Chemical Components in the PDB

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IMR : Summary

Code

IMR

One-letter code

X

Molecule name

IMINORIBITOL

Synonyms

2-HYDROXYMETHYL-PYRROLIDINE-3,4-DIOL

Systematic names

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

Formula

C5 H11 N O3

Formal charge

0

Molecular weight

133.146 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OCC1NCC(O)C1O
SMILES CACTVS 3.341 OC[CH]1NC[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 C1C(C(C(N1)CO)O)O
Canonical SMILES CACTVS 3.341 OC[C@H]1NC[C@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 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-/m1/s1

IUPAC InChI key

OQEBIHBLFRADNM-MROZADKFSA-N
IMR

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

2001-03-29

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned