data_A1I4D
# 
_chem_comp.id                                    A1I4D 
_chem_comp.name                                  "bis[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl] hydrogen phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "H9 O22 P7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-20 
_chem_comp.pdbx_modified_date                    2025-07-18 
_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                        577.875 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I4D 
_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        9IGQ 
_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 
A1I4D O1  O1  O 0 1 N N N N N N 8.996  8.225  -54.441 -7.983 -2.046 -0.947 O1  A1I4D 1  
A1I4D O2  O2  O 0 1 N N N N N N 8.241  6.334  -52.804 -7.734 -1.985 1.565  O2  A1I4D 2  
A1I4D P1  P1  P 0 1 N N N N N N 8.654  7.821  -52.991 -7.064 -2.397 0.160  P1  A1I4D 3  
A1I4D O3  O3  O 0 1 N N N N N N 7.543  8.949  -52.567 -6.784 -3.982 0.143  O3  A1I4D 4  
A1I4D O4  O4  O 0 1 N N N N N N 10.079 7.821  -52.112 -5.675 -1.604 -0.025 O4  A1I4D 5  
A1I4D P2  P2  P 0 1 N N N N N N 11.382 6.897  -51.892 -5.295 -0.083 -0.393 P2  A1I4D 6  
A1I4D O5  O5  O 0 1 N N N N N N 12.550 7.803  -51.750 -5.542 0.166  -1.964 O5  A1I4D 7  
A1I4D O6  O6  O 0 1 N N N N N N 11.387 5.767  -52.829 -6.143 0.841  0.393  O6  A1I4D 8  
A1I4D O7  O7  O 0 1 N N N N N N 11.009 6.298  -50.450 -3.746 0.183  -0.044 O7  A1I4D 9  
A1I4D P3  P3  P 0 1 N N N N N N 11.162 6.969  -49.012 -2.870 1.508  0.217  P3  A1I4D 10 
A1I4D O8  O8  O 0 1 N N N N N N 10.743 8.368  -49.121 -3.280 2.565  -0.734 O8  A1I4D 11 
A1I4D O9  O9  O 0 1 N N N N N N 12.424 6.665  -48.312 -3.107 2.020  1.724  O9  A1I4D 12 
A1I4D O10 O10 O 0 1 N N N N N N 10.003 6.157  -48.221 -1.310 1.170  0.003  O10 A1I4D 13 
A1I4D P4  P4  P 0 1 N N N N N N 8.406  6.292  -48.248 0.012  2.068  -0.190 P4  A1I4D 14 
A1I4D O11 O11 O 0 1 N N N N N N 8.027  5.025  -47.577 0.034  2.678  -1.680 O11 A1I4D 15 
A1I4D O12 O12 O 0 1 N N N N N N 7.824  6.611  -49.546 0.007  3.173  0.795  O12 A1I4D 16 
A1I4D O13 O13 O 0 1 N N N N N N 8.360  7.461  -47.166 1.319  1.155  0.035  O13 A1I4D 17 
A1I4D P5  P5  P 0 1 N N N N N N 7.011  8.255  -46.694 2.858  1.472  0.385  P5  A1I4D 18 
A1I4D O14 O14 O 0 1 N N N N N N 6.418  8.950  -47.856 3.299  2.668  -0.367 O14 A1I4D 19 
A1I4D O15 O15 O 0 1 N N N N N N 6.128  7.322  -45.970 3.004  1.746  1.964  O15 A1I4D 20 
A1I4D O16 O16 O 0 1 N N N N N N 7.658  9.342  -45.733 3.772  0.212  -0.028 O16 A1I4D 21 
A1I4D P6  P6  P 0 1 N N N N N N 8.568  9.162  -44.406 5.355  -0.003 -0.229 P6  A1I4D 22 
A1I4D O17 O17 O 0 1 N N N N N N 8.339  7.812  -43.870 5.817  0.671  -1.616 O17 A1I4D 23 
A1I4D O18 O18 O 0 1 N N N N N N 9.913  9.646  -44.783 6.085  0.629  0.893  O18 A1I4D 24 
A1I4D O19 O19 O 0 1 N N N N N N 7.844  10.291 -43.506 5.683  -1.579 -0.262 O19 A1I4D 25 
A1I4D P7  P7  P 0 1 N N N N N N 7.812  10.466 -41.894 7.017  -2.449 -0.029 P7  A1I4D 26 
A1I4D O20 O20 O 0 1 N N N N N N 6.495  9.921  -41.545 6.834  -3.902 -0.698 O20 A1I4D 27 
A1I4D O21 O21 O 0 1 N N N N N N 7.848  11.965 -41.735 8.170  -1.761 -0.650 O21 A1I4D 28 
A1I4D O22 O22 O 0 1 N N N N N N 8.974  9.700  -41.344 7.279  -2.616 1.551  O22 A1I4D 29 
A1I4D H1  H1  H 0 1 N N N N N N 8.265  5.890  -53.644 -7.187 -2.186 2.336  H1  A1I4D 30 
A1I4D H2  H2  H 0 1 N N N N N N 7.399  9.542  -53.295 -7.578 -4.523 0.250  H2  A1I4D 31 
A1I4D H3  H3  H 0 1 N N N N N N 13.241 7.524  -52.340 -5.017 -0.406 -2.540 H3  A1I4D 32 
A1I4D H4  H4  H 0 1 N N N N N N 12.820 7.473  -48.007 -2.859 1.376  2.402  H4  A1I4D 33 
A1I4D H5  H5  H 0 1 N N N N N N 7.409  4.551  -48.120 0.038  2.009  -2.378 H5  A1I4D 34 
A1I4D H6  H6  H 0 1 N N N N N N 5.272  7.311  -46.382 2.732  1.003  2.520  H6  A1I4D 35 
A1I4D H7  H7  H 0 1 N N N N N N 9.166  7.347  -43.818 5.378  0.305  -2.396 H7  A1I4D 36 
A1I4D H8  H8  H 0 1 N N N N N N 5.918  10.629 -41.284 7.601  -4.481 -0.596 H8  A1I4D 37 
A1I4D H9  H9  H 0 1 N N N N N N 9.596  10.303 -40.955 6.562  -3.060 2.024  H9  A1I4D 38 
# 
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 
A1I4D O1  P1  DOUB N N 1  
A1I4D P1  O2  SING N N 2  
A1I4D P1  O3  SING N N 3  
A1I4D P1  O4  SING N N 4  
A1I4D O6  P2  DOUB N N 5  
A1I4D O4  P2  SING N N 6  
A1I4D P2  O5  SING N N 7  
A1I4D P2  O7  SING N N 8  
A1I4D O7  P3  SING N N 9  
A1I4D O12 P4  DOUB N N 10 
A1I4D O8  P3  DOUB N N 11 
A1I4D P3  O9  SING N N 12 
A1I4D P3  O10 SING N N 13 
A1I4D P4  O10 SING N N 14 
A1I4D P4  O11 SING N N 15 
A1I4D P4  O13 SING N N 16 
A1I4D O14 P5  DOUB N N 17 
A1I4D O13 P5  SING N N 18 
A1I4D P5  O15 SING N N 19 
A1I4D P5  O16 SING N N 20 
A1I4D O16 P6  SING N N 21 
A1I4D O18 P6  DOUB N N 22 
A1I4D P6  O17 SING N N 23 
A1I4D P6  O19 SING N N 24 
A1I4D O19 P7  SING N N 25 
A1I4D P7  O21 DOUB N N 26 
A1I4D P7  O20 SING N N 27 
A1I4D P7  O22 SING N N 28 
A1I4D O2  H1  SING N N 29 
A1I4D O3  H2  SING N N 30 
A1I4D O5  H3  SING N N 31 
A1I4D O9  H4  SING N N 32 
A1I4D O11 H5  SING N N 33 
A1I4D O15 H6  SING N N 34 
A1I4D O17 H7  SING N N 35 
A1I4D O20 H8  SING N N 36 
A1I4D O22 H9  SING N N 37 
# 
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 
A1I4D InChI            InChI                1.06  "InChI=1S/H9O22P7/c1-23(2,3)17-25(7,8)19-27(11,12)21-29(15,16)22-28(13,14)20-26(9,10)18-24(4,5)6/h(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H2,1,2,3)(H2,4,5,6)" 
A1I4D InChIKey         InChI                1.06  SDADAGAKKDHRAA-UHFFFAOYSA-N                                                                                                                                       
A1I4D 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"                                                                                  
A1I4D 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"                                                                                  
A1I4D 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)O"                                                                                                
A1I4D 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)O"                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1I4D 
_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        "bis[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl] 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 
A1I4D "Create component" 2025-02-20 PDBE 
A1I4D "Initial release"  2025-07-23 RCSB 
# 
