Chemical Components in the PDB

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1DS : Summary

Code

1DS

One-letter code

X

Molecule name

1-O-decanoyl-beta-D-tagatofuranosyl beta-D-allopyranoside

Systematic names

ProgramVersionName
ACDLabs 12.01 1-O-decanoyl-beta-D-tagatofuranosyl beta-D-allopyranoside
OpenEye OEToolkits 1.7.6 [(2S,3S,4R,5R)-5-(hydroxymethyl)-2-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxolan-2-yl]methyl decanoate

Formula

C22 H40 O12

Formal charge

0

Molecular weight

496.546 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCC2(OC1OC(CO)C(O)C(O)C1O)OC(C(O)C2O)CO)CCCCCCCCC
SMILES CACTVS 3.370 CCCCCCCCCC(=O)OC[C]1(O[CH](CO)[CH](O)[CH]1O)O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCC(=O)OCC1(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O
Canonical SMILES CACTVS 3.370 CCCCCCCCCC(=O)OC[C@]1(O[C@H](CO)[C@H](O)[C@@H]1O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCC(=O)OC[C@@]1([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O

IUPAC InChI

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

DSDLUVQAJPJFTK-AJFJJNJGSA-N
1DS

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