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EDG : Summary

Code

EDG

One-letter code

X

Molecule name

1,4-DIDEOXY-1,4-IMINO-L-ARABINITOL

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 (2S,3S,4S)-2-(hydroxymethyl)pyrrolidine-3,4-diol

Formula

C5 H11 N O3

Formal charge

0

Molecular weight

133.146 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 OC[CH]1NC[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.6.1 C1C(C(C(N1)CO)O)O
Canonical SMILES CACTVS 3.352 OC[C@@H]1NC[C@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.6.1 C1[C@@H]([C@H]([C@@H](N1)CO)O)O

IUPAC InChI

InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4-,5-/m0/s1

IUPAC InChI key

OQEBIHBLFRADNM-YUPRTTJUSA-N
EDG

wwPDB Information

Atom count

20 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-24

Last modified at

2011-07-08

Status

Released

Obsoleted

Not Assigned