Chemical Components in the PDB

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XIM : Summary

Code

XIM

One-letter code

X

Molecule name

5,6,7,8-TETRAHYDRO-IMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL

Synonyms

XYLOSE-DERIVED IMIDAZOLE

Systematic names

ProgramVersionName
ACDLabs 12.01 (6R,7S,8S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol
OpenEye OEToolkits 1.7.6 (6R,7S,8S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol

Formula

C7 H10 N2 O3

Formal charge

0

Molecular weight

170.166 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1ccn2c1C(O)C(O)C(O)C2
SMILES CACTVS 3.370 O[CH]1Cn2ccnc2[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 c1cn2c(n1)C(C(C(C2)O)O)O
Canonical SMILES CACTVS 3.370 O[C@@H]1Cn2ccnc2[C@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cn2c(n1)[C@@H]([C@H]([C@@H](C2)O)O)O

IUPAC InChI

InChI=1S/C7H10N2O3/c10-4-3-9-2-1-8-7(9)6(12)5(4)11/h1-2,4-6,10-12H,3H2/t4-,5+,6-/m1/s1

IUPAC InChI key

QMHSBFMMOLGPGR-NGJCXOISSA-N
XIM

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-08-17

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned