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- ChemComp-RLO: (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(E)-3-quinolin-6-ylprop-2-e... -

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Basic information

EntryDatabase: PDB chemical components / ID: RLO
NameName: (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(E)-3-quinolin-6-ylprop-2-enyl]oxane-3,4,5-triol
Synonyms: (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-((E)-3-(quinolin-6-yl)allyl)tetrahydro-2H-pyran-3,4,5-triol

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Chemical information

Composition
Formula: C18H21NO5 / Number of atoms: 45 / Formula weight: 331.363 / Formal charge: 0
Others

8bvd

Type: non-polymer / PDB classification: HETAIN / Three letter code: RLO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BVD
History
Create componentDec 5, 2022
Modify aromatic flagDec 8, 2022
Initial releaseFeb 15, 2023
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]1O[CH](CC=Cc2ccc3ncccc3c2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 3.1.0.0c1cc2cc(ccc2nc1)C=CCC3C(C(C(C(O3)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@H](C/C=C/c2ccc3ncccc3c2)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 3.1.0.0c1cc2cc(ccc2nc1)/C=C/C[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

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InChI

InChI 1.06InChI=1S/C18H21NO5/c20-10-15-17(22)18(23)16(21)14(24-15)5-1-3-11-6-7-13-12(9-11)4-2-8-19-13/h1-4,6-9,14-18,20-23H,5,10H2/b3-1+/t14-,15-,16-,17-,18-/m1/s1

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InChIKey

InChI 1.06SJKMSFJIONHVCI-GBPXCZALSA-N

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PDB entries

Showing all 1 items

PDB-8bvd:
FimH lectin domain in complex with mannose C-linked to quinoline

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