Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

4LX : Summary

Code

4LX

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanethioamide
OpenEye OEToolkits 1.9.2 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]hexacosanethioamide

Formula

C50 H99 N O8 S

Formal charge

0

Molecular weight

874.388 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C(C(O)C(CCCCCCCCCCCCCC)O)NC(=S)CCCCCCCCCCCCCCCCCCCCCCCCC)OC1OC(CO)C(O)C(C1O)O
SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCCCCCCCCCC(=S)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCCCCCCCCCCCC
SMILES OpenEye OEToolkits 1.9.2 CCCCCCCCCCCCCCCCCCCCCCCCCC(=S)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCCCCCCCCCC)O)O
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCCCCCCCCCC(=S)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 1.9.2 CCCCCCCCCCCCCCCCCCCCCCCCCC(=S)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/C50H99NO8S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(60)51-42(41-58-50-49(57)48(56)47(55)44(40-52)59-50)46(54)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-57H,3-41H2,1-2H3,(H,51,60)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1

IUPAC InChI key

MSKBSPRYFRAUPB-BYSUZVQFSA-N
4LX

wwPDB Information

Atom count

159 (60 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-04-14

Last modified at

2015-06-26

Status

Released

Obsoleted

Not Assigned