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- ChemComp-MVL: (5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]P... -

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Basic information

EntryDatabase: PDB chemical components / ID: MVL
NameName: (5R,6R,7S,8R)-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-A]pyridine-6,7,8-triol
Synonyms: Mannoimidazole

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Chemical information

Composition
Formula: C8H12N2O4 / Number of atoms: 26 / Formula weight: 200.192 / Formal charge: 0
Others

2vmf

Type: non-polymer / PDB classification: HETAIN / Three letter code: MVL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VMF
History
Create componentJan 25, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Other modificationJan 25, 2013
Other modificationMay 16, 2014
Modify synonymsJun 5, 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

ACDLabs 12.01n1ccn2c1C(O)C(O)C(O)C2CO
CACTVS 3.385OC[CH]1[CH](O)[CH](O)[CH](O)c2nccn12
OpenEye OEToolkits 1.7.6c1cn2c(n1)C(C(C(C2CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn12
OpenEye OEToolkits 1.7.6c1cn2c(n1)[C@H]([C@H]([C@@H]([C@H]2CO)O)O)O

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InChI

InChI 1.03InChI=1S/C8H12N2O4/c11-3-4-5(12)6(13)7(14)8-9-1-2-10(4)8/h1-2,4-7,11-14H,3H2/t4-,5-,6+,7+/m1/s1

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InChIKey

InChI 1.03RZRDQZQPTISYKY-JWXFUTCRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5R,6R,7S,8R)-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
OpenEye OEToolkits 1.7.6(5R,6R,7S,8R)-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol

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PDB entries

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