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- ChemComp-GSZ: N-[(5R,6R,7R,8S)-6,7-DIHYDROXY-5-(HYDROXYMETHYL)-2-(2-PHENYLETHYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: GSZ
NameName: N-[(5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-1,5,6,7,8,8A-hexahydroimidazo[1,2-A]pyridin-8-yl]-2-methylpropanamide

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Chemical information

Composition
Formula: C20H28N3O4 / Number of atoms: 55 / Formula weight: 374.454 / Formal charge: 1
Others

2j62

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GSZ / Model coordinates PDB-ID: 2J62
History
Create componentSep 22, 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(NC3c1[n+](cc(n1)CCc2ccccc2)C(C(O)C3O)CO)C(C)C
CACTVS 3.341CC(C)C(=O)N[CH]1[CH](O)[CH](O)[CH](CO)[n+]2cc(CCc3ccccc3)[nH]c12
OpenEye OEToolkits 1.5.0CC(C)C(=O)NC1c2[nH]c(c[n+]2C(C(C1O)O)CO)CCc3ccccc3

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SMILES CANONICAL

CACTVS 3.341CC(C)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)[n+]2cc(CCc3ccccc3)[nH]c12
OpenEye OEToolkits 1.5.0CC(C)C(=O)N[C@H]1c2[nH]c(c[n+]2[C@@H]([C@H]([C@@H]1O)O)CO)CCc3ccccc3

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InChI

InChI 1.03InChI=1S/C20H27N3O4/c1-12(2)20(27)22-16-18(26)17(25)15(11-24)23-10-14(21-19(16)23)9-8-13-6-4-3-5-7-13/h3-7,10,12,15-18,24-26H,8-9,11H2,1-2H3,(H,22,27)/p+1/t15-,16-,17-,18-/m1/s1

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InChIKey

InChI 1.03YCPLHXLUOSXDJD-BRSBDYLESA-O

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SYSTEMATIC NAME

ACDLabs 10.04(5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-8-[(2-methylpropanoyl)amino]-2-(2-phenylethyl)-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium
OpenEye OEToolkits 1.5.0N-[(5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-phenethyl-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium-8-yl]-2-methyl-propanamide

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PDB entries

Showing all 1 items

PDB-2j62:
Structure of a bacterial O-glcnacase in complex with glcnacstatin

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