Chemical Components in the PDB

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1AT : Summary

Code

1AT

One-letter code

X

Molecule name

beta-D-fructofuranosyl 6-O-decanoyl-alpha-D-glucopyranoside

Systematic names

ProgramVersionName
ACDLabs 12.01 beta-D-fructofuranosyl 6-O-decanoyl-alpha-D-glucopyranoside
OpenEye OEToolkits 1.7.6 [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-2,5-bis(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl decanoate

Formula

C22 H40 O12

Formal charge

0

Molecular weight

496.546 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCC2OC(OC1(OC(C(O)C1O)CO)CO)C(O)C(O)C2O)CCCCCCCCC
SMILES CACTVS 3.370 CCCCCCCCCC(=O)OC[CH]1O[CH](O[C]2(CO)O[CH](CO)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O
Canonical SMILES CACTVS 3.370 CCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O

IUPAC InChI

InChI=1S/C22H40O12/c1-2-3-4-5-6-7-8-9-15(25)31-11-14-16(26)18(28)19(29)21(32-14)34-22(12-24)20(30)17(27)13(10-23)33-22/h13-14,16-21,23-24,26-30H,2-12H2,1H3/t13-,14-,16-,17-,18+,19-,20+,21-,22+/m1/s1

IUPAC InChI key

STVGXWVWPOLILC-LUQRLMJOSA-N
1AT

wwPDB Information

Atom count

74 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-16

Last modified at

2013-06-21

Status

Released

Obsoleted

Not Assigned