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- ChemComp-LM2: 4'-O-METHYL-MALTOSYL-ALPHA (1,4)-(Z, 3S,4S,5R,6R)-3,4,5-TRIHYDROX... -

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Basic information

EntryDatabase: PDB chemical components / ID: LM2
NameName: 4'-O-methyl-maltosyl-alpha (1,4)-(Z, 3S,4S,5R,6R)-3,4,5-trihydroxy-6-hydroxymethyl-piperidin-2-one
Synonyms: 4'-O-METHYL-MALTOSYL-ALPHA (1,4)-D-GLUCONHYDROXIMO-1,5-LACTAM

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Chemical information

Composition
Formula: C19H34N2O15 / Number of atoms: 70 / Formula weight: 530.478 / Formal charge: 0
Others

1u33

Type: saccharide / PDB classification: ATOMS / Three letter code: LM2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1U33
History
Create componentAug 5, 2004
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
Modify linking typeJul 23, 2020
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / 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(C1C(O)C(O)C(=N\O)\NC1CO)C3OC(C(OC2OC(CO)C(OC)C(O)C2O)C(O)C3O)CO
CACTVS 3.385CO[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
OpenEye OEToolkits 1.7.5COC1C(OC(C(C1O)O)OC2C(OC(C(C2O)O)OC3C(NC(=NO)C(C3O)O)CO)CO)CO

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SMILES CANONICAL

CACTVS 3.385CO[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
OpenEye OEToolkits 1.7.5CO[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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03INFXBQXKGPGIEV-PXPLVWFRSA-N

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SYSTEMATIC NAME

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

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PDB-1u33:
In situ extension as an approach for identifying novel alpha-amylase inhibitors

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