data_A1JAD
# 
_chem_comp.id                                    A1JAD 
_chem_comp.name                                  "Manganese substituted Wells-Dawson polyoxometalate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "H2 Mn O61 P2 W17" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    9 
_chem_comp.pdbx_initial_date                     2025-04-07 
_chem_comp.pdbx_modified_date                    2025-09-12 
_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                        4220.145 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JAD 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        9QSQ 
_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 
A1JAD O11 O1  O  2 1 N N N N N N -20.542 -20.493 -1.256 ? ? ? O11 A1JAD 1  
A1JAD O1  O2  O  1 1 N N N N N N -22.410 -20.718 0.423  ? ? ? O1  A1JAD 2  
A1JAD O10 O3  O  1 1 N N N N N N -20.495 -22.378 0.370  ? ? ? O10 A1JAD 3  
A1JAD O12 O4  O  0 1 N N N N N N -22.732 -22.885 -3.990 ? ? ? O12 A1JAD 4  
A1JAD O13 O5  O  0 1 N N N N N N -21.886 -26.253 -0.259 ? ? ? O13 A1JAD 5  
A1JAD O14 O6  O  0 1 N N N N N N -25.166 -25.477 -1.972 ? ? ? O14 A1JAD 6  
A1JAD O15 O7  O  0 1 N N N N N N -22.723 -18.587 -1.374 ? ? ? O15 A1JAD 7  
A1JAD O16 O8  O  0 1 N N N N N N -24.891 -22.981 -2.382 ? ? ? O16 A1JAD 8  
A1JAD O17 O9  O  0 1 N N N N N N -26.705 -25.303 3.993  ? ? ? O17 A1JAD 9  
A1JAD O18 O10 O  0 1 N N N N N N -24.858 -21.157 -4.348 ? ? ? O18 A1JAD 10 
A1JAD O19 O11 O  0 1 N N N N N N -25.256 -18.000 -0.728 ? ? ? O19 A1JAD 11 
A1JAD O2  O12 O  0 1 N N N N N N -24.425 -20.502 -1.620 ? ? ? O2  A1JAD 12 
A1JAD O20 O13 O  0 1 N N N N N N -18.389 -22.415 -1.570 ? ? ? O20 A1JAD 13 
A1JAD O21 O14 O  0 1 N N N N N N -25.654 -21.224 3.347  ? ? ? O21 A1JAD 14 
A1JAD O22 O15 O  0 1 N N N N N N -28.773 -25.285 1.942  ? ? ? O22 A1JAD 15 
A1JAD O23 O16 O  0 1 N N N N N N -20.134 -24.301 -1.709 ? ? ? O23 A1JAD 16 
A1JAD O24 O17 O  0 1 N N N N N N -17.440 -24.842 -0.662 ? ? ? O24 A1JAD 17 
A1JAD O25 O18 O  0 1 N N N N N N -20.078 -17.933 -1.580 ? ? ? O25 A1JAD 18 
A1JAD O26 O19 O  0 1 N N N N N N -22.503 -20.210 -3.408 ? ? ? O26 A1JAD 19 
A1JAD O27 O20 O  0 1 N N N N N N -17.589 -21.204 -3.938 ? ? ? O27 A1JAD 20 
A1JAD O28 O21 O  1 1 N N N N N N -24.017 -24.285 0.049  ? ? ? O28 A1JAD 21 
A1JAD O29 O22 O  1 1 N N N N N N -24.749 -25.120 2.327  ? ? ? O29 A1JAD 22 
A1JAD O2L O23 O  0 1 N N N N N N -20.610 -20.674 2.659  ? ? ? O2L A1JAD 23 
A1JAD O3  O24 O  0 1 N N N N N N -23.429 -27.576 -2.322 ? ? ? O3  A1JAD 24 
A1JAD O30 O25 O  0 1 N N N N N N -26.683 -25.056 0.186  ? ? ? O30 A1JAD 25 
A1JAD O31 O26 O  1 1 N N N N N N -24.157 -22.671 1.965  ? ? ? O31 A1JAD 26 
A1JAD O32 O27 O  0 1 N N N N N N -27.708 -20.864 1.313  ? ? ? O32 A1JAD 27 
A1JAD O33 O28 O  0 1 N N N N N N -27.422 -24.094 -2.162 ? ? ? O33 A1JAD 28 
A1JAD O34 O29 O  0 1 N N N N N N -26.217 -22.426 -0.152 ? ? ? O34 A1JAD 29 
A1JAD O35 O30 O  0 1 N N N N N N -21.721 -17.464 -3.719 ? ? ? O35 A1JAD 30 
A1JAD O36 O31 O  0 1 N N N N N N -26.569 -27.076 1.967  ? ? ? O36 A1JAD 31 
A1JAD O3L O32 O  0 1 N N N N N N -20.025 -27.769 1.238  ? ? ? O3L A1JAD 32 
A1JAD O4  O33 O  0 1 N N N N N N -26.816 -23.327 2.194  ? ? ? O4  A1JAD 33 
A1JAD O4L O34 O  0 1 N N N N N N -24.767 -23.402 4.583  ? ? ? O4L A1JAD 34 
A1JAD O5  O35 O  0 1 N N N N N N -25.111 -20.215 0.882  ? ? ? O5  A1JAD 35 
A1JAD O5L O36 O  0 1 N N N N N N -23.116 -20.267 3.169  ? ? ? O5L A1JAD 36 
A1JAD O6  O37 O  0 1 N N N N N N -23.250 -18.366 1.243  ? ? ? O6  A1JAD 37 
A1JAD O7  O38 O  0 1 N N N N N N -19.748 -25.017 0.758  ? ? ? O7  A1JAD 38 
A1JAD O7L O39 O  0 1 N N N N N N -22.586 -24.923 -2.502 ? ? ? O7L A1JAD 39 
A1JAD O8  O40 O  0 1 N N N N N N -24.387 -27.117 0.116  ? ? ? O8  A1JAD 40 
A1JAD O8L O41 O  0 1 N N N N N N -22.547 -27.256 2.155  ? ? ? O8L A1JAD 41 
A1JAD O9  O42 O  0 1 N N N N N N -18.025 -19.815 -1.617 ? ? ? O9  A1JAD 42 
A1JAD O9L O43 O  0 1 N N N N N N -19.888 -19.600 -3.638 ? ? ? O9L A1JAD 43 
A1JAD OAL O44 O  1 1 N N N N N N -22.142 -22.327 -1.548 ? ? ? OAL A1JAD 44 
A1JAD OBL O45 O  0 1 N N N N N N -18.061 -22.992 1.140  ? ? ? OBL A1JAD 45 
A1JAD OCL O46 O  0 1 N N N N N N -20.503 -25.816 3.220  ? ? ? OCL A1JAD 46 
A1JAD OEL O47 O  0 1 N N N N N N -20.537 -18.682 0.981  ? ? ? OEL A1JAD 47 
A1JAD OFL O48 O  0 1 N N N N N N -19.956 -23.194 3.109  ? ? ? OFL A1JAD 48 
A1JAD OGL O49 O  0 1 N N N N N N -17.945 -21.383 3.378  ? ? ? OGL A1JAD 49 
A1JAD OHL O50 O  0 1 N N N N N N -21.468 -18.128 3.468  ? ? ? OHL A1JAD 50 
A1JAD OIL O51 O  0 1 N N N N N N -20.127 -22.357 -3.524 ? ? ? OIL A1JAD 51 
A1JAD OJL O52 O  0 1 N N N N N N -25.029 -25.529 6.336  ? ? ? OJL A1JAD 52 
A1JAD OKL O53 O  0 1 N N N N N N -20.739 -24.835 -4.417 ? ? ? OKL A1JAD 53 
A1JAD OLL O54 O  0 1 N N N N N N -18.590 -20.381 0.903  ? ? ? OLL A1JAD 54 
A1JAD OML O55 O  1 1 N N N N N N -22.341 -24.424 1.909  ? ? ? OML A1JAD 55 
A1JAD ONL O56 O  0 1 N N N N N N -22.897 -25.179 4.497  ? ? ? ONL A1JAD 56 
A1JAD OOL O57 O  0 1 N N N N N N -24.031 -21.031 5.639  ? ? ? OOL A1JAD 57 
A1JAD OPL O58 O  0 1 N N N N N N -20.543 -24.433 5.526  ? ? ? OPL A1JAD 58 
A1JAD OQL O59 O  0 1 N N N N N N -22.297 -22.651 4.175  ? ? ? OQL A1JAD 59 
A1JAD ORL O60 O  0 1 N N N N N N -17.887 -17.731 0.133  ? ? ? ORL A1JAD 60 
A1JAD OSL O61 O  0 1 N N N N N N -24.647 -27.144 4.120  ? ? ? OSL A1JAD 61 
A1JAD P1  P1  P  0 1 N N N N N N -21.439 -21.505 -0.458 ? ? ? P1  A1JAD 62 
A1JAD P2  P2  P  0 1 N N N N N N -23.765 -24.091 1.534  ? ? ? P2  A1JAD 63 
A1JAD W1  W1  W  0 1 N N N N N N -26.245 -21.665 1.577  ? ? ? W1  A1JAD 64 
A1JAD W1L W2  W  0 1 N N N N N N -23.990 -21.772 4.127  ? ? ? W1L A1JAD 65 
A1JAD W2  W3  W  0 1 N N N N N N -18.869 -23.883 -0.377 ? ? ? W2  A1JAD 66 
A1JAD W2L W4  W  0 1 N N N N N N -21.291 -23.850 -3.121 ? ? ? W2L A1JAD 67 
A1JAD W3  W5  W  0 1 N N N N N N -24.134 -19.224 -0.248 ? ? ? W3  A1JAD 68 
A1JAD W3L W6  W  0 1 N N N N N N -21.888 -19.286 2.254  ? ? ? W3L A1JAD 69 
A1JAD W4  W7  W  0 1 N N N N N N -25.992 -24.001 -1.216 ? ? ? W4  A1JAD 70 
A1JAD W4L W8  W  0 1 N N N N N N -21.266 -24.272 3.995  ? ? ? W4L A1JAD 71 
A1JAD W5  W9  W  0 1 N N N N N N -23.515 -26.233 -1.249 ? ? ? W5  A1JAD 72 
A1JAD W5L W10 W  0 1 N N N N N N -21.088 -26.416 1.460  ? ? ? W5L A1JAD 73 
A1JAD W6  W11 W  0 1 N N N N N N -23.827 -21.595 -3.065 ? ? ? W6  A1JAD 74 
A1JAD W6L W12 W  0 1 N N N N N N -19.098 -21.764 2.184  ? ? ? W6L A1JAD 75 
A1JAD W7  W13 W  0 1 N N N N N N -18.879 -21.089 -2.848 ? ? ? W7  A1JAD 76 
A1JAD W8  W14 W  0 1 N N N N N N -21.378 -18.822 -2.738 ? ? ? W8  A1JAD 77 
A1JAD W8L W15 W  0 1 N N N N N N -19.054 -18.939 -0.273 ? ? ? W8L A1JAD 78 
A1JAD W9  W16 W  0 1 N N N N N N -27.073 -25.302 2.063  ? ? ? W9  A1JAD 79 
A1JAD W9L W17 W  0 1 N N N N N N -24.860 -25.393 4.649  ? ? ? W9L A1JAD 80 
A1JAD MN1 MN1 MN 0 0 N N N N N N -24.546 -27.513 2.098  ? ? ? MN1 A1JAD 81 
A1JAD H1  H1  H  0 1 N N N N N N ?       ?       ?      ? ? ? H1  A1JAD 82 
A1JAD H2  H2  H  0 1 N N N N N N ?       ?       ?      ? ? ? H2  A1JAD 83 
# 
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 
A1JAD O11 P1  SING N N 1   
A1JAD O11 W7  SING N N 2   
A1JAD O11 W8  SING N N 3   
A1JAD O11 W8L SING N N 4   
A1JAD O1  P1  SING N N 5   
A1JAD O1  W3  SING N N 6   
A1JAD O1  W3L SING N N 7   
A1JAD O10 P1  SING N N 8   
A1JAD O10 W2  SING N N 9   
A1JAD O10 W6L SING N N 10  
A1JAD O12 W2L SING N N 11  
A1JAD O12 W6  SING N N 12  
A1JAD O13 W5  SING N N 13  
A1JAD O13 W5L SING N N 14  
A1JAD O14 W4  SING N N 15  
A1JAD O14 W5  SING N N 16  
A1JAD O15 W3  SING N N 17  
A1JAD O15 W8  SING N N 18  
A1JAD O16 W4  SING N N 19  
A1JAD O16 W6  SING N N 20  
A1JAD O17 W9  SING N N 21  
A1JAD O17 W9L SING N N 22  
A1JAD O18 W6  DOUB N N 23  
A1JAD O19 W3  DOUB N N 24  
A1JAD O2  W3  SING N N 25  
A1JAD O2  W6  SING N N 26  
A1JAD O20 W2  SING N N 27  
A1JAD O20 W7  SING N N 28  
A1JAD O21 W1  SING N N 29  
A1JAD O21 W1L SING N N 30  
A1JAD O22 W9  DOUB N N 31  
A1JAD O23 W2  SING N N 32  
A1JAD O23 W2L SING N N 33  
A1JAD O24 W2  DOUB N N 34  
A1JAD O25 W8  SING N N 35  
A1JAD O25 W8L SING N N 36  
A1JAD O26 W6  SING N N 37  
A1JAD O26 W8  SING N N 38  
A1JAD O27 W7  DOUB N N 39  
A1JAD O28 P2  SING N N 40  
A1JAD O28 W4  SING N N 41  
A1JAD O28 W5  SING N N 42  
A1JAD O29 P2  SING N N 43  
A1JAD O29 W9  SING N N 44  
A1JAD O29 W9L SING N N 45  
A1JAD O2L W3L SING N N 46  
A1JAD O2L W6L SING N N 47  
A1JAD O3  W5  DOUB N N 48  
A1JAD O30 W4  SING N N 49  
A1JAD O30 W9  SING N N 50  
A1JAD O31 P2  SING N N 51  
A1JAD O31 W1  SING N N 52  
A1JAD O31 W1L SING N N 53  
A1JAD O32 W1  DOUB N N 54  
A1JAD O33 W4  DOUB N N 55  
A1JAD O34 W1  SING N N 56  
A1JAD O34 W4  SING N N 57  
A1JAD O35 W8  DOUB N N 58  
A1JAD O36 W9  SING N N 59  
A1JAD O36 MN1 SING N N 60  
A1JAD O3L W5L DOUB N N 61  
A1JAD O4  W1  SING N N 62  
A1JAD O4  W9  SING N N 63  
A1JAD O4L W1L SING N N 64  
A1JAD O4L W9L SING N N 65  
A1JAD O5  W1  SING N N 66  
A1JAD O5  W3  SING N N 67  
A1JAD O5L W1L SING N N 68  
A1JAD O5L W3L SING N N 69  
A1JAD O6  W3  SING N N 70  
A1JAD O6  W3L SING N N 71  
A1JAD O7  W2  SING N N 72  
A1JAD O7  W5L SING N N 73  
A1JAD O7L W2L SING N N 74  
A1JAD O7L W5  SING N N 75  
A1JAD O8  W5  SING N N 76  
A1JAD O8  MN1 SING N N 77  
A1JAD O8L W5L SING N N 78  
A1JAD O8L MN1 SING N N 79  
A1JAD O9  W7  SING N N 80  
A1JAD O9  W8L SING N N 81  
A1JAD O9L W7  SING N N 82  
A1JAD O9L W8  SING N N 83  
A1JAD OAL P1  SING N N 84  
A1JAD OAL W2L SING N N 85  
A1JAD OAL W6  SING N N 86  
A1JAD OBL W2  SING N N 87  
A1JAD OBL W6L SING N N 88  
A1JAD OCL W4L SING N N 89  
A1JAD OCL W5L SING N N 90  
A1JAD OEL W3L SING N N 91  
A1JAD OEL W8L SING N N 92  
A1JAD OFL W4L SING N N 93  
A1JAD OFL W6L SING N N 94  
A1JAD OGL W6L DOUB N N 95  
A1JAD OHL W3L DOUB N N 96  
A1JAD OIL W2L SING N N 97  
A1JAD OIL W7  SING N N 98  
A1JAD OJL W9L DOUB N N 99  
A1JAD OKL W2L DOUB N N 100 
A1JAD OLL W6L SING N N 101 
A1JAD OLL W8L SING N N 102 
A1JAD OML P2  SING N N 103 
A1JAD OML W4L SING N N 104 
A1JAD OML W5L SING N N 105 
A1JAD ONL W4L SING N N 106 
A1JAD ONL W9L SING N N 107 
A1JAD OOL W1L DOUB N N 108 
A1JAD OPL W4L DOUB N N 109 
A1JAD OQL W1L SING N N 110 
A1JAD OQL W4L SING N N 111 
A1JAD ORL W8L DOUB N N 112 
A1JAD OSL W9L SING N N 113 
A1JAD OSL MN1 SING N N 114 
A1JAD P1  H1  SING N N 115 
A1JAD P2  H2  SING N N 116 
# 
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 
A1JAD InChI            InChI                1.06  "InChI=1S/Mn.2HO4P.53O.17W/c;2*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;2*5H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;+4;+5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;"                                                                                                                                                       
A1JAD InChIKey         InChI                1.06  IJYRNUIESFHHEN-UHFFFAOYSA-N                                                                                                                                                                                                                                                                                                                                                                                                      
A1JAD SMILES_CANONICAL CACTVS               3.385 "O=[W]1234O[Mn]56O[W]78(=O)(O1)O[W]9%10%11(=O)O[W]%12%13(=O)(O5)O[W]%14%15(=O)(O6)O[W]%16%17(=O)(O2)O[W]%18%19(=O)(O3)O[W](=O)(O7)(O9)(O[W]%20%21%22(=O)O[W]%23%24(=O)(O%10)O[W]%25%26(=O)(O%12)O[W]%27%28(=O)(O%14)O[W]%29%30(=O)(O%16)O[W]%31(=O)(O%18)(O%20)O[W]%32%33(=O)(O%29)O[W]%34(=O)(O%27)(O%25)O[W](=O)(O%23)(O%21)(O%32)[O++]%33%34[PH]([O+]%28%30)([O+]%24%26)[O+]%22%31)[O+]%19[PH]([O+]48)([O+]%15%17)[O+]%11%13" 
A1JAD SMILES           CACTVS               3.385 "O=[W]1234O[Mn]56O[W]78(=O)(O1)O[W]9%10%11(=O)O[W]%12%13(=O)(O5)O[W]%14%15(=O)(O6)O[W]%16%17(=O)(O2)O[W]%18%19(=O)(O3)O[W](=O)(O7)(O9)(O[W]%20%21%22(=O)O[W]%23%24(=O)(O%10)O[W]%25%26(=O)(O%12)O[W]%27%28(=O)(O%14)O[W]%29%30(=O)(O%16)O[W]%31(=O)(O%18)(O%20)O[W]%32%33(=O)(O%29)O[W]%34(=O)(O%27)(O%25)O[W](=O)(O%23)(O%21)(O%32)[O++]%33%34[PH]([O+]%28%30)([O+]%24%26)[O+]%22%31)[O+]%19[PH]([O+]48)([O+]%15%17)[O+]%11%13" 
A1JAD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "O=[W]1234O[Mn]56O[W]78(=O)(O1)[O+]2P91[O+]2[W]%10%11(=O)(O5)O[W]5%12(=O)(O6)[O+]9[W]6(=O)(O7)(O5)O[W]57(=O)(O8)[O+]1[W]1(=O)(O3)(O5)O[W]2(=O)(O4)(O%10)O[W]234(=O)O[W]58(=O)(O%11)[O+]2P29[O+]%10[W]%11(=O)(O%12)(O5)O[W]%105(=O)(O6)O[W]6%10(=O)(O7)[O+]2[W](=O)(O1)(O3)(O6)O[W]12(=O)(O4)[O+2]93[W](=O)(O8)(O%11)(O1)O[W]3(=O)(O5)(O%10)O2"                                                                                   
A1JAD SMILES           "OpenEye OEToolkits" 2.0.7 "O=[W]1234O[Mn]56O[W]78(=O)(O1)[O+]2P91[O+]2[W]%10%11(=O)(O5)O[W]5%12(=O)(O6)[O+]9[W]6(=O)(O7)(O5)O[W]57(=O)(O8)[O+]1[W]1(=O)(O3)(O5)O[W]2(=O)(O4)(O%10)O[W]234(=O)O[W]58(=O)(O%11)[O+]2P29[O+]%10[W]%11(=O)(O%12)(O5)O[W]%105(=O)(O6)O[W]6%10(=O)(O7)[O+]2[W](=O)(O1)(O3)(O6)O[W]12(=O)(O4)[O+2]93[W](=O)(O8)(O%11)(O1)O[W]3(=O)(O5)(O%10)O2"                                                                                   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JAD "Create component"   2025-04-07 PDBE 
A1JAD "Modify coordinates" 2025-07-10 PDBE 
A1JAD "Initial release"    2025-09-17 RCSB 
# 
