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ZX8 : Summary

Code

ZX8

One-letter code

X

Molecule name

N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}-1-benzofuran-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}-1-benzofuran-2-carboxamide
OpenEye OEToolkits 1.5.0 N-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-piperidin-2-yl]methyl]-1-benzofuran-2-carboxamide

Formula

C16 H20 N2 O5

Formal charge

0

Molecular weight

320.34 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c2oc1ccccc1c2)NCC3NC(C)C(O)C(O)C3O
SMILES CACTVS 3.341 C[CH]1N[CH](CNC(=O)c2oc3ccccc3c2)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 CC1C(C(C(C(N1)CNC(=O)c2cc3ccccc3o2)O)O)O
Canonical SMILES CACTVS 3.341 C[C@@H]1N[C@H](CNC(=O)c2oc3ccccc3c2)[C@@H](O)[C@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]1[C@H]([C@H]([C@@H]([C@H](N1)CNC(=O)c2cc3ccccc3o2)O)O)O

IUPAC InChI

InChI=1S/C16H20N2O5/c1-8-13(19)15(21)14(20)10(18-8)7-17-16(22)12-6-9-4-2-3-5-11(9)23-12/h2-6,8,10,13-15,18-21H,7H2,1H3,(H,17,22)/t8-,10+,13+,14+,15+/m0/s1

IUPAC InChI key

WSXUKLGXIBOXHU-QFJYNZAASA-N
ZX8

wwPDB Information

Atom count

43 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-12-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned