Chemical Components in the PDB

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DIG : Summary

Code

DIG

One-letter code

X

Molecule name

2,5-DIDEOXY-2,5-IMINO-D-GLUCITOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,3R,4R,5S)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
OpenEye OEToolkits 1.5.0 (2R,3R,4R,5S)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol

Formula

C6 H13 N O4

Formal charge

0

Molecular weight

163.172 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC1C(NC(CO)C1O)CO
SMILES CACTVS 3.341 OC[CH]1N[CH](CO)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 C(C1C(C(C(N1)CO)O)O)O
Canonical SMILES CACTVS 3.341 OC[C@@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@H]1[C@H]([C@@H]([C@H](N1)CO)O)O)O

IUPAC InChI

InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1

IUPAC InChI key

PFYHYHZGDNWFIF-JGWLITMVSA-N
DIG

wwPDB Information

Atom count

24 (11 without Hydrogen)

Polymer type

Saccharide

Type description

SACCHARIDE

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned