Chemical Components in the PDB

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IMQ : Summary

Code

IMQ

One-letter code

X

Molecule name

(2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3,4-diol

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3,4-diol
OpenEye OEToolkits 1.5.0 (1S,2R,3R,4S)-2-(hydroxymethyl)-1-(quinolin-8-ylmethyl)pyrrolidine-3,4-diol

Formula

C15 H18 N2 O3

Formal charge

0

Molecular weight

274.315 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OCC3N(Cc2cccc1c2nccc1)CC(O)C3O
SMILES CACTVS 3.341 OC[CH]1[CH](O)[CH](O)CN1Cc2cccc3cccnc23
SMILES OpenEye OEToolkits 1.5.0 c1cc2cccnc2c(c1)CN3CC(C(C3CO)O)O
Canonical SMILES CACTVS 3.341 OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc2cccc3cccnc23
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2cccnc2c(c1)C[N@]3C[C@@H]([C@@H]([C@H]3CO)O)O

IUPAC InChI

InChI=1S/C15H18N2O3/c18-9-12-15(20)13(19)8-17(12)7-11-4-1-3-10-5-2-6-16-14(10)11/h1-6,12-13,15,18-20H,7-9H2/t12-,13+,15-/m1/s1

IUPAC InChI key

MZDAWIBFZPTLPG-VNHYZAJKSA-N
IMQ

wwPDB Information

Atom count

38 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-10-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned