Chemical Components in the PDB

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MGS : Summary

Code

MGS

One-letter code

X

Molecule name

methyl 4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-alpha-D-mannopyranoside

Synonyms

1,2-O-DIMETHYL-4-[2,4-DIHYDROXY-BUTYRAMIDO]-4,6-DIDEOXY-ALPHA-D-MANNOPYRANOSIDE
methyl 4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-alpha-D-mannoside
methyl 4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-D-mannoside
methyl 4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-mannoside

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl 4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-alpha-D-mannopyranoside
OpenEye OEToolkits 1.5.0 (2R)-2,4-dihydroxy-N-[(2R,3S,4S,5S,6S)-4-hydroxy-5,6-dimethoxy-2-methyl-oxan-3-yl]butanamide

Formula

C12 H23 N O7

Formal charge

0

Molecular weight

293.314 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC1C(OC(OC)C(OC)C1O)C)C(O)CCO
SMILES CACTVS 3.341 CO[CH]1O[CH](C)[CH](NC(=O)[CH](O)CCO)[CH](O)[CH]1OC
SMILES OpenEye OEToolkits 1.5.0 CC1C(C(C(C(O1)OC)OC)O)NC(=O)C(CCO)O
Canonical SMILES CACTVS 3.341 CO[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]1OC
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC)OC)O)NC(=O)[C@@H](CCO)O

IUPAC InChI

InChI=1S/C12H23NO7/c1-6-8(13-11(17)7(15)4-5-14)9(16)10(18-2)12(19-3)20-6/h6-10,12,14-16H,4-5H2,1-3H3,(H,13,17)/t6-,7-,8-,9+,10+,12+/m1/s1

IUPAC InChI key

NGGZJRAGGXAXNO-DZXYHILESA-N
MGS

wwPDB Information

Atom count

43 (20 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2000-06-26

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned