data_A1IE4
# 
_chem_comp.id                                    A1IE4 
_chem_comp.name                                  "pentakis(oxidanyl)-oxidanylidene-vanadium" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "H5 O6 V" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-18 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        151.978 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IE4 
_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        9FMY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1IE4 V1 V1 V 0 1 N N N N N N 11.490 10.423 33.743 0.001  0.003  -0.042 V1 A1IE4 1  
A1IE4 O1 O1 O 0 1 N N N N N N 13.146 10.130 33.476 -0.171 0.075  -1.615 O1 A1IE4 2  
A1IE4 O2 O2 O 0 1 N N N N N N 11.304 11.418 32.135 1.442  -1.122 -0.252 O2 A1IE4 3  
A1IE4 O3 O3 O 0 1 N N N N N N 11.621 9.557  35.439 -1.440 1.128  0.168  O3 A1IE4 4  
A1IE4 O4 O4 O 0 1 N N N N N N 11.023 8.722  33.007 1.128  1.456  -0.099 O4 A1IE4 5  
A1IE4 O5 O5 O 0 1 N N N N N N 11.900 11.975 34.758 -1.125 -1.451 0.015  O5 A1IE4 6  
A1IE4 O6 O6 O 0 1 N N N N N N 9.604  10.775 33.926 0.202  -0.081 1.785  O6 A1IE4 7  
A1IE4 H1 H1 H 0 1 N N N N N N 12.140 11.454 31.686 1.436  -1.885 0.343  H1 A1IE4 8  
A1IE4 H2 H2 H 0 1 N N N N N N 12.513 9.261  35.576 -2.062 0.846  0.852  H2 A1IE4 9  
A1IE4 H3 H3 H 0 1 N N N N N N 11.811 8.266  32.736 0.812  2.177  -0.660 H3 A1IE4 10 
A1IE4 H4 H4 H 0 1 N N N N N N 12.842 12.091 34.794 -1.924 -1.351 -0.522 H4 A1IE4 11 
A1IE4 H5 H5 H 0 1 N N N N N N 9.352  10.688 34.838 1.116  0.013  2.085  H5 A1IE4 12 
# 
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 
A1IE4 V1 O1 DOUB N N 1  
A1IE4 V1 O2 SING N N 2  
A1IE4 V1 O3 SING N N 3  
A1IE4 V1 O4 SING N N 4  
A1IE4 V1 O5 SING N N 5  
A1IE4 V1 O6 SING N N 6  
A1IE4 O2 H1 SING N N 7  
A1IE4 O3 H2 SING N N 8  
A1IE4 O4 H3 SING N N 9  
A1IE4 O5 H4 SING N N 10 
A1IE4 O6 H5 SING N N 11 
# 
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 
A1IE4 InChI            InChI                1.06  InChI=1S/5H2O.O.V/h5*1H2;;/q;;;;;;+5/p-5 
A1IE4 InChIKey         InChI                1.06  ATXXLVSGXWLBMS-UHFFFAOYSA-I              
A1IE4 SMILES_CANONICAL CACTVS               3.385 "O[V](O)(O)(O)(O)=O"                     
A1IE4 SMILES           CACTVS               3.385 "O[V](O)(O)(O)(O)=O"                     
A1IE4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "O[V](=O)(O)(O)(O)O"                     
A1IE4 SMILES           "OpenEye OEToolkits" 2.0.7 "O[V](=O)(O)(O)(O)O"                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IE4 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "pentakis(oxidanyl)-oxidanylidene-vanadium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IE4 "Create component" 2024-06-18 PDBE 
A1IE4 "Initial release"  2025-04-16 RCSB 
# 
