data_A1H8D
# 
_chem_comp.id                                    A1H8D 
_chem_comp.name                                  "Polyoxidovanadate complex" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "O33 V15" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    6 
_chem_comp.pdbx_initial_date                     2024-04-15 
_chem_comp.pdbx_modified_date                    2024-06-21 
_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                        1292.103 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H8D 
_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        9EX2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H8D V12 V1  V 4  1 N N N N N N 15.192 -26.740 -4.138  15.192 -26.740 -4.138  V12 A1H8D 1  
A1H8D V13 V2  V 4  1 N N N N N N 13.933 -27.654 -6.527  13.933 -27.654 -6.527  V13 A1H8D 2  
A1H8D V14 V3  V 4  1 N N N N N N 15.181 -28.520 -8.945  15.181 -28.520 -8.945  V14 A1H8D 3  
A1H8D V15 V4  V 4  1 N N N N N N 18.250 -26.755 -9.607  18.250 -26.755 -9.607  V15 A1H8D 4  
A1H8D V16 V5  V 4  1 N N N N N N 15.703 -25.748 -8.946  15.703 -25.748 -8.946  V16 A1H8D 5  
A1H8D V17 V6  V 4  1 N N N N N N 20.237 -28.096 -8.098  20.237 -28.096 -8.098  V17 A1H8D 6  
A1H8D V18 V7  V 4  1 N N N N N N 18.877 -24.852 -7.506  18.877 -24.852 -7.506  V18 A1H8D 7  
A1H8D V19 V8  V 4  1 N N N N N N 18.216 -24.973 -4.708  18.216 -24.973 -4.708  V19 A1H8D 8  
A1H8D V20 V9  V 4  1 N N N N N N 20.248 -26.957 -4.949  20.248 -26.957 -4.949  V20 A1H8D 9  
A1H8D V21 V10 V 4  1 N N N N N N 18.261 -28.349 -3.508  18.261 -28.349 -3.508  V21 A1H8D 10 
A1H8D V22 V11 V 4  1 N N N N N N 15.726 -24.667 -5.846  15.726 -24.667 -5.846  V22 A1H8D 11 
A1H8D V23 V12 V 4  1 N N N N N N 15.752 -29.480 -4.080  15.752 -29.480 -4.080  V23 A1H8D 12 
A1H8D V24 V13 V 4  1 N N N N N N 18.329 -30.176 -8.348  18.329 -30.176 -8.348  V24 A1H8D 13 
A1H8D V25 V14 V 4  1 N N N N N N 18.908 -30.215 -5.567  18.908 -30.215 -5.567  V25 A1H8D 14 
A1H8D V26 V15 V 4  1 N N N N N N 15.815 -30.675 -7.267  15.815 -30.675 -7.267  V26 A1H8D 15 
A1H8D O31 O1  O -2 1 N N N N N N 14.350 -25.976 -5.688  14.350 -25.976 -5.688  O31 A1H8D 16 
A1H8D O32 O2  O -2 1 N N N N N N 16.442 -27.845 -3.335  16.442 -27.845 -3.335  O32 A1H8D 17 
A1H8D O33 O3  O -1 1 N N N N N N 12.311 -27.757 -6.577  12.311 -27.757 -6.577  O33 A1H8D 18 
A1H8D O34 O4  O -2 1 N N N N N N 14.488 -29.314 -7.344  14.488 -29.314 -7.344  O34 A1H8D 19 
A1H8D O35 O5  O -2 1 N N N N N N 16.456 -27.354 -9.690  16.456 -27.354 -9.690  O35 A1H8D 20 
A1H8D O36 O6  O -2 1 N N N N N N 16.532 -29.876 -8.863  16.532 -29.876 -8.863  O36 A1H8D 21 
A1H8D O37 O7  O -2 1 N N N N N N 15.361 -24.612 -7.566  15.361 -24.612 -7.566  O37 A1H8D 22 
A1H8D O38 O8  O -2 1 N N N N N N 19.774 -26.275 -8.500  19.774 -26.275 -8.500  O38 A1H8D 23 
A1H8D O39 O9  O -2 1 N N N N N N 19.729 -25.369 -5.826  19.729 -25.369 -5.826  O39 A1H8D 24 
A1H8D O40 O10 O -2 1 N N N N N N 18.762 -26.534 -3.801  18.762 -26.534 -3.801  O40 A1H8D 25 
A1H8D O41 O11 O -2 1 N N N N N N 17.467 -24.229 -6.310  17.467 -24.229 -6.310  O41 A1H8D 26 
A1H8D O42 O12 O -2 1 N N N N N N 14.456 -28.376 -4.820  14.456 -28.376 -4.820  O42 A1H8D 27 
A1H8D O43 O13 O -2 1 N N N N N N 16.478 -25.381 -4.233  16.478 -25.381 -4.233  O43 A1H8D 28 
A1H8D O44 O14 O -2 1 N N N N N N 14.386 -26.943 -8.249  14.386 -26.943 -8.249  O44 A1H8D 29 
A1H8D O45 O15 O -2 1 N N N N N N 17.537 -29.970 -4.220  17.537 -29.970 -4.220  O45 A1H8D 30 
A1H8D O46 O16 O -2 1 N N N N N N 19.806 -29.710 -7.206  19.806 -29.710 -7.206  O46 A1H8D 31 
A1H8D O47 O17 O -2 1 N N N N N N 17.489 -25.148 -8.861  17.489 -25.148 -8.861  O47 A1H8D 32 
A1H8D O48 O18 O -2 1 N N N N N N 18.812 -28.575 -9.299  18.812 -28.575 -9.299  O48 A1H8D 33 
A1H8D O49 O19 O -2 1 N N N N N N 20.934 -27.506 -6.540  20.934 -27.506 -6.540  O49 A1H8D 34 
A1H8D O50 O20 O -2 1 N N N N N N 19.739 -28.718 -4.672  19.739 -28.718 -4.672  O50 A1H8D 35 
A1H8D O51 O21 O -2 1 N N N N N N 17.599 -30.989 -6.772  17.599 -30.989 -6.772  O51 A1H8D 36 
A1H8D O52 O22 O -2 1 N N N N N N 15.470 -30.650 -5.471  15.470 -30.650 -5.471  O52 A1H8D 37 
A1H8D O53 O23 O -1 1 N N N N N N 18.870 -31.387 -9.282  18.870 -31.387 -9.282  O53 A1H8D 38 
A1H8D O54 O24 O -1 1 N N N N N N 15.129 -32.041 -7.795  15.129 -32.041 -7.795  O54 A1H8D 39 
A1H8D O55 O25 O -1 1 N N N N N N 14.228 -28.983 -10.169 14.228 -28.983 -10.169 O55 A1H8D 40 
A1H8D O56 O26 O -1 1 N N N N N N 15.133 -30.259 -2.804  15.133 -30.259 -2.804  O56 A1H8D 41 
A1H8D O57 O27 O -1 1 N N N N N N 19.745 -31.496 -5.035  19.745 -31.496 -5.035  O57 A1H8D 42 
A1H8D O58 O28 O -1 1 N N N N N N 18.755 -28.710 -2.002  18.755 -28.710 -2.002  O58 A1H8D 43 
A1H8D O59 O29 O -1 1 N N N N N N 18.671 -26.383 -11.129 18.671 -26.383 -11.129 O59 A1H8D 44 
A1H8D O60 O30 O -1 1 N N N N N N 15.049 -25.031 -10.250 15.049 -25.031 -10.250 O60 A1H8D 45 
A1H8D O61 O31 O -1 1 N N N N N N 19.625 -23.493 -7.966  19.625 -23.493 -7.966  O61 A1H8D 46 
A1H8D O62 O32 O -1 1 N N N N N N 21.541 -26.663 -4.025  21.541 -26.663 -4.025  O62 A1H8D 47 
A1H8D O63 O33 O -1 1 N N N N N N 18.632 -23.708 -3.770  18.632 -23.708 -3.770  O63 A1H8D 48 
# 
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 
A1H8D V12 O31 SING N N 1  
A1H8D V12 O32 SING N N 2  
A1H8D V12 O43 SING N N 3  
A1H8D V12 O42 SING N N 4  
A1H8D V13 O33 DOUB N N 5  
A1H8D V13 O34 SING N N 6  
A1H8D V13 O42 SING N N 7  
A1H8D V13 O44 SING N N 8  
A1H8D V13 O31 SING N N 9  
A1H8D V14 O34 SING N N 10 
A1H8D V14 O35 SING N N 11 
A1H8D V14 O36 SING N N 12 
A1H8D V14 O44 SING N N 13 
A1H8D V14 O55 DOUB N N 14 
A1H8D V15 O35 SING N N 15 
A1H8D V15 O38 SING N N 16 
A1H8D V15 O48 SING N N 17 
A1H8D V15 O47 SING N N 18 
A1H8D V15 O59 DOUB N N 19 
A1H8D V16 O35 SING N N 20 
A1H8D V16 O37 SING N N 21 
A1H8D V16 O44 SING N N 22 
A1H8D V16 O47 SING N N 23 
A1H8D V16 O60 DOUB N N 24 
A1H8D V17 O38 SING N N 25 
A1H8D V17 O46 SING N N 26 
A1H8D V17 O48 SING N N 27 
A1H8D V17 O49 SING N N 28 
A1H8D V18 O38 SING N N 29 
A1H8D V18 O39 SING N N 30 
A1H8D V18 O41 SING N N 31 
A1H8D V18 O47 SING N N 32 
A1H8D V18 O61 DOUB N N 33 
A1H8D V19 O39 SING N N 34 
A1H8D V19 O40 SING N N 35 
A1H8D V19 O41 SING N N 36 
A1H8D V19 O43 SING N N 37 
A1H8D V19 O63 DOUB N N 38 
A1H8D V20 O39 SING N N 39 
A1H8D V20 O40 SING N N 40 
A1H8D V20 O49 SING N N 41 
A1H8D V20 O50 SING N N 42 
A1H8D V20 O62 DOUB N N 43 
A1H8D V21 O32 SING N N 44 
A1H8D V21 O40 SING N N 45 
A1H8D V21 O45 SING N N 46 
A1H8D V21 O50 SING N N 47 
A1H8D V21 O58 DOUB N N 48 
A1H8D V22 O31 SING N N 49 
A1H8D V22 O37 SING N N 50 
A1H8D V22 O41 SING N N 51 
A1H8D V22 O43 SING N N 52 
A1H8D V23 O32 SING N N 53 
A1H8D V23 O42 SING N N 54 
A1H8D V23 O45 SING N N 55 
A1H8D V23 O52 SING N N 56 
A1H8D V23 O56 DOUB N N 57 
A1H8D V24 O36 SING N N 58 
A1H8D V24 O46 SING N N 59 
A1H8D V24 O48 SING N N 60 
A1H8D V24 O51 SING N N 61 
A1H8D V24 O53 DOUB N N 62 
A1H8D V25 O45 SING N N 63 
A1H8D V25 O46 SING N N 64 
A1H8D V25 O50 SING N N 65 
A1H8D V25 O51 SING N N 66 
A1H8D V25 O57 DOUB N N 67 
A1H8D V26 O34 SING N N 68 
A1H8D V26 O36 SING N N 69 
A1H8D V26 O51 SING N N 70 
A1H8D V26 O52 SING N N 71 
A1H8D V26 O54 DOUB N N 72 
# 
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 
A1H8D InChI            InChI                1.06  InChI=1S/33O.15V/q21*-2;12*-1;15*+4                                                                                                                                                                                                                                                                                                                    
A1H8D InChIKey         InChI                1.06  DLKKHOPCDYTIQY-UHFFFAOYSA-N                                                                                                                                                                                                                                                                                                                            
A1H8D SMILES_CANONICAL CACTVS               3.385 "[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O--]1[V+4][O--][V+4]1[O--][V+4]2[O--][V+4]3[O--][V+4][O--][V+4]4[O--][V+4]([O--]4)[O--][V+4]([O--]3)[O--][V+4]5[O--][V+4][O--][V+4]67[O--][V+4]([O--][V+4][O--][V+4]([O--][V+4]([O--]5)[O--]6)[O--]7)[O--]2"                                                                             
A1H8D SMILES           CACTVS               3.385 "[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O--]1[V+4][O--][V+4]1[O--][V+4]2[O--][V+4]3[O--][V+4][O--][V+4]4[O--][V+4]([O--]4)[O--][V+4]([O--]3)[O--][V+4]5[O--][V+4][O--][V+4]67[O--][V+4]([O--][V+4][O--][V+4]([O--][V+4]([O--]5)[O--]6)[O--]7)[O--]2"                                                                             
A1H8D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[O-]=[V+4]123[O-2][V+4]45[O-2]6[V+4]78[O-2]4[V+4]94(=[O-])[O-2]7[V+4]7%10(=[O-])[O-2]8[V+4]8%11(=[O-])[O-2]7[V+4]7%12(=[O-])[O-2]8[V+4]8%13(=[O-])[O-2]%11[V+4]66(=[O-])[O-2]5[V+4]5(=[O-])([O-2]68)[O-2]1[V+4]16(=[O-])[O-2]5[V+4]5([O-2]%13)[O-2]1[V+4]1(=[O-])([O-2]57)[O-2]%12[V+4]5(=[O-])([O-2]%10)[O-2]9[V+4](=[O-])([O-2]42)([O-2]36)[O-2]51" 
A1H8D SMILES           "OpenEye OEToolkits" 2.0.7 "[O-]=[V+4]123[O-2][V+4]45[O-2]6[V+4]78[O-2]4[V+4]94(=[O-])[O-2]7[V+4]7%10(=[O-])[O-2]8[V+4]8%11(=[O-])[O-2]7[V+4]7%12(=[O-])[O-2]8[V+4]8%13(=[O-])[O-2]%11[V+4]66(=[O-])[O-2]5[V+4]5(=[O-])([O-2]68)[O-2]1[V+4]16(=[O-])[O-2]5[V+4]5([O-2]%13)[O-2]1[V+4]1(=[O-])([O-2]57)[O-2]%12[V+4]5(=[O-])([O-2]%10)[O-2]9[V+4](=[O-])([O-2]42)([O-2]36)[O-2]51" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H8D "Create component" 2024-04-15 PDBE 
A1H8D "Modify charge"    2024-06-03 PDBE 
A1H8D "Initial release"  2024-06-26 RCSB 
# 
