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- ChemComp-VPA: 2-phenyl-N-(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)ethyla... -

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Basic information

EntryDatabase: PDB chemical components / ID: VPA
NameName: 2-phenyl-N-(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)ethylamidine
Synonyms: 2-phenyl-N-[(2R,3R,4S,5S,6R)-3,4,5-tris(oxidanyl)-6-[[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]oxan-2-yl]e

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Chemical information

Composition
Formula: C19H28N2O9 / Number of atoms: 58 / Formula weight: 428.434 / Formal charge: 0
Others

3wq5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VPA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WQ5
History
Create componentJan 31, 2014
Modify nameFeb 18, 2014
Modify synonymsFeb 18, 2014
Initial releaseApr 23, 2014
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / 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 12.01O(CC2OC(NC(=[N@H])Cc1ccccc1)C(O)C(O)C2O)C3OCC(O)C(O)C3O
CACTVS 3.385O[CH]1CO[CH](OC[CH]2O[CH](NC(=N)Cc3ccccc3)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(=N)NC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](NC(=N)Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.7.6[H]/N=C(\Cc1ccccc1)/N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C19H28N2O9/c20-12(6-9-4-2-1-3-5-9)21-18-16(26)15(25)14(24)11(30-18)8-29-19-17(27)13(23)10(22)7-28-19/h1-5,10-11,13-19,22-27H,6-8H2,(H2,20,21)/t10-,11-,13+,14-,15+,16-,17-,18-,19+/m1/s1

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InChIKey

InChI 1.03SKGTWJNDCFMXKU-GZDQRYBESA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1E)-2-phenylethanimidoyl]-6-O-beta-D-xylopyranosyl-beta-D-glucopyranosylamine
OpenEye OEToolkits 1.7.62-phenyl-N-[(2R,3R,4S,5S,6R)-3,4,5-tris(oxidanyl)-6-[[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]oxan-2-yl]ethanimidamide

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PDB entries

Showing all 1 items

PDB-3wq5:
beta-Primeverosidase in complex with disaccharide substrate-analog N-beta-primeverosylamidine, natural aglycone derivative

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