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FHN : Summary

Code

FHN

One-letter code

X

Molecule name

(2S,3R,5R,6S)-3,4,5-TRIHYDROXY-2,6-BIS(HYDROXYMETHYL)PIPERIDINIUM

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,3R,5R,6S)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidinium
OpenEye OEToolkits 1.6.1 (2S,3R,5R,6S)-2,6-bis(hydroxymethyl)piperidin-1-ium-3,4,5-triol

Formula

C7 H16 N O5

Formal charge

1

Molecular weight

194.206 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC1C(CO)[NH2+]C(C(O)C1O)CO
SMILES CACTVS 3.352 OC[CH]1[NH2+][CH](CO)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.6.1 C(C1C(C(C(C([NH2+]1)CO)O)O)O)O
Canonical SMILES CACTVS 3.352 OC[C@@H]1[NH2+][C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.6.1 C([C@H]1[C@H](C([C@@H]([C@@H]([NH2+]1)CO)O)O)O)O

IUPAC InChI

InChI=1S/C7H15NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-13H,1-2H2/p+1/t3-,4-,5+,6+/m0/s1

IUPAC InChI key

CLVUFWXGNIFGNC-UNTFVMJOSA-O
FHN

wwPDB Information

Atom count

29 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-10-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned