Chemical Components in the PDB

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W9T : Summary

Code

W9T

One-letter code

X

Molecule name

4-O-beta-D-galactopyranosyl-beta-D-fructofuranose

Systematic names

ProgramVersionName
ACDLabs 12.01 4-O-beta-D-galactopyranosyl-beta-D-fructofuranose
OpenEye OEToolkits 1.7.6 (2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)-4,5-bis(oxidanyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Formula

C12 H22 O11

Formal charge

0

Molecular weight

342.296 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC2C(OC1OC(CO)C(O)C(O)C1O)C(OC2(O)CO)CO
SMILES CACTVS 3.370 OC[CH]1O[CH](O[CH]2[CH](CO)O[C](O)(CO)[CH]2O)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O
Canonical SMILES CACTVS 3.370 OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O

IUPAC InChI

InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1

IUPAC InChI key

JCQLYHFGKNRPGE-FCVZTGTOSA-N
W9T

wwPDB Information

Atom count

45 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-23

Last modified at

2014-03-14

Status

Released

Obsoleted

Not Assigned