data_A1I43
# 
_chem_comp.id                                    A1I43 
_chem_comp.name                                  dodecaphosphate 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "H14 O37 P12" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-03 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        977.774 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I43 
_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        9IH0 
_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 
A1I43 O22 O1  O 0 1 N N N N N N 21.875 -25.090 27.558 8.405   4.231  -1.450 O22 A1I43 1  
A1I43 P02 P1  P 0 1 N N N N N N 21.467 -26.371 26.934 8.059   3.424  -0.101 P02 A1I43 2  
A1I43 O32 O2  O 0 1 N N N N N N 22.422 -27.076 26.047 9.316   3.026  0.572  O32 A1I43 3  
A1I43 O12 O3  O 0 1 N N N N N N 20.095 -26.147 26.142 7.199   4.366  0.882  O12 A1I43 4  
A1I43 O13 O4  O 0 1 N N N N N N 20.981 -27.378 28.078 7.206   2.109  -0.466 O13 A1I43 5  
A1I43 P03 P2  P 0 1 N N N N N N 21.305 -28.913 28.378 7.588   0.647  -1.023 P03 A1I43 6  
A1I43 O33 O5  O 0 1 N N N N N N 20.272 -29.449 29.287 7.937   0.746  -2.592 O33 A1I43 7  
A1I43 O23 O6  O 0 1 N N N N N N 21.569 -29.606 27.100 8.764   0.130  -0.288 O23 A1I43 8  
A1I43 O14 O7  O 0 1 N N N N N N 22.681 -28.768 29.181 6.342   -0.350 -0.813 O14 A1I43 9  
A1I43 P04 P3  P 0 1 N N N N N N 23.538 -29.798 30.057 6.188   -1.952 -0.760 P04 A1I43 10 
A1I43 O34 O8  O 0 1 N N N N N N 23.868 -30.972 29.226 7.055   -2.565 -1.790 O34 A1I43 11 
A1I43 O24 O9  O 0 1 N N N N N N 22.865 -30.005 31.359 6.624   -2.485 0.696  O24 A1I43 12 
A1I43 O15 O10 O 0 1 N N N N N N 24.871 -28.942 30.293 4.654   -2.353 -1.041 O15 A1I43 13 
A1I43 P05 P4  P 0 1 N N N N N N 25.377 -27.959 31.450 3.910   -3.729 -1.422 P05 A1I43 14 
A1I43 O35 O11 O 0 1 N N N N N N 26.746 -28.347 31.851 4.191   -4.081 -2.967 O35 A1I43 15 
A1I43 O25 O12 O 0 1 N N N N N N 25.120 -26.561 31.030 4.424   -4.821 -0.566 O25 A1I43 16 
A1I43 O16 O13 O 0 1 N N N N N N 24.365 -28.340 32.631 2.325   -3.565 -1.188 O16 A1I43 17 
A1I43 P06 P5  P 0 1 N N N N N N 24.597 -28.887 34.118 1.112   -4.602 -0.981 P06 A1I43 18 
A1I43 O36 O14 O 0 1 N N N N N N 23.630 -29.973 34.390 0.741   -5.283 -2.393 O36 A1I43 19 
A1I43 O26 O15 O 0 1 N N N N N N 26.047 -29.139 34.312 1.518   -5.651 -0.019 O26 A1I43 20 
A1I43 O17 O16 O 0 1 N N N N N N 24.187 -27.602 34.978 -0.173  -3.818 -0.410 O17 A1I43 21 
A1I43 P07 P6  P 0 1 N N N N N N 24.705 -27.027 36.380 -1.506  -4.274 0.369  P07 A1I43 22 
A1I43 O37 O17 O 0 1 N N N N N N 23.536 -26.695 37.228 -2.514  -4.988 -0.664 O37 A1I43 23 
A1I43 O27 O18 O 0 1 N N N N N N 25.727 -25.985 36.121 -1.148  -5.225 1.445  O27 A1I43 24 
A1I43 O18 O19 O 0 1 N N N N N N 25.429 -28.324 36.974 -2.221  -2.982 1.011  O18 A1I43 25 
A1I43 P08 P7  P 0 1 N N N N N N 26.732 -28.512 37.883 -3.293  -2.769 2.194  P08 A1I43 26 
A1I43 O38 O20 O 0 1 N N N N N N 27.932 -28.225 37.062 -4.317  -3.836 2.130  O38 A1I43 27 
A1I43 O28 O21 O 0 1 N N N N N N 26.638 -29.804 38.597 -2.541  -2.832 3.616  O28 A1I43 28 
A1I43 O19 O22 O 0 1 N N N N N N 26.525 -27.323 38.935 -4.001  -1.334 2.024  O19 A1I43 29 
A1I43 P09 P8  P 0 1 N N N N N N 27.229 -25.896 39.110 -5.321  -0.657 2.649  P09 A1I43 30 
A1I43 O39 O23 O 0 1 N N N N N N 26.506 -24.897 38.293 -6.406  -1.662 2.717  O39 A1I43 31 
A1I43 O29 O24 O 0 1 N N N N N N 28.691 -26.057 38.922 -4.997  -0.116 4.130  O29 A1I43 32 
A1I43 O40 O25 O 0 1 N N N N N N 26.935 -25.615 40.658 -5.787  0.572  1.719  O40 A1I43 33 
A1I43 P10 P9  P 0 1 N N N N N N 26.202 -24.417 41.425 -7.140  1.436  1.601  P10 A1I43 34 
A1I43 O60 O26 O 0 1 N N N N N N 25.504 -23.565 40.438 -8.311  0.541  1.742  O60 A1I43 35 
A1I43 O50 O27 O 0 1 N N N N N N 27.165 -23.792 42.362 -7.170  2.547  2.767  O50 A1I43 36 
A1I43 O41 O28 O 0 1 N N N N N N 25.119 -25.238 42.269 -7.190  2.163  0.166  O41 A1I43 37 
A1I43 P11 P10 P 0 1 N N N N N N 25.115 -26.727 42.856 -8.351  2.889  -0.681 P11 A1I43 38 
A1I43 O61 O29 O 0 1 N N N N N N 25.083 -27.686 41.726 -9.611  2.124  -0.547 O61 A1I43 39 
A1I43 O51 O30 O 0 1 N N N N N N 24.089 -26.826 43.918 -8.569  4.383  -0.122 O51 A1I43 40 
A1I43 O42 O31 O 0 1 N N N N N N 26.566 -26.770 43.529 -7.925  2.953  -2.232 O42 A1I43 41 
A1I43 P12 P11 P 0 1 N N N N N N 27.371 -27.772 44.536 -8.721  3.251  -3.599 P12 A1I43 42 
A1I43 O62 O32 O 0 1 N N N N N N 28.066 -28.752 43.613 -10.049 2.600  -3.549 O62 A1I43 43 
A1I43 O52 O33 O 0 1 N N N N N N 28.345 -26.867 45.264 -8.908  4.840  -3.776 O52 A1I43 44 
A1I43 O43 O34 O 0 1 N N N N N N 26.384 -28.441 45.466 -7.885  2.668  -4.845 O43 A1I43 45 
A1I43 P01 P12 P 0 1 N N N N N N 19.667 -25.678 24.638 7.558   5.617  1.830  P01 A1I43 46 
A1I43 O21 O35 O 0 1 N N N N N N 20.084 -26.812 23.724 8.854   5.371  2.501  O21 A1I43 47 
A1I43 O11 O36 O 0 1 N N N N N N 18.164 -25.483 24.678 7.660   6.953  0.939  O11 A1I43 48 
A1I43 O31 O37 O 0 1 N N N N N N 20.424 -24.395 24.374 6.405   5.798  2.940  O31 A1I43 49 
A1I43 H1  H1  H 0 1 N N N N N N 22.760 -24.873 27.288 7.626   4.524  -1.944 H1  A1I43 50 
A1I43 H2  H2  H 0 1 N N N N N N 19.884 -30.226 28.903 7.210   1.078  -3.137 H2  A1I43 51 
A1I43 H3  H3  H 0 1 N N N N N N 22.724 -30.934 31.499 6.097   -2.124 1.421  H3  A1I43 52 
A1I43 H4  H4  H 0 1 N N N N N N 27.322 -27.595 31.782 3.879   -3.407 -3.587 H4  A1I43 53 
A1I43 H5  H5  H 0 1 N N N N N N 24.097 -30.750 34.675 0.466   -4.653 -3.073 H5  A1I43 54 
A1I43 H6  H6  H 0 1 N N N N N N 23.599 -25.792 37.516 -2.792  -4.421 -1.398 H6  A1I43 55 
A1I43 H7  H7  H 0 1 N N N N N N 27.417 -30.320 38.423 -1.855  -2.159 3.728  H7  A1I43 56 
A1I43 H8  H8  H 0 1 N N N N N N 28.993 -25.454 38.253 -4.294  0.548  4.161  H8  A1I43 57 
A1I43 H9  H9  H 0 1 N N N N N N 27.211 -22.858 42.193 -6.431  3.169  2.736  H9  A1I43 58 
A1I43 H10 H10 H 0 1 N N N N N N 23.499 -27.545 43.723 -7.782  4.943  -0.179 H10 A1I43 59 
A1I43 H11 H11 H 0 1 N N N N N N 29.233 -27.083 45.004 -8.077  5.332  -3.816 H11 A1I43 60 
A1I43 H12 H12 H 0 1 N N N N N N 26.377 -29.377 45.301 -8.306  2.812  -5.704 H12 A1I43 61 
A1I43 H13 H13 H 0 1 N N N N N N 17.746 -26.120 24.111 6.844   7.176  0.469  H13 A1I43 62 
A1I43 H14 H14 H 0 1 N N N N N N 21.041 -24.531 23.665 6.556   6.535  3.547  H14 A1I43 63 
# 
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 
A1I43 O21 P01 DOUB N N 1  
A1I43 O31 P01 SING N N 2  
A1I43 P01 O11 SING N N 3  
A1I43 P01 O12 SING N N 4  
A1I43 O32 P02 DOUB N N 5  
A1I43 O12 P02 SING N N 6  
A1I43 P02 O22 SING N N 7  
A1I43 P02 O13 SING N N 8  
A1I43 O23 P03 DOUB N N 9  
A1I43 O13 P03 SING N N 10 
A1I43 P03 O14 SING N N 11 
A1I43 P03 O33 SING N N 12 
A1I43 O14 P04 SING N N 13 
A1I43 O34 P04 DOUB N N 14 
A1I43 P04 O15 SING N N 15 
A1I43 P04 O24 SING N N 16 
A1I43 O15 P05 SING N N 17 
A1I43 O25 P05 DOUB N N 18 
A1I43 P05 O35 SING N N 19 
A1I43 P05 O16 SING N N 20 
A1I43 O16 P06 SING N N 21 
A1I43 P06 O26 DOUB N N 22 
A1I43 P06 O36 SING N N 23 
A1I43 P06 O17 SING N N 24 
A1I43 O17 P07 SING N N 25 
A1I43 O27 P07 DOUB N N 26 
A1I43 P07 O18 SING N N 27 
A1I43 P07 O37 SING N N 28 
A1I43 O18 P08 SING N N 29 
A1I43 O38 P08 DOUB N N 30 
A1I43 P08 O28 SING N N 31 
A1I43 P08 O19 SING N N 32 
A1I43 O39 P09 DOUB N N 33 
A1I43 O29 P09 SING N N 34 
A1I43 O19 P09 SING N N 35 
A1I43 P09 O40 SING N N 36 
A1I43 O60 P10 DOUB N N 37 
A1I43 O40 P10 SING N N 38 
A1I43 P10 O41 SING N N 39 
A1I43 P10 O50 SING N N 40 
A1I43 O61 P11 DOUB N N 41 
A1I43 O41 P11 SING N N 42 
A1I43 P11 O42 SING N N 43 
A1I43 P11 O51 SING N N 44 
A1I43 O42 P12 SING N N 45 
A1I43 O62 P12 DOUB N N 46 
A1I43 P12 O52 SING N N 47 
A1I43 P12 O43 SING N N 48 
A1I43 O22 H1  SING N N 49 
A1I43 O33 H2  SING N N 50 
A1I43 O24 H3  SING N N 51 
A1I43 O35 H4  SING N N 52 
A1I43 O36 H5  SING N N 53 
A1I43 O37 H6  SING N N 54 
A1I43 O28 H7  SING N N 55 
A1I43 O29 H8  SING N N 56 
A1I43 O50 H9  SING N N 57 
A1I43 O51 H10 SING N N 58 
A1I43 O52 H11 SING N N 59 
A1I43 O43 H12 SING N N 60 
A1I43 O11 H13 SING N N 61 
A1I43 O31 H14 SING N N 62 
# 
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 
A1I43 InChI            InChI                1.06  "InChI=1S/H14O37P12/c1-38(2,3)27-40(7,8)29-42(11,12)31-44(15,16)33-46(19,20)35-48(23,24)37-49(25,26)36-47(21,22)34-45(17,18)32-43(13,14)30-41(9,10)28-39(4,5)6/h(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H2,1,2,3)(H2,4,5,6)" 
A1I43 InChIKey         InChI                1.06  NXLWQEGXNVMZEN-UHFFFAOYSA-N                                                                                                                                                                                                                                                  
A1I43 SMILES_CANONICAL CACTVS               3.385 "O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O"                                                                                                                                      
A1I43 SMILES           CACTVS               3.385 "O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O"                                                                                                                                      
A1I43 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O"                                                                                                                                                              
A1I43 SMILES           "OpenEye OEToolkits" 2.0.7 "OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O"                                                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1I43 
_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        "[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl] phosphono hydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I43 "Create component" 2025-03-03 PDBE 
A1I43 "Initial release"  2025-10-08 RCSB 
# 
