypropyl 6-deoxy-6-sulfo-beta-D-glucopyranoside
OpenEye OEToolkits 1.7.6 [(2S,3S,4S,5R,6R)-6-[(2S)-3-acetyloxy-2-oxidanyl-propoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid

Formula

C11 H20 O11 S

Formal charge

0

Molecular weight

360.335 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(O)CC1OC(OCC(O)COC(=O)C)C(O)C(O)C1O
SMILES CACTVS 3.370 CC(=O)OC[CH](O)CO[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 CC(=O)OCC(COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O)O
Canonical SMILES CACTVS 3.370 CC(=O)OC[C@@H](O)CO[C@@H]1O[C@H](C[S](O)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)O

IUPAC InChI

InChI=1S/C11H20O11S/c1-5(12)20-2-6(13)3-21-11-10(16)9(15)8(14)7(22-11)4-23(17,18)19/h6-11,13-16H,2-4H2,1H3,(H,17,18,19)/t6-,7-,8-,9+,10-,11-/m1/s1

IUPAC InChI key

GWOURQAWIHLHOD-MPVQUNCYSA-N
1E2

wwPDB Information

Atom count

43 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-18

Last modified at

2013-04-12

Status

Released

Obsoleted

Not Assigned