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- ChemComp-MGS: methyl 4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-2-O-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: MGS
NameName: 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

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Chemical information

Composition
Formula: C12H23NO7 / Number of atoms: 43 / Formula weight: 293.314 / Formal charge: 0
Others

1f4x

Type: D-saccharide / PDB classification: ATOMS / Three letter code: MGS / Model coordinates PDB-ID: 1F4X
History
Create componentJun 26, 2000
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 17, 2020
External linksUniChem / ChemSpider / Nikkaji / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341CO[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]1OC
OpenEye OEToolkits 1.5.0C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC)OC)O)NC(=O)[C@@H](CCO)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03NGGZJRAGGXAXNO-DZXYHILESA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl 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

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PDB entries

Showing all 1 items

PDB-1f4x:
CRYSTAL STRUCTURE OF AN ANTI-CARBOHYDRATE ANTIBODY DIRECTED AGAINST VIBRIO CHOLERAE O1 IN COMPLEX WITH ANTIGEN

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