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- ChemComp-GDV: (5R,6R,7R,8S)-8-(ACETYLAMINO)-6,7-DIHYDROXY-5-(HYDROXYMETHYL)-N-P... -

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Basic information

EntryDatabase: PDB chemical components / ID: GDV
NameName: (5R,6R,7R,8S)-8-(acetylamino)-6,7-dihydroxy-5-(hydroxymethyl)-N-phenyl-1,5,6,7,8,8A-hexahydroimidazo[1,2-A]pyridine-2-carboxamide

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Chemical information

Composition
Formula: C17H21N4O5 / Number of atoms: 47 / Formula weight: 361.372 / Formal charge: 1
Others

2j47

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GDV / Model coordinates PDB-ID: 2J47
History
Create componentOct 19, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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=C(c1c[n+]2c(n1)C(NC(=O)C)C(O)C(O)C2CO)Nc3ccccc3
CACTVS 3.341CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)[n+]2cc([nH]c12)C(=O)Nc3ccccc3
OpenEye OEToolkits 1.5.0CC(=O)NC1c2[nH]c(c[n+]2C(C(C1O)O)CO)C(=O)Nc3ccccc3

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SMILES CANONICAL

CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)[n+]2cc([nH]c12)C(=O)Nc3ccccc3
OpenEye OEToolkits 1.5.0CC(=O)N[C@H]1c2[nH]c(c[n+]2[C@@H]([C@H]([C@@H]1O)O)CO)C(=O)Nc3ccccc3

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InChI

InChI 1.03InChI=1S/C17H20N4O5/c1-9(23)18-13-15(25)14(24)12(8-22)21-7-11(20-16(13)21)17(26)19-10-5-3-2-4-6-10/h2-7,12-15,22,24-25H,8H2,1H3,(H2,18,19,23,26)/p+1/t12-,13-,14-,15-/m1/s1

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InChIKey

InChI 1.03WWSQBPPKQTUEDT-KBUPBQIOSA-O

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SYSTEMATIC NAME

ACDLabs 10.04(5R,6R,7R,8S)-8-(acetylamino)-6,7-dihydroxy-5-(hydroxymethyl)-2-(phenylcarbamoyl)-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium
OpenEye OEToolkits 1.5.0(5R,6R,7R,8S)-8-acetamido-6,7-dihydroxy-5-(hydroxymethyl)-N-phenyl-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium-2-carboxamide

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PDB entries

Showing all 2 items

PDB-2j47:
Bacteroides thetaiotaomicron GH84 O-GlcNAcase in complex with a imidazole-pugnac hybrid inhibitor

PDB-5m7t:
Structure of human O-GlcNAc hydrolase with PugNAc type inhibitor

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