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- ChemComp-LAG: MALTOSYL-ALPHA (1,4)-(Z,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-HYDROXYME... -

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Open data


ID or keywords:

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Basic information

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

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Chemical information

Composition
Formula: C18H32N2O15 / Number of atoms: 67 / Formula weight: 516.451 / Formal charge: 0
Others

1u30

Type: saccharide / PDB classification: ATOMS / Three letter code: LAG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1U30
History
Create componentAug 5, 2004
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
Modify synonymsJun 5, 2020
Modify linking typeJul 23, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / 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(C1C(O)C(O)C(=N\O)\NC1CO)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO
CACTVS 3.385OC[CH]1NC(=NO)[CH](O)[CH](O)[CH]1O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH](O)[CH]2O
OpenEye OEToolkits 1.7.5C(C1C(C(C(C(=NO)N1)O)O)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1NC(=N\O)/[C@H](O)[C@@H](O)[C@@H]1O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O
OpenEye OEToolkits 1.7.5C([C@@H]1[C@H]([C@@H]([C@H](/C(=N/O)/N1)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C18H32N2O15/c21-1-4-14(9(26)11(28)16(19-4)20-31)34-18-13(30)10(27)15(6(3-23)33-18)35-17-12(29)8(25)7(24)5(2-22)32-17/h4-15,17-18,21-31H,1-3H2,(H,19,20)/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,17-,18-/m1/s1

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InChIKey

InChI 1.03AHRWQUNEPBVNOT-IVJVVCOPSA-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-alpha-D-glucopyranosyl-alpha-D-glucopyranoside
OpenEye OEToolkits 1.5.0(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4R,5S,6Z)-4,5-dihydroxy-6-hydroxyimino-2-(hydroxymethyl)piperidin-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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PDB entries

Showing all 1 items

PDB-1u30:
In situ extension as an approach for identifying novel alpha-amylase inhibitors, structure containing maltosyl-alpha (1,4)-D-gluconhydroximo-1,5-lactam

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