Chemical Components in the PDB

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LM2 : Summary

Code

LM2

One-letter code

X

Molecule name

4'-O-METHYL-MALTOSYL-ALPHA (1,4)-(Z, 3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-PIPERIDIN-2-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,3R,4R,5S,6Z)-4,5-dihydroxy-6-(hydroxyimino)-2-(hydroxymethyl)piperidin-3-yl 4-O-(4-O-methyl-alpha-D-glucopyranosyl)-alpha-D-glucopyranoside
OpenEye OEToolkits 1.5.0 (2Z,3S,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxyimino-6-(hydroxymethyl)piperidine-3,4-diol

Formula

C19 H34 N2 O15

Formal charge

0

Molecular weight

530.478 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(C1C(O)C(O)C(=N\O)\NC1CO)C3OC(C(OC2OC(CO)C(OC)C(O)C2O)C(O)C3O)CO
SMILES CACTVS 3.385 CO[CH]1[CH](O)[CH](O)[CH](O[CH]1CO)O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](CO)NC(=NO)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.7.5 COC1C(OC(C(C1O)O)OC2C(OC(C(C2O)O)OC3C(NC(=NO)C(C3O)O)CO)CO)CO
Canonical SMILES CACTVS 3.385 CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@@H]3[C@@H](CO)NC(=N\O)/[C@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.7.5 CO[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](N/C(=N\O)/[C@@H]([C@H]3O)O)CO)CO)CO

IUPAC InChI

InChI=1S/C19H34N2O15/c1-32-15-6(3-23)33-19(12(29)9(15)26)36-16-7(4-24)34-18(13(30)10(16)27)35-14-5(2-22)20-17(21-31)11(28)8(14)25/h5-16,18-19,22-31H,2-4H2,1H3,(H,20,21)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,18-,19-/m1/s1

IUPAC InChI key

INFXBQXKGPGIEV-PXPLVWFRSA-N
LM2

wwPDB Information

Atom count

70 (36 without Hydrogen)

Polymer type

Saccharide

Type description

saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2004-08-05

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned