Chemical Components in the PDB

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0SH : Summary

Code

0SH

One-letter code

X

Molecule name

N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexadecanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexadecanamide
OpenEye OEToolkits 1.7.6 N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)octadecan-2-yl]hexadecanamide

Formula

C40 H79 N O9

Formal charge

0

Molecular weight

718.057 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
SMILES CACTVS 3.370 CCCCCCCCCCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCCCCCCCCCC)O)O
Canonical SMILES CACTVS 3.370 CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O

IUPAC InChI

InChI=1S/C40H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(44)41-32(31-49-40-39(48)38(47)37(46)34(30-42)50-40)36(45)33(43)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-34,36-40,42-43,45-48H,3-31H2,1-2H3,(H,41,44)/t32-,33+,34+,36-,37-,38-,39+,40-/m0/s1

IUPAC InChI key

HRAAKPGXJOTHIU-WVLAUNTOSA-N
0SH

wwPDB Information

Atom count

129 (50 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-22

Last modified at

2012-11-09

Status

Released

Obsoleted

Not Assigned