data_A1H7V
# 
_chem_comp.id                                    A1H7V 
_chem_comp.name                                  "(2R,3S,4S,5R,6R)-6-dodecoxy-5-fluoranyl-2-(hydroxymethyl)oxane-3,4-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H35 F O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N-[1-[(2R,3R,4S,5S,6R)-3-fluoranyl-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-octadec-4-en-2-yl]octadecanamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-05 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        350.466 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H7V 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9EWF 
_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 
A1H7V C4  C1  C 0 1 N N S N N N 9.592  61.572 3.754  -6.379 0.506  0.315  C4  A1H7V 1  
A1H7V C3  C2  C 0 1 N N S N N N 8.255  61.489 3.154  -6.224 -0.920 -0.222 C3  A1H7V 2  
A1H7V C2  C3  C 0 1 N N R N N N 8.213  60.750 1.859  -4.866 -1.475 0.219  C2  A1H7V 3  
A1H7V C1  C4  C 0 1 N N R N N N 9.174  61.410 0.884  -3.757 -0.543 -0.277 C1  A1H7V 4  
A1H7V CAA CAA C 0 1 N N N N N N 9.444  62.034 -1.338 -1.374 -0.287 -0.325 CAA A1H7V 5  
A1H7V CAB CAB C 0 1 N N N N N N 10.979 62.286 -1.295 -0.078 -0.886 0.224  CAB A1H7V 6  
A1H7V C5  C7  C 0 1 N N R N N N 10.673 61.830 2.707  -5.212 1.362  -0.183 C5  A1H7V 7  
A1H7V C6  C8  C 0 1 N N N N N N 12.037 61.406 3.275  -5.328 2.772  0.400  C6  A1H7V 8  
A1H7V F1  F1  F 0 1 N N N N N N 6.943  60.806 1.308  -4.683 -2.751 -0.325 F1  A1H7V 9  
A1H7V O4  O1  O 0 1 N N N N N N 9.725  62.733 4.694  -7.611 1.060  -0.150 O4  A1H7V 10 
A1H7V O3  O2  O 0 1 N N N N N N 7.419  60.742 4.118  -7.269 -1.744 0.299  O3  A1H7V 11 
A1H7V O1  O3  O 0 1 N Y N N N N 9.126  60.961 -0.406 -2.490 -1.024 0.177  O1  A1H7V 12 
A1H7V O5  O4  O 0 1 N N N N N N 10.548 61.176 1.409  -3.978 0.773  0.234  O5  A1H7V 13 
A1H7V O6  O5  O 0 1 N N N N N N 13.064 61.557 2.335  -4.307 3.603  -0.156 O6  A1H7V 14 
A1H7V H4  H4  H 0 1 N N N N N N 9.822  60.638 4.288  -6.377 0.486  1.405  H4  A1H7V 15 
A1H7V H3  H3  H 0 1 N N N N N N 7.845  62.500 3.014  -6.278 -0.907 -1.311 H3  A1H7V 16 
A1H7V H2  H2  H 0 1 N N N N N N 8.526  59.708 2.022  -4.832 -1.534 1.306  H2  A1H7V 17 
A1H7V H1  H1  H 0 1 N N N N N N 8.981  62.493 0.907  -3.766 -0.516 -1.367 H1  A1H7V 18 
A1H7V H5  H5  H 0 1 N N N N N N 10.714 62.917 2.540  -5.239 1.415  -1.271 H5  A1H7V 19 
A1H7V H61 H61 H 0 1 N N N N N N 11.984 60.350 3.577  -6.306 3.187  0.156  H61 A1H7V 20 
A1H7V H62 H62 H 0 1 N N N N N N 12.265 62.027 4.154  -5.212 2.728  1.483  H62 A1H7V 21 
A1H7V H6  H6  H 0 1 N Y N N N N 9.081  62.654 5.388  -8.394 0.566  0.127  H6  A1H7V 22 
A1H7V HO3 HO3 H 0 1 N Y N N N N 7.425  61.189 4.956  -7.232 -2.662 -0.001 HO3 A1H7V 23 
A1H7V HO6 HO6 H 0 1 N Y N N N N 13.889 61.286 2.720  -4.320 4.513  0.170  HO6 A1H7V 24 
A1H7V CAC CAC C 0 1 N N N N N N ?      ?      ?      1.117  -0.097 -0.314 CAC A1H7V 25 
A1H7V CAD CAD C 0 1 N N N N N N ?      ?      ?      2.413  -0.697 0.235  CAD A1H7V 26 
A1H7V CAE CAE C 0 1 N N N N N N ?      ?      ?      3.608  0.093  -0.303 CAE A1H7V 27 
A1H7V CAF CAF C 0 1 N N N N N N ?      ?      ?      4.904  -0.507 0.246  CAF A1H7V 28 
A1H7V CAG CAG C 0 1 N N N N N N ?      ?      ?      6.100  0.283  -0.292 CAG A1H7V 29 
A1H7V CAH CAH C 0 1 N N N N N N ?      ?      ?      7.396  -0.317 0.257  CAH A1H7V 30 
A1H7V CAI CAI C 0 1 N N N N N N ?      ?      ?      8.591  0.473  -0.281 CAI A1H7V 31 
A1H7V CAJ CAJ C 0 1 N N N N N N ?      ?      ?      9.887  -0.127 0.268  CAJ A1H7V 32 
A1H7V CAK CAK C 0 1 N N N N N N ?      ?      ?      11.082 0.663  -0.270 CAK A1H7V 33 
A1H7V CAL CAL C 0 1 N N N N N N ?      ?      ?      12.378 0.063  0.279  CAL A1H7V 34 
A1H7V H7  H7  H 0 1 N N N N N N 8.909  62.950 -1.046 -1.455 0.754  -0.011 H7  A1H7V 35 
A1H7V H8  H8  H 0 1 N N N N N N 9.144  61.743 -2.355 -1.365 -0.338 -1.414 H8  A1H7V 36 
A1H7V H9  H9  H 0 1 N N N N N N 11.460 62.709 -2.190 -0.087 -0.835 1.313  H9  A1H7V 37 
A1H7V H10 H10 H 0 1 N N N N N N 11.402 62.756 -0.395 0.003  -1.927 -0.091 H10 A1H7V 38 
A1H7V H11 H11 H 0 1 N N N N N N ?      ?      ?      1.126  -0.148 -1.403 H11 A1H7V 39 
A1H7V H12 H12 H 0 1 N N N N N N ?      ?      ?      1.036  0.944  0.000  H12 A1H7V 40 
A1H7V H13 H13 H 0 1 N N N N N N ?      ?      ?      2.405  -0.646 1.324  H13 A1H7V 41 
A1H7V H14 H14 H 0 1 N N N N N N ?      ?      ?      2.494  -1.737 -0.080 H14 A1H7V 42 
A1H7V H15 H15 H 0 1 N N N N N N ?      ?      ?      3.617  0.042  -1.392 H15 A1H7V 43 
A1H7V H16 H16 H 0 1 N N N N N N ?      ?      ?      3.528  1.134  0.011  H16 A1H7V 44 
A1H7V H17 H17 H 0 1 N N N N N N ?      ?      ?      4.896  -0.456 1.335  H17 A1H7V 45 
A1H7V H18 H18 H 0 1 N N N N N N ?      ?      ?      4.985  -1.547 -0.069 H18 A1H7V 46 
A1H7V H19 H19 H 0 1 N N N N N N ?      ?      ?      6.108  0.232  -1.381 H19 A1H7V 47 
A1H7V H20 H20 H 0 1 N N N N N N ?      ?      ?      6.019  1.323  0.022  H20 A1H7V 48 
A1H7V H21 H21 H 0 1 N N N N N N ?      ?      ?      7.387  -0.266 1.346  H21 A1H7V 49 
A1H7V H22 H22 H 0 1 N N N N N N ?      ?      ?      7.476  -1.357 -0.058 H22 A1H7V 50 
A1H7V H23 H23 H 0 1 N N N N N N ?      ?      ?      8.599  0.422  -1.370 H23 A1H7V 51 
A1H7V H24 H24 H 0 1 N N N N N N ?      ?      ?      8.510  1.513  0.033  H24 A1H7V 52 
A1H7V H25 H25 H 0 1 N N N N N N ?      ?      ?      9.878  -0.076 1.357  H25 A1H7V 53 
A1H7V H26 H26 H 0 1 N N N N N N ?      ?      ?      9.967  -1.168 -0.047 H26 A1H7V 54 
A1H7V H27 H27 H 0 1 N N N N N N ?      ?      ?      11.091 0.612  -1.359 H27 A1H7V 55 
A1H7V H28 H28 H 0 1 N N N N N N ?      ?      ?      11.001 1.703  0.044  H28 A1H7V 56 
A1H7V H29 H29 H 0 1 N N N N N N ?      ?      ?      13.229 0.625  -0.104 H29 A1H7V 57 
A1H7V H30 H30 H 0 1 N N N N N N ?      ?      ?      12.369 0.114  1.368  H30 A1H7V 58 
A1H7V H31 H31 H 0 1 N N N N N N ?      ?      ?      12.459 -0.978 -0.036 H31 A1H7V 59 
# 
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 
A1H7V CAA CAB SING N N 1  
A1H7V CAA O1  SING N N 2  
A1H7V O1  C1  SING N N 3  
A1H7V C1  O5  SING N N 4  
A1H7V C1  C2  SING N N 5  
A1H7V F1  C2  SING N N 6  
A1H7V O5  C5  SING N N 7  
A1H7V C2  C3  SING N N 8  
A1H7V O6  C6  SING N N 9  
A1H7V C5  C6  SING N N 10 
A1H7V C5  C4  SING N N 11 
A1H7V C3  C4  SING N N 12 
A1H7V C3  O3  SING N N 13 
A1H7V C4  O4  SING N N 14 
A1H7V C4  H4  SING N N 15 
A1H7V C3  H3  SING N N 16 
A1H7V C2  H2  SING N N 17 
A1H7V C1  H1  SING N N 18 
A1H7V C5  H5  SING N N 19 
A1H7V C6  H61 SING N N 20 
A1H7V C6  H62 SING N N 21 
A1H7V O4  H6  SING N N 22 
A1H7V O3  HO3 SING N N 23 
A1H7V O6  HO6 SING N N 24 
A1H7V CAB CAC SING N N 25 
A1H7V CAC CAD SING N N 26 
A1H7V CAD CAE SING N N 27 
A1H7V CAE CAF SING N N 28 
A1H7V CAF CAG SING N N 29 
A1H7V CAG CAH SING N N 30 
A1H7V CAH CAI SING N N 31 
A1H7V CAI CAJ SING N N 32 
A1H7V CAJ CAK SING N N 33 
A1H7V CAK CAL SING N N 34 
A1H7V CAA H7  SING N N 35 
A1H7V CAA H8  SING N N 36 
A1H7V CAB H9  SING N N 37 
A1H7V CAB H10 SING N N 38 
A1H7V CAC H11 SING N N 39 
A1H7V CAC H12 SING N N 40 
A1H7V CAD H13 SING N N 41 
A1H7V CAD H14 SING N N 42 
A1H7V CAE H15 SING N N 43 
A1H7V CAE H16 SING N N 44 
A1H7V CAF H17 SING N N 45 
A1H7V CAF H18 SING N N 46 
A1H7V CAG H19 SING N N 47 
A1H7V CAG H20 SING N N 48 
A1H7V CAH H21 SING N N 49 
A1H7V CAH H22 SING N N 50 
A1H7V CAI H23 SING N N 51 
A1H7V CAI H24 SING N N 52 
A1H7V CAJ H25 SING N N 53 
A1H7V CAJ H26 SING N N 54 
A1H7V CAK H27 SING N N 55 
A1H7V CAK H28 SING N N 56 
A1H7V CAL H29 SING N N 57 
A1H7V CAL H30 SING N N 58 
A1H7V CAL H31 SING N N 59 
# 
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 
A1H7V InChI            InChI                1.06  "InChI=1S/C18H35FO5/c1-2-3-4-5-6-7-8-9-10-11-12-23-18-15(19)17(22)16(21)14(13-20)24-18/h14-18,20-22H,2-13H2,1H3/t14-,15-,16-,17-,18-/m1/s1" 
A1H7V InChIKey         InChI                1.06  WREKVDBUBSBPMM-DUQPFJRNSA-N                                                                                                                 
A1H7V SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1F"                                                                                    
A1H7V SMILES           CACTVS               3.385 "CCCCCCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1F"                                                                                           
A1H7V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)F"                                                                                  
A1H7V SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCOC1C(C(C(C(O1)CO)O)O)F"                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1H7V 
_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        "(2~{R},3~{S},4~{S},5~{R},6~{R})-6-dodecoxy-5-fluoranyl-2-(hydroxymethyl)oxane-3,4-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H7V "Create component"         2024-04-05 PDBE 
A1H7V "Modify coordinates"       2024-04-15 PDBE 
A1H7V "Modify atom id"           2024-04-16 PDBE 
A1H7V "Modify leaving atom flag" 2024-04-16 PDBE 
A1H7V "Initial release"          2025-02-26 RCSB 
# 
