data_78F
# 
_chem_comp.id                                    78F 
_chem_comp.name                                  "(2R,3R,4S,5S,6E,8E)-11-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}-3,5-dimethoxy-2,4-dimethylundeca-6,8-dienoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H34 N2 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-09-12 
_chem_comp.pdbx_modified_date                    2017-01-20 
_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                        398.494 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     78F 
_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        5T9U 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
78F C1  C1  C 0 1 N N R 72.835 51.662 66.857 6.188   1.460  0.506  C1  78F 1  
78F C2  C2  C 0 1 N N R 73.449 51.990 65.448 5.434   0.234  -0.014 C2  78F 2  
78F C3  C3  C 0 1 N N S 72.741 53.137 64.657 4.083   0.127  0.696  C3  78F 3  
78F C4  C4  C 0 1 N N S 73.369 53.295 63.229 3.414   -1.197 0.322  C4  78F 4  
78F C5  C5  C 0 1 N N N 72.763 54.513 62.571 2.017   -1.231 0.886  C5  78F 5  
78F C6  C6  C 0 1 N N N 75.278 61.652 64.736 -8.124  -0.681 -0.404 C6  78F 6  
78F C7  C7  C 0 1 N N N 75.217 62.043 66.220 -9.575  -0.610 0.083  C7  78F 7  
78F C8  C8  C 0 1 N N N 75.792 60.949 67.115 -10.131 0.788  -0.203 C8  78F 8  
78F N2  N2  N 0 1 N N N 75.186 59.665 66.752 -9.288  1.792  0.461  N2  78F 9  
78F N3  N3  N 0 1 N N N 75.365 59.201 65.435 -7.918  1.728  -0.023 N3  78F 10 
78F C9  C9  C 0 1 N N S 74.855 60.197 64.454 -7.312  0.424  0.276  C9  78F 11 
78F C10 C10 C 0 1 N N N 75.218 59.728 63.047 -5.896  0.398  -0.240 C10 78F 12 
78F O1  O1  O 0 1 N N N 74.365 60.251 62.116 -5.021  -0.497 0.245  O1  78F 13 
78F O2  O2  O 0 1 N N N 76.139 58.983 62.759 -5.549  1.183  -1.090 O2  78F 14 
78F C25 C25 C 0 1 N N N 74.656 59.865 60.754 -3.675  -0.465 -0.298 C25 78F 15 
78F C26 C26 C 0 1 N N N 73.639 58.833 60.245 -2.829  -1.549 0.371  C26 78F 16 
78F C27 C27 C 0 1 N N N 73.925 57.533 60.913 -1.432  -1.516 -0.193 C27 78F 17 
78F C28 C28 C 0 1 N N N 73.027 56.675 61.410 -0.389  -1.390 0.622  C28 78F 18 
78F C29 C29 C 0 1 N N N 73.521 55.470 62.033 0.975   -1.357 0.071  C29 78F 19 
78F C30 C30 C 0 1 N N N 73.064 52.748 67.921 7.518   1.566  -0.193 C30 78F 20 
78F O6  O6  O 0 1 N N N 72.177 53.136 68.662 7.832   0.744  -1.023 O6  78F 21 
78F C31 C31 C 0 1 N N N 73.409 50.369 67.452 6.413   1.319  2.013  C31 78F 22 
78F C32 C32 C 0 1 N N N 72.721 54.521 65.354 3.187   1.290  0.266  C32 78F 23 
78F O7  O7  O 0 1 N N N 73.137 52.102 62.463 4.171   -2.283 0.860  O7  78F 24 
78F O8  O8  O 0 1 N N N 74.855 52.307 65.518 5.224   0.366  -1.421 O8  78F 25 
78F C33 C33 C 0 1 N N N 74.070 51.906 61.404 4.998   -2.947 -0.098 C33 78F 26 
78F C34 C34 C 0 1 N N N 75.699 51.387 64.819 5.508   -0.821 -2.165 C34 78F 27 
78F H1  H1  H 0 1 N N N 71.751 51.530 66.729 5.601   2.357  0.309  H1  78F 28 
78F H2  H2  H 0 1 N N N 73.338 51.079 64.842 6.021   -0.664 0.183  H2  78F 29 
78F H3  H3  H 0 1 N N N 71.694 52.831 64.515 4.235   0.165  1.775  H3  78F 30 
78F H4  H4  H 0 1 N N N 74.450 53.457 63.348 3.370   -1.288 -0.764 H4  78F 31 
78F H5  H5  H 0 1 N N N 71.688 54.611 62.535 1.863   -1.153 1.952  H5  78F 32 
78F H7  H7  H 0 1 N N N 76.312 61.786 64.385 -7.702  -1.653 -0.150 H7  78F 33 
78F H8  H8  H 0 1 N N N 74.610 62.322 64.174 -8.095  -0.543 -1.485 H8  78F 34 
78F H9  H9  H 0 1 N N N 75.795 62.967 66.370 -10.173 -1.354 -0.443 H9  78F 35 
78F H10 H10 H 0 1 N N N 74.168 62.218 66.500 -9.609  -0.804 1.155  H10 78F 36 
78F H11 H11 H 0 1 N N N 76.882 60.894 66.976 -10.131 0.967  -1.278 H11 78F 37 
78F H12 H12 H 0 1 N N N 75.567 61.178 68.167 -11.150 0.859  0.179  H12 78F 38 
78F H13 H13 H 0 1 N N N 74.867 58.341 65.319 -7.365  2.480  0.359  H13 78F 39 
78F H14 H14 H 0 1 N N N 73.757 60.176 64.517 -7.309  0.262  1.354  H14 78F 40 
78F H32 H32 H 0 1 N N N 75.664 59.427 60.712 -3.713  -0.645 -1.372 H32 78F 41 
78F H33 H33 H 0 1 N N N 74.616 60.757 60.111 -3.230  0.512  -0.108 H33 78F 42 
78F H34 H34 H 0 1 N N N 72.619 59.162 60.491 -2.791  -1.370 1.446  H34 78F 43 
78F H35 H35 H 0 1 N N N 73.735 58.721 59.155 -3.274  -2.526 0.181  H35 78F 44 
78F H36 H36 H 0 1 N N N 74.964 57.254 61.006 -1.278  -1.594 -1.259 H36 78F 45 
78F H37 H37 H 0 1 N N N 71.968 56.877 61.347 -0.543  -1.312 1.688  H37 78F 46 
78F H38 H38 H 0 1 N N N 74.592 55.332 62.066 1.129   -1.435 -0.995 H38 78F 47 
78F H39 H39 H 0 1 N N N 72.951 50.182 68.434 6.950   2.192  2.383  H39 78F 48 
78F H40 H40 H 0 1 N N N 73.190 49.527 66.779 5.451   1.242  2.518  H40 78F 49 
78F H41 H41 H 0 1 N N N 74.498 50.471 67.569 6.999   0.421  2.210  H41 78F 50 
78F H42 H42 H 0 1 N N N 72.282 54.420 66.357 2.225   1.214  0.772  H42 78F 51 
78F H43 H43 H 0 1 N N N 73.749 54.903 65.440 3.664   2.234  0.533  H43 78F 52 
78F H44 H44 H 0 1 N N N 72.118 55.223 64.759 3.035   1.252  -0.812 H44 78F 53 
78F H45 H45 H 0 1 N N N 73.827 50.977 60.868 5.431   -3.840 0.353  H45 78F 54 
78F H46 H46 H 0 1 N N N 74.018 52.756 60.708 4.396   -3.231 -0.961 H46 78F 55 
78F H47 H47 H 0 1 N N N 75.086 51.834 61.819 5.796   -2.276 -0.416 H47 78F 56 
78F H48 H48 H 0 1 N N N 76.748 51.700 64.922 6.507   -1.177 -1.913 H48 78F 57 
78F H49 H49 H 0 1 N N N 75.574 50.380 65.243 4.775   -1.589 -1.918 H49 78F 58 
78F H50 H50 H 0 1 N N N 75.424 51.373 63.754 5.458   -0.602 -3.232 H50 78F 59 
78F H6  H6  H 0 1 N Y N 74.202 59.746 66.908 -9.322  1.687  1.464  H6  78F 60 
78F OXT OXT O 0 1 N Y N 74.363 53.274 67.949 8.355   2.572  0.105  OXT 78F 61 
78F HXT HXT H 0 1 N Y N 74.417 53.949 68.615 9.197   2.598  -0.370 HXT 78F 62 
# 
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 
78F C26 C25 SING N N 1  
78F C26 C27 SING N N 2  
78F C25 O1  SING N N 3  
78F C27 C28 DOUB N E 4  
78F C33 O7  SING N N 5  
78F C28 C29 SING N N 6  
78F C29 C5  DOUB N E 7  
78F O1  C10 SING N N 8  
78F O7  C4  SING N N 9  
78F C5  C4  SING N N 10 
78F O2  C10 DOUB N N 11 
78F C10 C9  SING N N 12 
78F C4  C3  SING N N 13 
78F C9  C6  SING N N 14 
78F C9  N3  SING N N 15 
78F C3  C32 SING N N 16 
78F C3  C2  SING N N 17 
78F C6  C7  SING N N 18 
78F C34 O8  SING N N 19 
78F N3  N2  SING N N 20 
78F C2  O8  SING N N 21 
78F C2  C1  SING N N 22 
78F C7  C8  SING N N 23 
78F N2  C8  SING N N 24 
78F C1  C31 SING N N 25 
78F C1  C30 SING N N 26 
78F C30 O6  DOUB N N 27 
78F C1  H1  SING N N 28 
78F C2  H2  SING N N 29 
78F C3  H3  SING N N 30 
78F C4  H4  SING N N 31 
78F C5  H5  SING N N 32 
78F C6  H7  SING N N 33 
78F C6  H8  SING N N 34 
78F C7  H9  SING N N 35 
78F C7  H10 SING N N 36 
78F C8  H11 SING N N 37 
78F C8  H12 SING N N 38 
78F N3  H13 SING N N 39 
78F C9  H14 SING N N 40 
78F C25 H32 SING N N 41 
78F C25 H33 SING N N 42 
78F C26 H34 SING N N 43 
78F C26 H35 SING N N 44 
78F C27 H36 SING N N 45 
78F C28 H37 SING N N 46 
78F C29 H38 SING N N 47 
78F C31 H39 SING N N 48 
78F C31 H40 SING N N 49 
78F C31 H41 SING N N 50 
78F C32 H42 SING N N 51 
78F C32 H43 SING N N 52 
78F C32 H44 SING N N 53 
78F C33 H45 SING N N 54 
78F C33 H46 SING N N 55 
78F C33 H47 SING N N 56 
78F C34 H48 SING N N 57 
78F C34 H49 SING N N 58 
78F C34 H50 SING N N 59 
78F N2  H6  SING N N 60 
78F C30 OXT SING N N 61 
78F OXT HXT 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 
78F SMILES           ACDLabs              12.01 "C(C)(C(=O)O)C(OC)C(C)C([C@H]=C\C=C\CCOC(C1CCCNN1)=O)OC"                                                                                                                                      
78F InChI            InChI                1.03  "InChI=1S/C20H34N2O6/c1-14(18(27-4)15(2)19(23)24)17(26-3)11-7-5-6-8-13-28-20(25)16-10-9-12-21-22-16/h5-7,11,14-18,21-22H,8-10,12-13H2,1-4H3,(H,23,24)/b6-5+,11-7+/t14-,15+,16-,17-,18+/m0/s1" 
78F InChIKey         InChI                1.03  RVXHEXPQUYKMGS-JONDYOLGSA-N                                                                                                                                                                   
78F SMILES_CANONICAL CACTVS               3.385 "CO[C@@H](/C=C/C=C/CCOC(=O)[C@@H]1CCCNN1)[C@H](C)[C@@H](OC)[C@@H](C)C(O)=O"                                                                                                                   
78F SMILES           CACTVS               3.385 "CO[CH](C=CC=CCCOC(=O)[CH]1CCCNN1)[CH](C)[CH](OC)[CH](C)C(O)=O"                                                                                                                               
78F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]([C@H](/C=C/C=C/CCOC(=O)[C@@H]1CCCNN1)OC)[C@H]([C@@H](C)C(=O)O)OC"                                                                                                                    
78F SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C(C=CC=CCCOC(=O)C1CCCNN1)OC)C(C(C)C(=O)O)OC"                                                                                                                                              
# 
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 
78F "SYSTEMATIC NAME" ACDLabs              12.01 "(2R,3R,4S,5S,6E,8E)-11-{[(3S)-hexahydropyridazine-3-carbonyl]oxy}-3,5-dimethoxy-2,4-dimethylundeca-6,8-dienoic acid"                  
78F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},3~{R},4~{S},5~{S},6~{E},8~{E})-11-[[(3~{S})-1,2-diazinan-3-yl]carbonyloxy]-3,5-dimethoxy-2,4-dimethyl-undeca-6,8-dienoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
78F "Create component" 2016-09-12 RCSB 
78F "Initial release"  2017-01-25 RCSB 
# 
