Chemical Components in the PDB

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N57 : Summary

Code

N57

One-letter code

X

Molecule name

(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl alpha-D-galactopyranoside

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl alpha-D-galactopyranoside
OpenEye OEToolkits 2.0.7 (2~{S},3~{R},4~{S},5~{R},6~{R})-2-[(2~{S},3~{S},4~{R})-2-azanyl-3,4-bis(oxidanyl)octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Formula

C24 H49 N O8

Formal charge

0

Molecular weight

479.648 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCCCCCCCCCCCCCC(C(O)C(COC1OC(CO)C(O)C(C1O)O)N)O
SMILES CACTVS 3.385 CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](N)CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)N)O)O
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)N)O)O

IUPAC InChI

InChI=1S/C24H49NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(27)20(28)17(25)16-32-24-23(31)22(30)21(29)19(15-26)33-24/h17-24,26-31H,2-16,25H2,1H3/t17-,18+,19+,20-,21-,22-,23+,24-/m0/s1

IUPAC InChI key

CBKONJDETAETLR-MKQNOXKVSA-N
N57

wwPDB Information

Atom count

82 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-03

Last modified at

2019-05-10

Status

Released

Obsoleted

Not Assigned