Chemical Components in the PDB

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IMK : Summary

Code

IMK

One-letter code

X

Molecule name

2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1-BENZIMIDAZOLE

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S)-1,5-anhydro-1-(5-methyl-1H-benzimidazol-2-yl)-D-glucitol
OpenEye OEToolkits 1.7.6 (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(5-methyl-1H-benzimidazol-2-yl)oxane-3,4,5-triol

Formula

C14 H18 N2 O5

Formal charge

0

Molecular weight

294.303 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC1C(O)C(O)C(OC1CO)c3nc2cc(ccc2n3)C
SMILES CACTVS 3.370 Cc1ccc2[nH]c(nc2c1)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc2c(c1)nc([nH]2)C3C(C(C(C(O3)CO)O)O)O
Canonical SMILES CACTVS 3.370 Cc1ccc2[nH]c(nc2c1)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc2c(c1)nc([nH]2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

IUPAC InChI

InChI=1S/C14H18N2O5/c1-6-2-3-7-8(4-6)16-14(15-7)13-12(20)11(19)10(18)9(5-17)21-13/h2-4,9-13,17-20H,5H2,1H3,(H,15,16)/t9-,10-,11+,12-,13-/m1/s1

IUPAC InChI key

XIJZORUYQZBFJK-UJPOAAIJSA-N
IMK

wwPDB Information

Atom count

39 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-10-05

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned