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- ChemComp-KG8: (5~{R},6~{R},7~{S},8~{S})-5-(hydroxymethyl)-2-(3-phenylpropyl)-5,... -

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Basic information

EntryDatabase: PDB chemical components / ID: KG8
NameName: (5~{R},6~{R},7~{S},8~{S})-5-(hydroxymethyl)-2-(3-phenylpropyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol

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Chemical information

Composition
Formula: C17H22N2O4 / Number of atoms: 45 / Formula weight: 318.368 / Formal charge: 0
Others

6rru

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KG8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RRU
History
Create componentMay 21, 2019
Initial releaseJul 8, 2020
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

CACTVS 3.385OC[CH]1[CH](O)[CH](O)[CH](O)c2nc(CCCc3ccccc3)cn12
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCc2cn3c(n2)C(C(C(C3CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CCCc3ccccc3)cn12
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCc2cn3c(n2)[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O

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InChI

InChI 1.03InChI=1S/C17H22N2O4/c20-10-13-14(21)15(22)16(23)17-18-12(9-19(13)17)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9,13-16,20-23H,4,7-8,10H2/t13-,14-,15+,16-/m1/s1

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InChIKey

InChI 1.03QMUUATILFYBNFB-LVQVYYBASA-N

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PDB entries

Showing all 1 items

PDB-6rru:
GOLGI ALPHA-MANNOSIDASE II in complex with (5R,6R,7S,8S)-5,6,7,8-tetrahydro-5-(hydroxymethyl)-3-(3-phenylpropyl)imidazo[1,2-a]pyridine-6,7,8-triol

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