Chemical Components in the PDB

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MVL : Summary

Code

MVL

One-letter code

X

Molecule name

(5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL

Synonyms

Mannoimidazole

Systematic names

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

Formula

C8 H12 N2 O4

Formal charge

0

Molecular weight

200.192 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1ccn2c1C(O)C(O)C(O)C2CO
SMILES CACTVS 3.385 OC[CH]1[CH](O)[CH](O)[CH](O)c2nccn12
SMILES OpenEye OEToolkits 1.7.6 c1cn2c(n1)C(C(C(C2CO)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn12
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cn2c(n1)[C@H]([C@H]([C@@H]([C@H]2CO)O)O)O

IUPAC InChI

InChI=1S/C8H12N2O4/c11-3-4-5(12)6(13)7(14)8-9-1-2-10(4)8/h1-2,4-7,11-14H,3H2/t4-,5-,6+,7+/m1/s1

IUPAC InChI key

RZRDQZQPTISYKY-JWXFUTCRSA-N
MVL

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-25

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned