data_A1JGJ
# 
_chem_comp.id                                    A1JGJ 
_chem_comp.name                                  "Polyoxidovanadate complex" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "O36 V15" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-11 
_chem_comp.pdbx_modified_date                    2025-11-28 
_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                        1340.101 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JGJ 
_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        9RGH 
_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 
A1JGJ V12 V1  V 0 1 N N N N N N 25.553 -51.561 -61.682 25.553 -51.561 -61.682 V12 A1JGJ 1  
A1JGJ V13 V2  V 0 1 N N N N N N 28.188 -52.784 -61.352 28.188 -52.784 -61.352 V13 A1JGJ 2  
A1JGJ V14 V3  V 0 1 N N N N N N 29.978 -54.160 -63.191 29.978 -54.160 -63.191 V14 A1JGJ 3  
A1JGJ V15 V4  V 0 1 N N N N N N 28.089 -55.869 -65.750 28.089 -55.869 -65.750 V15 A1JGJ 4  
A1JGJ V16 V5  V 0 1 N N N N N N 27.882 -55.983 -62.944 27.882 -55.983 -62.944 V16 A1JGJ 5  
A1JGJ V17 V6  V 0 1 N N N N N N 27.429 -53.895 -67.689 27.429 -53.895 -67.689 V17 A1JGJ 6  
A1JGJ V18 V7  V 0 1 N N N N N N 25.252 -55.497 -65.335 25.252 -55.497 -65.335 V18 A1JGJ 7  
A1JGJ V19 V8  V 0 1 N N N N N N 23.777 -53.217 -64.269 23.777 -53.217 -64.269 V19 A1JGJ 8  
A1JGJ V20 V9  V 0 1 N N N N N N 24.606 -52.199 -66.695 24.606 -52.199 -66.695 V20 A1JGJ 9  
A1JGJ V21 V10 V 0 1 N N N N N N 25.254 -49.988 -65.036 25.254 -49.988 -65.036 V21 A1JGJ 10 
A1JGJ V22 V11 V 0 1 N N N N N N 25.051 -54.326 -61.999 25.051 -54.326 -61.999 V22 A1JGJ 11 
A1JGJ V23 V12 V 0 1 N N N N N N 27.205 -49.723 -63.008 27.205 -49.723 -63.008 V23 A1JGJ 12 
A1JGJ V24 V13 V 0 1 N N N N N N 29.638 -52.706 -66.504 29.638 -52.706 -66.504 V24 A1JGJ 13 
A1JGJ V25 V14 V 0 1 N N N N N N 27.677 -50.505 -66.508 27.677 -50.505 -66.508 V25 A1JGJ 14 
A1JGJ V26 V15 V 0 1 N N N N N N 30.110 -51.456 -64.029 30.110 -51.456 -64.029 V26 A1JGJ 15 
A1JGJ O31 O1  O 0 1 N N N N N N 26.336 -53.242 -61.123 26.336 -53.242 -61.123 O31 A1JGJ 16 
A1JGJ O32 O2  O 0 1 N N N N N N 25.363 -50.270 -63.093 25.363 -50.270 -63.093 O32 A1JGJ 17 
A1JGJ O33 O3  O 0 1 N N N N N N 28.726 -52.635 -59.834 28.726 -52.635 -59.834 O33 A1JGJ 18 
A1JGJ O34 O4  O 0 1 N N N N N N 29.746 -52.398 -62.422 29.746 -52.398 -62.422 O34 A1JGJ 19 
A1JGJ O35 O5  O 0 1 N N N N N N 29.231 -55.543 -64.255 29.231 -55.543 -64.255 O35 A1JGJ 20 
A1JGJ O36 O6  O 0 1 N N N N N N 30.397 -53.202 -64.813 30.397 -53.202 -64.813 O36 A1JGJ 21 
A1JGJ O37 O7  O 0 1 N N N N N N 26.312 -55.605 -62.054 26.312 -55.605 -62.054 O37 A1JGJ 22 
A1JGJ O38 O8  O 0 1 N N N N N N 26.531 -55.349 -66.797 26.531 -55.349 -66.797 O38 A1JGJ 23 
A1JGJ O39 O9  O 0 1 N N N N N N 24.321 -53.903 -65.956 24.321 -53.903 -65.956 O39 A1JGJ 24 
A1JGJ O40 O10 O 0 1 N N N N N N 24.062 -51.481 -64.992 24.062 -51.481 -64.992 O40 A1JGJ 25 
A1JGJ O41 O11 O 0 1 N N N N N N 24.475 -54.910 -63.648 24.475 -54.910 -63.648 O41 A1JGJ 26 
A1JGJ O42 O12 O 0 1 N N N N N N 27.401 -51.006 -61.646 27.401 -51.006 -61.646 O42 A1JGJ 27 
A1JGJ O43 O13 O 0 1 N N N N N N 24.258 -52.642 -62.556 24.258 -52.642 -62.556 O43 A1JGJ 28 
A1JGJ O44 O14 O 0 1 N N N N N N 28.684 -54.607 -61.871 28.684 -54.607 -61.871 O44 A1JGJ 29 
A1JGJ O45 O15 O 0 1 N N N N N N 27.118 -49.585 -64.868 27.118 -49.585 -64.868 O45 A1JGJ 30 
A1JGJ O46 O16 O 0 1 N N N N N N 28.085 -52.134 -67.496 28.085 -52.134 -67.496 O46 A1JGJ 31 
A1JGJ O47 O17 O 0 1 N N N N N N 26.772 -56.340 -64.422 26.772 -56.340 -64.422 O47 A1JGJ 32 
A1JGJ O48 O18 O 0 1 N N N N N N 28.999 -54.497 -66.750 28.999 -54.497 -66.750 O48 A1JGJ 33 
A1JGJ O49 O19 O 0 1 N N N N N N 25.818 -53.061 -67.764 25.818 -53.061 -67.764 O49 A1JGJ 34 
A1JGJ O50 O20 O 0 1 N N N N N N 25.764 -50.746 -66.727 25.764 -50.746 -66.727 O50 A1JGJ 35 
A1JGJ O51 O21 O 0 1 N N N N N N 29.366 -50.982 -65.679 29.366 -50.982 -65.679 O51 A1JGJ 36 
A1JGJ O52 O22 O 0 1 N N N N N N 28.986 -50.143 -63.348 28.986 -50.143 -63.348 O52 A1JGJ 37 
A1JGJ O53 O23 O 0 1 N N N N N N 30.915 -52.552 -67.496 30.915 -52.552 -67.496 O53 A1JGJ 38 
A1JGJ O54 O24 O 0 1 N N N N N N 31.571 -50.779 -63.914 31.571 -50.779 -63.914 O54 A1JGJ 39 
A1JGJ O55 O25 O 0 1 N N N N N N 31.383 -54.714 -62.594 31.383 -54.714 -62.594 O55 A1JGJ 40 
A1JGJ O56 O26 O 0 1 N N N N N N 27.246 -48.235 -62.346 27.246 -48.235 -62.346 O56 A1JGJ 41 
A1JGJ O57 O27 O 0 1 N N N N N N 28.132 -49.288 -67.490 28.132 -49.288 -67.490 O57 A1JGJ 42 
A1JGJ O58 O28 O 0 1 N N N N N N 24.434 -48.714 -65.321 24.434 -48.714 -65.321 O58 A1JGJ 43 
A1JGJ O59 O29 O 0 1 N N N N N N 28.587 -57.280 -66.400 28.587 -57.280 -66.400 O59 A1JGJ 44 
A1JGJ O60 O30 O 0 1 N N N N N N 28.317 -57.421 -62.321 28.317 -57.421 -62.321 O60 A1JGJ 45 
A1JGJ O61 O31 O 0 1 N N N N N N 24.294 -56.726 -65.777 24.294 -56.726 -65.777 O61 A1JGJ 46 
A1JGJ O62 O32 O 0 1 N N N N N N 23.365 -51.922 -67.703 23.365 -51.922 -67.703 O62 A1JGJ 47 
A1JGJ O63 O33 O 0 1 N N N N N N 22.173 -53.378 -64.239 22.173 -53.378 -64.239 O63 A1JGJ 48 
A1JGJ O64 O34 O 0 1 N N N N N N 24.884 -51.209 -60.210 24.884 -51.209 -60.210 O64 A1JGJ 49 
A1JGJ O65 O35 O 0 1 N N N N N N 23.898 -54.706 -60.944 23.898 -54.706 -60.944 O65 A1JGJ 50 
A1JGJ O66 O36 O 0 1 N N N N N N 27.579 -54.310 -69.248 27.579 -54.310 -69.248 O66 A1JGJ 51 
# 
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 
A1JGJ V12 O31 SING N N 1  
A1JGJ V12 O32 SING N N 2  
A1JGJ V12 O43 SING N N 3  
A1JGJ V12 O42 SING N N 4  
A1JGJ V12 O64 DOUB N N 5  
A1JGJ V13 O33 DOUB N N 6  
A1JGJ V13 O34 SING N N 7  
A1JGJ V13 O42 SING N N 8  
A1JGJ V13 O44 SING N N 9  
A1JGJ V13 O31 SING N N 10 
A1JGJ V14 O34 SING N N 11 
A1JGJ V14 O35 SING N N 12 
A1JGJ V14 O36 SING N N 13 
A1JGJ V14 O44 SING N N 14 
A1JGJ V14 O55 DOUB N N 15 
A1JGJ V15 O35 SING N N 16 
A1JGJ V15 O38 SING N N 17 
A1JGJ V15 O48 SING N N 18 
A1JGJ V15 O47 SING N N 19 
A1JGJ V15 O59 DOUB N N 20 
A1JGJ V16 O35 SING N N 21 
A1JGJ V16 O37 SING N N 22 
A1JGJ V16 O44 SING N N 23 
A1JGJ V16 O47 SING N N 24 
A1JGJ V16 O60 DOUB N N 25 
A1JGJ V17 O38 SING N N 26 
A1JGJ V17 O46 SING N N 27 
A1JGJ V17 O48 SING N N 28 
A1JGJ V17 O49 SING N N 29 
A1JGJ V17 O66 DOUB N N 30 
A1JGJ V18 O38 SING N N 31 
A1JGJ V18 O39 SING N N 32 
A1JGJ V18 O41 SING N N 33 
A1JGJ V18 O47 SING N N 34 
A1JGJ V18 O61 DOUB N N 35 
A1JGJ V19 O39 SING N N 36 
A1JGJ V19 O40 SING N N 37 
A1JGJ V19 O41 SING N N 38 
A1JGJ V19 O43 SING N N 39 
A1JGJ V19 O63 DOUB N N 40 
A1JGJ V20 O39 SING N N 41 
A1JGJ V20 O40 SING N N 42 
A1JGJ V20 O49 SING N N 43 
A1JGJ V20 O50 SING N N 44 
A1JGJ V20 O62 DOUB N N 45 
A1JGJ V21 O32 SING N N 46 
A1JGJ V21 O40 SING N N 47 
A1JGJ V21 O45 SING N N 48 
A1JGJ V21 O50 SING N N 49 
A1JGJ V21 O58 DOUB N N 50 
A1JGJ V22 O31 SING N N 51 
A1JGJ V22 O37 SING N N 52 
A1JGJ V22 O41 SING N N 53 
A1JGJ V22 O43 SING N N 54 
A1JGJ V22 O65 DOUB N N 55 
A1JGJ V23 O32 SING N N 56 
A1JGJ V23 O42 SING N N 57 
A1JGJ V23 O45 SING N N 58 
A1JGJ V23 O52 SING N N 59 
A1JGJ V23 O56 DOUB N N 60 
A1JGJ V24 O36 SING N N 61 
A1JGJ V24 O46 SING N N 62 
A1JGJ V24 O48 SING N N 63 
A1JGJ V24 O51 SING N N 64 
A1JGJ V24 O53 DOUB N N 65 
A1JGJ V25 O45 SING N N 66 
A1JGJ V25 O46 SING N N 67 
A1JGJ V25 O50 SING N N 68 
A1JGJ V25 O51 SING N N 69 
A1JGJ V25 O57 DOUB N N 70 
A1JGJ V26 O34 SING N N 71 
A1JGJ V26 O36 SING N N 72 
A1JGJ V26 O51 SING N N 73 
A1JGJ V26 O52 SING N N 74 
A1JGJ V26 O54 DOUB N N 75 
# 
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 
A1JGJ InChI            InChI                1.06  InChI=1S/36O.15V                                                                                                                                                                                                 
A1JGJ InChIKey         InChI                1.06  MLPKQJKZYNCEKM-UHFFFAOYSA-N                                                                                                                                                                                      
A1JGJ SMILES_CANONICAL CACTVS               3.385 "O=[V]1O[V](=O)O[V]2(=O)O[V]3(=O)O[V](=O)(O1)O[V]4(=O)O[V](=O)O[V](=O)(O[V]5(=O)O[V](=O)(O4)O5)O[V]6(=O)O[V](=O)(O3)O[V](=O)(O2)O[V]7(=O)O[V](=O)(O6)O7"                                                         
A1JGJ SMILES           CACTVS               3.385 "O=[V]1O[V](=O)O[V]2(=O)O[V]3(=O)O[V](=O)(O1)O[V]4(=O)O[V](=O)O[V](=O)(O[V]5(=O)O[V](=O)(O4)O5)O[V]6(=O)O[V](=O)(O3)O[V](=O)(O2)O[V]7(=O)O[V](=O)(O6)O7"                                                         
A1JGJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "O=[V]123O[V]45(=O)O6[V]78(=O)O1[V]91(=O)O7[V]7%10(=O)O9[V]9%11(=O)O7[V]7%12(=O)O9[V]9%13(=O)O%11[V]%11(=O)(O12)O3[V]1(=O)(O%119)O4[V]23(=O)O1[V]1(=O)(O%13)O7[V]4(=O)(O12)O%12[V]1(=O)(O%10)O8[V]6(=O)(O53)O14" 
A1JGJ SMILES           "OpenEye OEToolkits" 2.0.7 "O=[V]123O[V]45(=O)O6[V]78(=O)O1[V]91(=O)O7[V]7%10(=O)O9[V]9%11(=O)O7[V]7%12(=O)O9[V]9%13(=O)O%11[V]%11(=O)(O12)O3[V]1(=O)(O%119)O4[V]23(=O)O1[V]1(=O)(O%13)O7[V]4(=O)(O12)O%12[V]1(=O)(O%10)O8[V]6(=O)(O53)O14" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JGJ "Create component" 2025-06-11 PDBE 
A1JGJ "Initial release"  2025-12-03 RCSB 
# 
