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GSZ : Summary

Code

GSZ

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
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 1.5.0 N-[(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

Formula

C20 H28 N3 O4

Formal charge

1

Molecular weight

374.454 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC3c1[n+](cc(n1)CCc2ccccc2)C(C(O)C3O)CO)C(C)C
SMILES CACTVS 3.341 CC(C)C(=O)N[CH]1[CH](O)[CH](O)[CH](CO)[n+]2cc(CCc3ccccc3)[nH]c12
SMILES OpenEye OEToolkits 1.5.0 CC(C)C(=O)NC1c2[nH]c(c[n+]2C(C(C1O)O)CO)CCc3ccccc3
Canonical SMILES CACTVS 3.341 CC(C)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)[n+]2cc(CCc3ccccc3)[nH]c12
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C(=O)N[C@H]1c2[nH]c(c[n+]2[C@@H]([C@H]([C@@H]1O)O)CO)CCc3ccccc3

IUPAC InChI

InChI=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

IUPAC InChI key

YCPLHXLUOSXDJD-BRSBDYLESA-O
GSZ

wwPDB Information

Atom count

55 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-09-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned