data_A1JOQ
# 
_chem_comp.id                                    A1JOQ 
_chem_comp.name                                  "alpha-presodorifen diphosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H30 O7 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "[(~{E})-3-methyl-5-[(1~{S},4~{R},5~{R})-1,2,3,4,5-pentamethylcyclopent-2-en-1-yl]pent-2-enyl] phosphono hydrogen phosphate" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-09-05 
_chem_comp.pdbx_modified_date                    2025-12-26 
_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                        396.353 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JOQ 
_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        9SM5 
_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 
A1JOQ C4  C1  C 0 1 N N N N N N 24.379 10.074 59.632 1.074  -3.195 0.902  C4  A1JOQ 1  
A1JOQ C5  C2  C 0 1 N N N N N N 23.170 7.857  60.328 2.740  -1.782 -0.526 C5  A1JOQ 2  
A1JOQ C6  C3  C 0 1 N N N N N N 22.899 7.543  58.858 3.237  -0.698 0.433  C6  A1JOQ 3  
A1JOQ C7  C4  C 0 1 N N S N N N 21.408 7.689  58.556 4.684  -0.338 0.090  C7  A1JOQ 4  
A1JOQ C8  C5  C 0 1 N N R N N N 21.197 8.274  57.164 4.767  0.270  -1.329 C8  A1JOQ 5  
A1JOQ C10 C6  C 0 1 N N N N N N 20.325 9.525  57.215 6.095  -0.083 -2.001 C10 A1JOQ 6  
A1JOQ C13 C7  C 0 1 N N N N N N 20.860 6.441  58.523 5.187  0.752  1.008  C13 A1JOQ 7  
A1JOQ C15 C8  C 0 1 N N N N N N 20.877 5.512  59.726 5.629  0.530  2.432  C15 A1JOQ 8  
A1JOQ O2B O1  O 0 1 N N N N N N 27.019 15.070 61.976 -6.393 0.427  -0.907 O2B A1JOQ 9  
A1JOQ PB  P1  P 0 1 N N N N N N 25.660 15.197 62.824 -5.544 1.271  -0.038 PB  A1JOQ 10 
A1JOQ O3B O2  O 0 1 N N N N N N 26.066 14.735 64.315 -5.498 2.770  -0.625 O3B A1JOQ 11 
A1JOQ O1B O3  O 0 1 N N N N N N 25.131 16.582 62.795 -6.157 1.297  1.451  O1B A1JOQ 12 
A1JOQ O3A O4  O 0 1 N N N N N N 24.653 14.089 62.241 -4.053 0.666  0.006  O3A A1JOQ 13 
A1JOQ PA  P2  P 0 1 N N N N N N 23.348 13.598 63.075 -3.453 -0.826 0.081  PA  A1JOQ 14 
A1JOQ O2A O5  O 0 1 N N N N N N 23.773 13.661 64.632 -3.634 -1.403 1.573  O2A A1JOQ 15 
A1JOQ O1A O6  O 0 1 N N N N N N 22.154 14.436 62.802 -4.174 -1.696 -0.875 O1A A1JOQ 16 
A1JOQ O1  O7  O 0 1 N N N N N N 23.133 12.043 62.720 -1.888 -0.794 -0.296 O1  A1JOQ 17 
A1JOQ C1  C9  C 0 1 N N N N N N 22.649 11.659 61.430 -1.094 -1.976 -0.422 C1  A1JOQ 18 
A1JOQ C2  C10 C 0 1 N N N N N N 22.403 10.148 61.394 0.319  -1.595 -0.782 C2  A1JOQ 19 
A1JOQ C3  C11 C 0 1 N N N N N N 23.325 9.359  60.462 1.327  -2.162 -0.166 C3  A1JOQ 20 
A1JOQ C14 C12 C 0 1 N N N N N N 20.721 8.542  59.625 5.578  -1.576 0.193  C14 A1JOQ 21 
A1JOQ C9  C13 C 0 1 N N R N N N 20.459 7.194  56.433 4.686  1.783  -1.018 C9  A1JOQ 22 
A1JOQ C11 C14 C 0 1 N N N N N N 21.299 6.745  55.253 3.240  2.272  -1.119 C11 A1JOQ 23 
A1JOQ C12 C15 C 0 1 N N N N N N 20.346 6.153  57.340 5.188  1.910  0.406  C12 A1JOQ 24 
A1JOQ C25 C16 C 0 1 N N N N N N 19.661 4.836  57.024 5.631  3.202  1.042  C25 A1JOQ 25 
A1JOQ H1  H1  H 0 1 N N N N N N 24.352 11.151 59.854 0.994  -2.703 1.871  H1  A1JOQ 26 
A1JOQ H2  H2  H 0 1 N N N N N N 25.373 9.673  59.878 0.145  -3.721 0.685  H2  A1JOQ 27 
A1JOQ H3  H3  H 0 1 N N N N N N 24.174 9.915  58.563 1.899  -3.907 0.922  H3  A1JOQ 28 
A1JOQ H4  H4  H 0 1 N N N N N N 22.328 7.511  60.946 2.765  -1.402 -1.548 H4  A1JOQ 29 
A1JOQ H5  H5  H 0 1 N N N N N N 24.093 7.355  60.653 3.384  -2.658 -0.449 H5  A1JOQ 30 
A1JOQ H6  H6  H 0 1 N N N N N N 23.215 6.512  58.642 2.610  0.188  0.336  H6  A1JOQ 31 
A1JOQ H7  H7  H 0 1 N N N N N N 23.468 8.241  58.226 3.187  -1.069 1.457  H7  A1JOQ 32 
A1JOQ H8  H8  H 0 1 N N N N N N 22.162 8.491  56.682 3.924  -0.049 -1.941 H8  A1JOQ 33 
A1JOQ H9  H9  H 0 1 N N N N N N 20.859 10.324 57.750 6.186  -1.166 -2.080 H9  A1JOQ 34 
A1JOQ H10 H10 H 0 1 N N N N N N 20.100 9.857  56.191 6.126  0.358  -2.997 H10 A1JOQ 35 
A1JOQ H11 H11 H 0 1 N N N N N N 19.386 9.296  57.741 6.919  0.309  -1.405 H11 A1JOQ 36 
A1JOQ H12 H12 H 0 1 N N N N N N 21.368 6.016  60.572 6.710  0.397  2.460  H12 A1JOQ 37 
A1JOQ H13 H13 H 0 1 N N N N N N 19.845 5.252  60.003 5.354  1.395  3.036  H13 A1JOQ 38 
A1JOQ H14 H14 H 0 1 N N N N N N 21.431 4.596  59.474 5.142  -0.360 2.829  H14 A1JOQ 39 
A1JOQ H15 H15 H 0 1 N N N N N N 26.987 14.504 64.336 -6.364 3.197  -0.680 H15 A1JOQ 40 
A1JOQ H16 H16 H 0 1 N N N N N N 25.706 17.130 62.274 -5.650 1.833  2.076  H16 A1JOQ 41 
A1JOQ H17 H17 H 0 1 N N N N N N 23.175 14.231 65.101 -3.187 -0.881 2.253  H17 A1JOQ 42 
A1JOQ H18 H18 H 0 1 N N N N N N 23.395 11.925 60.667 -1.095 -2.516 0.525  H18 A1JOQ 43 
A1JOQ H19 H19 H 0 1 N N N N N N 21.707 12.187 61.222 -1.509 -2.612 -1.204 H19 A1JOQ 44 
A1JOQ H20 H20 H 0 1 N N N N N N 21.633 9.673  61.984 0.501  -0.856 -1.547 H20 A1JOQ 45 
A1JOQ H21 H21 H 0 1 N N N N N N 20.891 8.096  60.616 5.234  -2.332 -0.513 H21 A1JOQ 46 
A1JOQ H22 H22 H 0 1 N N N N N N 21.138 9.560  59.605 6.607  -1.301 -0.041 H22 A1JOQ 47 
A1JOQ H23 H23 H 0 1 N N N N N N 19.641 8.584  59.422 5.530  -1.976 1.206  H23 A1JOQ 48 
A1JOQ H24 H24 H 0 1 N N N N N N 19.480 7.558  56.089 5.326  2.345  -1.698 H24 A1JOQ 49 
A1JOQ H25 H25 H 0 1 N N N N N N 20.769 5.951  54.706 2.622  1.729  -0.404 H25 A1JOQ 50 
A1JOQ H26 H26 H 0 1 N N N N N N 21.474 7.599  54.582 3.201  3.338  -0.897 H26 A1JOQ 51 
A1JOQ H27 H27 H 0 1 N N N N N N 22.264 6.360  55.615 2.867  2.096  -2.128 H27 A1JOQ 52 
A1JOQ H28 H28 H 0 1 N N N N N N 19.704 4.179  57.905 4.777  3.683  1.519  H28 A1JOQ 53 
A1JOQ H29 H29 H 0 1 N N N N N N 18.610 5.024  56.758 6.396  2.995  1.791  H29 A1JOQ 54 
A1JOQ H30 H30 H 0 1 N N N N N N 20.172 4.350  56.179 6.040  3.862  0.277  H30 A1JOQ 55 
# 
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 
A1JOQ C11 C9  SING N N 1  
A1JOQ C9  C8  SING N N 2  
A1JOQ C9  C12 SING N N 3  
A1JOQ C25 C12 SING N N 4  
A1JOQ C8  C10 SING N N 5  
A1JOQ C8  C7  SING N N 6  
A1JOQ C12 C13 DOUB N N 7  
A1JOQ C13 C7  SING N N 8  
A1JOQ C13 C15 SING N N 9  
A1JOQ C7  C6  SING N N 10 
A1JOQ C7  C14 SING N N 11 
A1JOQ C6  C5  SING N N 12 
A1JOQ C4  C3  SING N N 13 
A1JOQ C5  C3  SING N N 14 
A1JOQ C3  C2  DOUB N E 15 
A1JOQ C2  C1  SING N N 16 
A1JOQ C1  O1  SING N N 17 
A1JOQ O2B PB  DOUB N N 18 
A1JOQ O3A PB  SING N N 19 
A1JOQ O3A PA  SING N N 20 
A1JOQ O1  PA  SING N N 21 
A1JOQ O1B PB  SING N N 22 
A1JOQ O1A PA  DOUB N N 23 
A1JOQ PB  O3B SING N N 24 
A1JOQ PA  O2A SING N N 25 
A1JOQ C4  H1  SING N N 26 
A1JOQ C4  H2  SING N N 27 
A1JOQ C4  H3  SING N N 28 
A1JOQ C5  H4  SING N N 29 
A1JOQ C5  H5  SING N N 30 
A1JOQ C6  H6  SING N N 31 
A1JOQ C6  H7  SING N N 32 
A1JOQ C8  H8  SING N N 33 
A1JOQ C10 H9  SING N N 34 
A1JOQ C10 H10 SING N N 35 
A1JOQ C10 H11 SING N N 36 
A1JOQ C15 H12 SING N N 37 
A1JOQ C15 H13 SING N N 38 
A1JOQ C15 H14 SING N N 39 
A1JOQ O3B H15 SING N N 40 
A1JOQ O1B H16 SING N N 41 
A1JOQ O2A H17 SING N N 42 
A1JOQ C1  H18 SING N N 43 
A1JOQ C1  H19 SING N N 44 
A1JOQ C2  H20 SING N N 45 
A1JOQ C14 H21 SING N N 46 
A1JOQ C14 H22 SING N N 47 
A1JOQ C14 H23 SING N N 48 
A1JOQ C9  H24 SING N N 49 
A1JOQ C11 H25 SING N N 50 
A1JOQ C11 H26 SING N N 51 
A1JOQ C11 H27 SING N N 52 
A1JOQ C25 H28 SING N N 53 
A1JOQ C25 H29 SING N N 54 
A1JOQ C25 H30 SING N N 55 
# 
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 
A1JOQ InChI            InChI                1.06  "InChI=1S/C16H30O7P2/c1-11(8-10-22-25(20,21)23-24(17,18)19)7-9-16(6)14(4)12(2)13(3)15(16)5/h8,12,14H,7,9-10H2,1-6H3,(H,20,21)(H2,17,18,19)/b11-8+/t12-,14+,16-/m0/s1" 
A1JOQ InChIKey         InChI                1.06  ZODJECNQEXUGEC-WBUYXRLSSA-N                                                                                                                                           
A1JOQ SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1[C@@H](C)[C@](C)(CCC(/C)=C/CO[P](O)(=O)O[P](O)(O)=O)C(=C1C)C"                                                                                                
A1JOQ SMILES           CACTVS               3.385 "C[CH]1[CH](C)[C](C)(CCC(C)=CCO[P](O)(=O)O[P](O)(O)=O)C(=C1C)C"                                                                                                       
A1JOQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1[C@H]([C@](C(=C1C)C)(C)CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)C"                                                                                                    
A1JOQ SMILES           "OpenEye OEToolkits" 2.0.7 "CC1C(C(C(=C1C)C)(C)CCC(=CCOP(=O)(O)OP(=O)(O)O)C)C"                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1JOQ 
_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        "[(~{E})-3-methyl-5-[(1~{S},4~{R},5~{R})-1,2,3,4,5-pentamethylcyclopent-2-en-1-yl]pent-2-enyl] 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 
A1JOQ "Create component" 2025-09-05 PDBE 
A1JOQ "Modify name"      2025-09-08 PDBE 
A1JOQ "Initial release"  2025-12-31 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1JOQ 
_pdbx_chem_comp_synonyms.name         "[(~{E})-3-methyl-5-[(1~{S},4~{R},5~{R})-1,2,3,4,5-pentamethylcyclopent-2-en-1-yl]pent-2-enyl] phosphono hydrogen phosphate" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         IUPAC 
# 
