ChemComp-6LL: TETRAKIS-(MU-OXO)-DECA-OXO-TRIMOLYBDENUM

Basic information

• Entry: Database: PDB chemical components / ID: 6LL
• Name: Name: tetrakis-(mu-oxo)-deca-oxo-trimolybdenum

Chemical information

Composition

Formula: Mo₃O₁₄ / Number of atoms: 17 / Formula weight: 511.812 / Formal charge: 0

Others

4bvp

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6LL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BVP

History

Create component	Jun 27, 2013
Other modification	Jul 1, 2013
Other modification	Aug 1, 2013
Initial release	Feb 12, 2014
Modify descriptor	Sep 5, 2014

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• CACTVS 3.385: O=[Mo]12(=O)(O[Mo](=O)(=O)(=O)(O1)O2)O[Mo](=O)(=O)(=O)(=O)=O
• OpenEye OEToolkits 1.9.2: O=[Mo]12(=O)(=O)O[Mo](=O)(=O)(O1)(O2)O[Mo](=O)(=O)(=O)(=O)=O

SMILES CANONICAL

• CACTVS 3.385: O=[Mo]12(=O)(O[Mo](=O)(=O)(=O)(O1)O2)O[Mo](=O)(=O)(=O)(=O)=O
• OpenEye OEToolkits 1.9.2: O=[Mo]12(=O)(=O)O[Mo](=O)(=O)(O1)(O2)O[Mo](=O)(=O)(=O)(=O)=O

InChI

• InChI 1.03: InChI=1S/3Mo.14O

InChIKey

• InChI 1.03: VGYKEVLINQLXTN-UHFFFAOYSA-N

SYSTEMATIC NAME

• OpenEye OEToolkits 1.9.2: pentakis(oxidanylidene)-[[1,1,1,3,3-pentakis(oxidanylidene)-2,4,5-trioxa-1$l^{9},3$l^{8}-dimolybdabicyclo[1.1.1]pentan-3-yl]oxy]molybdenum

PDB entries

Showing all 1 items

PDB-4bvp:
Legionella pneumophila NTPDase1 crystal form II (closed) in complex with heptamolybdate and octamolybdate