Chemical Components in the PDB

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04N : Summary

Code

04N

One-letter code

X

Molecule name

2-amino-2-deoxy-4,6-O-(phenylmethylidene)-alpha-D-glucopyranose

Systematic names

ProgramVersionName
ACDLabs 12.01 2-amino-4,6-O-benzylidene-2-deoxy-alpha-D-glucopyranose
OpenEye OEToolkits 1.9.2 (2R,4aR,6S,7R,8R,8aS)-7-azanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,8-diol

Formula

C13 H17 N O5

Formal charge

0

Molecular weight

267.278 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O1C(O)C(N)C(O)C2OC(OCC12)c3ccccc3
SMILES CACTVS 3.385 N[CH]1[CH](O)O[CH]2CO[CH](O[CH]2[CH]1O)c3ccccc3
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)C2OCC3C(O2)C(C(C(O3)O)N)O
Canonical SMILES CACTVS 3.385 N[C@H]1[C@@H](O)O[C@@H]2CO[C@H](O[C@H]2[C@@H]1O)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)[C@@H]2OC[C@@H]3[C@@H](O2)[C@@H]([C@H]([C@H](O3)O)N)O

IUPAC InChI

InChI=1S/C13H17NO5/c14-9-10(15)11-8(18-12(9)16)6-17-13(19-11)7-4-2-1-3-5-7/h1-5,8-13,15-16H,6,14H2/t8-,9-,10-,11-,12+,13-/m1/s1

IUPAC InChI key

BIHZUORUPXZYTO-WXCVZDNMSA-N

Is part of

ON0
04N

wwPDB Information

Atom count

36 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-26

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned