data_V4O
# 
_chem_comp.id                                    V4O 
_chem_comp.name                                  CYCLO-TETRAMETAVANADATE 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "O12 V4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    -4 
_chem_comp.pdbx_initial_date                     2000-07-20 
_chem_comp.pdbx_modified_date                    2025-11-10 
_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                        395.759 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     V4O 
_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        1L7V 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
V4O V1  V1  V 0  1 N N N N N N 87.276 53.347 59.604 0.007  -2.134 0.006  V1  V4O 1  
V4O O0  O1  O 0  1 N N N N N N 87.665 54.802 59.128 1.075  -2.967 1.053  O0  V4O 2  
V4O O1  O2  O -1 1 N N N N N N 88.527 52.429 59.108 -0.755 -3.257 -1.037 O1  V4O 3  
V4O V2  V2  V 0  1 N N N N N N 84.243 51.980 58.896 2.188  0.043  -0.015 V2  V4O 4  
V4O O2  O3  O 0  1 N N N N N N 82.968 52.985 58.668 3.067  -1.013 1.005  O2  V4O 5  
V4O O3  O4  O 0  1 N N N N N N 85.749 52.798 58.842 0.962  -0.920 -1.000 O3  V4O 6  
V4O O4  O5  O -1 1 N N N N N N 84.199 50.878 57.717 3.262  0.859  -1.069 O4  V4O 7  
V4O V3  V3  V 0  1 N N N N N N 83.943 51.198 62.281 -0.058 2.175  0.126  V3  V4O 8  
V4O O5  O6  O 0  1 N N N N N N 82.692 52.117 62.778 0.136  3.854  0.395  O5  V4O 9  
V4O O6  O7  O 0  1 N N N N N N 84.071 51.236 60.533 1.268  1.267  1.003  O6  V4O 10 
V4O O7  O8  O -1 1 N N N N N N 83.553 49.743 62.758 0.052  1.855  -1.552 O7  V4O 11 
V4O V4  V4  V 0  1 N N N N N N 86.974 52.564 62.989 -2.228 0.003  0.096  V4  V4O 12 
V4O O8  O9  O 0  1 N N N N N N 85.470 51.747 63.044 -1.714 1.648  0.738  O8  V4O 13 
V4O O9  O10 O 0  1 N N N N N N 87.147 53.308 61.354 -1.265 -1.270 0.999  O9  V4O 14 
V4O O10 O11 O 0  1 N N N N N N 87.019 53.667 64.169 -3.901 -0.232 0.372  O10 V4O 15 
V4O O11 O12 O -1 1 N N N N N N 88.250 51.560 63.216 -1.896 -0.097 -1.580 O11 V4O 16 
# 
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 
V4O O4 V2  SING N N 1  
V4O O2 V2  DOUB N N 2  
V4O O3 V2  SING N N 3  
V4O O3 V1  SING N N 4  
V4O V2 O6  SING N N 5  
V4O O1 V1  SING N N 6  
V4O O0 V1  DOUB N N 7  
V4O V1 O9  SING N N 8  
V4O O6 V3  SING N N 9  
V4O O9 V4  SING N N 10 
V4O V3 O7  SING N N 11 
V4O V3 O5  DOUB N N 12 
V4O V3 O8  SING N N 13 
V4O V4 O8  SING N N 14 
V4O V4 O11 SING N N 15 
V4O V4 O10 DOUB N N 16 
# 
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 
V4O InChI            InChI                1.06    InChI=1S/12O.4V/q;;;;;;;;4*-1;;;;                          
V4O InChIKey         InChI                1.06    ACTPEXQBEHJTBO-UHFFFAOYSA-N                                
V4O SMILES_CANONICAL CACTVS               3.385   "[O-][V]1(=O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])(=O)O1" 
V4O SMILES           CACTVS               3.385   "[O-][V]1(=O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])(=O)O1" 
V4O SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "[O-][V]1(=O)O[V](=O)(O[V](=O)(O[V](=O)(O1)[O-])[O-])[O-]" 
V4O SMILES           "OpenEye OEToolkits" 3.1.0.0 "[O-][V]1(=O)O[V](=O)(O[V](=O)(O[V](=O)(O1)[O-])[O-])[O-]" 
# 
_pdbx_chem_comp_identifier.comp_id           V4O 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "2,4,6,8-tetrakis(oxidanidyl)-1,3,5,7-tetraoxa-2$l^{5},4$l^{5},6$l^{5},8$l^{5}-tetravanadacyclooctane 2,4,6,8-tetraoxide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
V4O "Create component"   2000-07-20 RCSB 
V4O "Modify descriptor"  2011-06-04 RCSB 
V4O "Modify descriptor"  2011-06-07 RCSB 
V4O "Modify identifier"  2011-06-07 RCSB 
V4O "Other modification" 2025-11-10 RCSB 
# 
