data_A1A7X
# 
_chem_comp.id                                    A1A7X 
_chem_comp.name                                  "2-deoxy-2-fluoro-1-O-[(S)-hydroxy{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}phosphoryl]-beta-D-arabinofuranose" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H34 F O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-17 
_chem_comp.pdbx_modified_date                    2025-06-20 
_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                        436.452 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A7X 
_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        9DLH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1A7X C4  C1  C 0 1 N N S N N N 157.302 160.588 147.996 -4.861 -0.111 -0.373 C4  A1A7X 1  
A1A7X C5  C2  C 0 1 N N N N N N 157.680 160.462 151.366 -7.186 -2.220 1.382  C5  A1A7X 2  
A1A7X C6  C3  C 0 1 N N N N N N 152.548 159.663 147.474 -0.299 2.387  0.526  C6  A1A7X 3  
A1A7X C7  C4  C 0 1 N N N N N N 151.310 160.415 147.830 1.116  1.874  0.603  C7  A1A7X 4  
A1A7X C8  C5  C 0 1 N N N N N N 150.212 160.431 147.083 2.068  2.475  -0.067 C8  A1A7X 5  
A1A7X C10 C6  C 0 1 N N N N N N 147.875 160.294 148.004 3.750  1.022  -1.166 C10 A1A7X 6  
A1A7X C13 C7  C 0 1 N N N N N N 144.722 162.129 148.845 6.805  -1.300 -1.074 C13 A1A7X 7  
A1A7X C15 C8  C 0 1 N N N N N N 142.791 160.566 148.630 8.748  -2.016 0.289  C15 A1A7X 8  
A1A7X C17 C9  C 0 1 N N N N N N 142.048 159.238 150.585 9.423  -0.062 1.588  C17 A1A7X 9  
A1A7X C20 C10 C 0 1 N N N N N N 146.724 163.350 147.887 4.240  -1.740 -0.872 C20 A1A7X 10 
A1A7X P1  P1  P 0 1 N N N N N N 155.090 159.491 148.057 -2.790 1.468  0.222  P1  A1A7X 11 
A1A7X C1  C11 C 0 1 N N R N N N 158.377 160.724 150.054 -6.802 -1.107 0.405  C1  A1A7X 12 
A1A7X O1  O1  O 0 1 N N N N N N 157.875 159.827 149.039 -5.573 -0.490 0.825  O1  A1A7X 13 
A1A7X C2  C12 C 0 1 N N R N N N 158.172 162.143 149.522 -6.561 -1.701 -0.997 C2  A1A7X 14 
A1A7X O2  O2  O 0 1 N N N N N N 156.336 160.057 151.155 -7.509 -1.649 2.651  O2  A1A7X 15 
A1A7X C3  C13 C 0 1 N N S N N N 158.039 161.909 148.028 -5.102 -1.307 -1.330 C3  A1A7X 16 
A1A7X O3  O3  O 0 1 N N N N N N 159.260 162.983 149.830 -7.463 -1.126 -1.944 O3  A1A7X 17 
A1A7X O4  O4  O 0 1 N N N N N N 155.947 160.838 148.224 -3.467 0.044  -0.102 O4  A1A7X 18 
A1A7X O5  O5  O 0 1 N N N N N N 153.601 160.007 148.368 -1.194 1.288  0.346  O5  A1A7X 19 
A1A7X O6  O6  O 0 1 N N N N N N 155.148 159.044 146.623 -3.095 2.419  -0.870 O6  A1A7X 20 
A1A7X O7  O7  O 0 1 N N N N N N 155.487 158.505 149.120 -3.375 2.037  1.610  O7  A1A7X 21 
A1A7X C9  C14 C 0 1 N N N N N N 148.986 161.187 147.505 3.483  1.962  0.011  C9  A1A7X 22 
A1A7X C11 C15 C 0 1 N N N N N N 146.523 160.870 147.727 5.165  0.509  -1.089 C11 A1A7X 23 
A1A7X C12 C16 C 0 1 N N N N N N 146.035 162.042 148.121 5.392  -0.779 -1.015 C12 A1A7X 24 
A1A7X C14 C17 C 0 1 N N N N N N 143.545 161.694 148.001 7.335  -1.495 0.347  C14 A1A7X 25 
A1A7X C16 C18 C 0 1 N N N N N N 142.258 160.519 149.839 9.725  -1.320 0.816  C16 A1A7X 26 
A1A7X C18 C19 C 0 1 N N N N N N 141.824 161.749 150.573 11.151 -1.778 0.649  C18 A1A7X 27 
A1A7X C19 C20 C 0 1 N N N N N N 150.100 159.706 145.779 1.748  3.679  -0.915 C19 A1A7X 28 
A1A7X F1  F1  F 0 1 N N N N N N 157.281 162.926 147.443 -4.223 -2.358 -1.046 F1  A1A7X 29 
A1A7X H1  H1  H 0 1 N N N N N N 157.459 160.102 147.022 -5.274 0.806  -0.793 H1  A1A7X 30 
A1A7X H2  H2  H 0 1 N N N N N N 158.215 159.667 151.905 -8.050 -2.761 0.996  H2  A1A7X 31 
A1A7X H3  H3  H 0 1 N N N N N N 157.688 161.383 151.968 -6.348 -2.908 1.497  H3  A1A7X 32 
A1A7X H4  H4  H 0 1 N N N N N N 152.350 158.583 147.542 -0.547 2.910  1.449  H4  A1A7X 33 
A1A7X H5  H5  H 0 1 N N N N N N 152.845 159.917 146.446 -0.391 3.072  -0.317 H5  A1A7X 34 
A1A7X H6  H6  H 0 1 N N N N N N 151.306 160.980 148.750 1.345  1.011  1.211  H6  A1A7X 35 
A1A7X H7  H7  H 0 1 N N N N N N 147.954 159.317 147.504 3.056  0.182  -1.125 H7  A1A7X 36 
A1A7X H8  H8  H 0 1 N N N N N N 147.988 160.160 149.090 3.610  1.562  -2.102 H8  A1A7X 37 
A1A7X H9  H9  H 0 1 N N N N N N 144.563 163.172 149.156 6.819  -2.254 -1.601 H9  A1A7X 38 
A1A7X H10 H10 H 0 1 N N N N N N 144.771 161.485 149.735 7.434  -0.584 -1.602 H10 A1A7X 39 
A1A7X H11 H11 H 0 1 N N N N N N 142.667 159.682 148.022 8.956  -2.963 -0.188 H11 A1A7X 40 
A1A7X H13 H13 H 0 1 N N N N N N 141.593 159.453 151.563 8.713  -0.286 2.384  H13 A1A7X 41 
A1A7X H14 H14 H 0 1 N N N N N N 141.381 158.582 150.006 10.344 0.328  2.022  H14 A1A7X 42 
A1A7X H15 H15 H 0 1 N N N N N N 143.016 158.737 150.733 8.994  0.682  0.917  H15 A1A7X 43 
A1A7X H16 H16 H 0 1 N N N N N N 146.117 164.165 148.307 3.836  -1.972 -1.857 H16 A1A7X 44 
A1A7X H17 H17 H 0 1 N N N N N N 147.710 163.338 148.375 4.588  -2.657 -0.397 H17 A1A7X 45 
A1A7X H18 H18 H 0 1 N N N N N N 146.852 163.508 146.806 3.462  -1.286 -0.258 H18 A1A7X 46 
A1A7X H19 H19 H 0 1 N N N N N N 159.456 160.557 150.190 -7.596 -0.361 0.363  H19 A1A7X 47 
A1A7X H20 H20 H 0 1 N N N N N N 157.230 162.550 149.917 -6.670 -2.785 -0.976 H20 A1A7X 48 
A1A7X H21 H21 H 0 1 N N N N N N 155.917 159.898 151.993 -7.762 -2.298 3.322  H21 A1A7X 49 
A1A7X H22 H22 H 0 1 N N N N N N 159.032 161.808 147.565 -5.011 -0.996 -2.371 H22 A1A7X 50 
A1A7X H23 H23 H 0 1 N N N N N N 159.310 163.105 150.771 -7.356 -1.464 -2.844 H23 A1A7X 51 
A1A7X H24 H24 H 0 1 N N N N N N 155.736 157.683 148.713 -3.211 1.464  2.371  H24 A1A7X 52 
A1A7X H25 H25 H 0 1 N N N N N N 149.264 161.881 148.311 4.177  2.802  -0.031 H25 A1A7X 53 
A1A7X H26 H26 H 0 1 N N N N N N 148.614 161.758 146.642 3.623  1.422  0.947  H26 A1A7X 54 
A1A7X H27 H27 H 0 1 N N N N N N 145.861 160.258 147.133 5.992  1.204  -1.094 H27 A1A7X 55 
A1A7X H30 H30 H 0 1 N N N N N N 143.914 161.369 147.017 7.321  -0.541 0.875  H30 A1A7X 56 
A1A7X H31 H31 H 0 1 N N N N N N 142.864 162.549 147.873 6.706  -2.211 0.875  H31 A1A7X 57 
A1A7X H33 H33 H 0 1 N N N N N N 141.413 161.466 151.553 11.172 -2.699 0.066  H33 A1A7X 58 
A1A7X H34 H34 H 0 1 N N N N N N 142.688 162.415 150.716 11.722 -1.007 0.131  H34 A1A7X 59 
A1A7X H35 H35 H 0 1 N N N N N N 141.052 162.271 149.989 11.592 -1.959 1.630  H35 A1A7X 60 
A1A7X H36 H36 H 0 1 N N N N N N 151.046 159.188 145.564 1.493  3.356  -1.924 H36 A1A7X 61 
A1A7X H37 H37 H 0 1 N N N N N N 149.285 158.970 145.838 0.905  4.216  -0.480 H37 A1A7X 62 
A1A7X H38 H38 H 0 1 N N N N N N 149.886 160.427 144.976 2.616  4.338  -0.953 H38 A1A7X 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 
A1A7X C19 C8  SING N N 1  
A1A7X O6  P1  DOUB N N 2  
A1A7X C8  C9  SING N N 3  
A1A7X C8  C7  DOUB N E 4  
A1A7X F1  C3  SING N N 5  
A1A7X C6  C7  SING N N 6  
A1A7X C6  O5  SING N N 7  
A1A7X C9  C10 SING N N 8  
A1A7X C11 C10 SING N N 9  
A1A7X C11 C12 DOUB N E 10 
A1A7X C20 C12 SING N N 11 
A1A7X C4  C3  SING N N 12 
A1A7X C4  O4  SING N N 13 
A1A7X C4  O1  SING N N 14 
A1A7X C14 C15 SING N N 15 
A1A7X C14 C13 SING N N 16 
A1A7X C3  C2  SING N N 17 
A1A7X P1  O4  SING N N 18 
A1A7X P1  O5  SING N N 19 
A1A7X P1  O7  SING N N 20 
A1A7X C12 C13 SING N N 21 
A1A7X C15 C16 DOUB N N 22 
A1A7X O1  C1  SING N N 23 
A1A7X C2  O3  SING N N 24 
A1A7X C2  C1  SING N N 25 
A1A7X C16 C18 SING N N 26 
A1A7X C16 C17 SING N N 27 
A1A7X C1  C5  SING N N 28 
A1A7X O2  C5  SING N N 29 
A1A7X C4  H1  SING N N 30 
A1A7X C5  H2  SING N N 31 
A1A7X C5  H3  SING N N 32 
A1A7X C6  H4  SING N N 33 
A1A7X C6  H5  SING N N 34 
A1A7X C7  H6  SING N N 35 
A1A7X C10 H7  SING N N 36 
A1A7X C10 H8  SING N N 37 
A1A7X C13 H9  SING N N 38 
A1A7X C13 H10 SING N N 39 
A1A7X C15 H11 SING N N 40 
A1A7X C17 H13 SING N N 41 
A1A7X C17 H14 SING N N 42 
A1A7X C17 H15 SING N N 43 
A1A7X C20 H16 SING N N 44 
A1A7X C20 H17 SING N N 45 
A1A7X C20 H18 SING N N 46 
A1A7X C1  H19 SING N N 47 
A1A7X C2  H20 SING N N 48 
A1A7X O2  H21 SING N N 49 
A1A7X C3  H22 SING N N 50 
A1A7X O3  H23 SING N N 51 
A1A7X O7  H24 SING N N 52 
A1A7X C9  H25 SING N N 53 
A1A7X C9  H26 SING N N 54 
A1A7X C11 H27 SING N N 55 
A1A7X C14 H30 SING N N 56 
A1A7X C14 H31 SING N N 57 
A1A7X C18 H33 SING N N 58 
A1A7X C18 H34 SING N N 59 
A1A7X C18 H35 SING N N 60 
A1A7X C19 H36 SING N N 61 
A1A7X C19 H37 SING N N 62 
A1A7X C19 H38 SING N N 63 
# 
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 
A1A7X SMILES           ACDLabs              14.52 "FC1C(O)C(CO)OC1OP(O)(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C"                                                                                                                                          
A1A7X InChI            InChI                1.06  "InChI=1S/C20H34FO7P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-26-29(24,25)28-20-18(21)19(23)17(13-22)27-20/h7,9,11,17-20,22-23H,5-6,8,10,12-13H2,1-4H3,(H,24,25)/b15-9+,16-11+/t17-,18+,19-,20+/m1/s1" 
A1A7X InChIKey         InChI                1.06  UVMYWRMMMKEFCL-KTRXZIFQSA-N                                                                                                                                                                        
A1A7X SMILES_CANONICAL CACTVS               3.385 "CC(C)=CCC/C(C)=C/CC\C(C)=C\CO[P](O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F"                                                                                                                       
A1A7X SMILES           CACTVS               3.385 "CC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[CH]1O[CH](CO)[CH](O)[CH]1F"                                                                                                                                  
A1A7X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=CCCC(=CCC/C(=C/COP(=O)(O)O[C@H]1[C@H]([C@@H]([C@H](O1)CO)O)F)/C)C)C"                                                                                                                          
A1A7X SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=CCCC(=CCCC(=CCOP(=O)(O)OC1C(C(C(O1)CO)O)F)C)C)C"                                                                                                                                              
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1A7X "SYSTEMATIC NAME" ACDLabs              14.52 "2-deoxy-2-fluoro-1-O-[(S)-hydroxy{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}phosphoryl]-beta-D-arabinofuranose"                          
A1A7X "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{S},3~{S},4~{R},5~{R})-3-fluoranyl-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl] [(2~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl] 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 
A1A7X "Create component" 2024-09-17 RCSB 
A1A7X "Initial release"  2025-06-25 RCSB 
# 
