data_J7N
# 
_chem_comp.id                                    J7N 
_chem_comp.name                                  "2,2,4-tris(oxidanyl)-1,3-dioxa-2$l^{4},4$l^{3}-dimolybdacyclobutane" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "H3 Mo2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-02-09 
_chem_comp.pdbx_modified_date                    2019-02-15 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        274.901 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     J7N 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        6H8B 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
J7N MO1 MO1 MO 0 0 N N N 47.423 27.971 18.585 1.367  -0.492 -0.010 MO14 J7N 1  
J7N MO2 MO2 MO 0 0 N N N 46.713 31.230 20.034 -1.275 0.318  0.013  MO15 J7N 2  
J7N O1  O1  O  0 1 N N N 47.174 27.720 16.516 2.223  1.316  -0.018 O143 J7N 3  
J7N O3  O2  O  0 1 N N N 45.978 29.657 18.667 -0.106 -0.544 -1.378 O145 J7N 4  
J7N O4  O3  O  0 1 N N N 47.588 32.076 18.708 -0.097 1.934  0.002  O152 J7N 5  
J7N O5  O4  O  0 1 N N N 45.744 30.436 21.720 -2.453 -1.298 0.024  O153 J7N 6  
J7N O2  O5  O  0 1 N N N 48.285 29.545 20.053 -0.081 -0.542 1.385  O154 J7N 7  
J7N H1  H1  H  0 1 N N N 46.548 28.357 16.192 2.943  1.413  0.619  H1   J7N 8  
J7N H2  H2  H  0 1 N N N 48.023 32.846 19.056 -0.389 2.630  -0.603 H2   J7N 9  
J7N H3  H3  H  0 1 N N N 45.927 30.980 22.477 -3.209 -1.238 -0.576 H3   J7N 10 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
J7N O1  MO1 SING N N 1  
J7N MO1 O3  SING N N 2  
J7N MO1 O2  SING N N 3  
J7N O3  MO2 SING N N 4  
J7N O4  MO2 SING N N 5  
J7N MO2 O2  SING N N 6  
J7N MO2 O5  SING N N 7  
J7N O1  H1  SING N N 8  
J7N O4  H2  SING N N 9  
J7N O5  H3  SING N N 10 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
J7N InChI            InChI                1.03  InChI=1S/2Mo.3H2O.2O/h;;3*1H2;;/q+1;+2;;;;;/p-3 
J7N InChIKey         InChI                1.03  AUVZZTGQIKYYRK-UHFFFAOYSA-K                     
J7N SMILES_CANONICAL CACTVS               3.385 "O[Mo]1O[Mo](O)(O)O1"                           
J7N SMILES           CACTVS               3.385 "O[Mo]1O[Mo](O)(O)O1"                           
J7N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "O[Mo]1O[Mo](O1)(O)O"                           
J7N SMILES           "OpenEye OEToolkits" 2.0.7 "O[Mo]1O[Mo](O1)(O)O"                           
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
J7N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2,2,4-tris(oxidanyl)-1,3-dioxa-2$l^{4},4$l^{3}-dimolybdacyclobutane" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
J7N "Create component" 2019-02-09 RCSB 
J7N "Initial release"  2019-02-20 RCSB 
#