data_FFK
# 
_chem_comp.id                                    FFK 
_chem_comp.name                                  
"[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] [oxidanyl-[(2~{Z},6~{Z},10~{Z})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] hydrogen phosphate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H49 N O12 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-06-27 
_chem_comp.pdbx_modified_date                    2018-11-09 
_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                        653.636 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FFK 
_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        6GXC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
FFK C13 C1  C 0 1 N N N 93.581 42.215 190.867 2.267  -4.388 -1.313 C13 FFK 1  
FFK C24 C2  C 0 1 N N N 83.909 41.050 196.979 -2.560 3.224  1.344  C24 FFK 2  
FFK C26 C3  C 0 1 N N N 83.784 40.215 199.421 -4.599 2.586  2.526  C26 FFK 3  
FFK C28 C4  C 0 1 N N N 84.054 39.130 200.487 -5.344 2.142  3.758  C28 FFK 4  
FFK C01 C5  C 0 1 N N S 87.709 43.138 190.971 6.082  -0.279 1.413  C01 FFK 5  
FFK C02 C6  C 0 1 N N R 89.116 43.037 191.457 4.983  -1.345 1.361  C02 FFK 6  
FFK C03 C7  C 0 1 N N R 89.634 41.658 191.341 4.647  -1.645 -0.103 C03 FFK 7  
FFK C04 C8  C 0 1 N N R 88.883 40.674 192.310 4.230  -0.347 -0.799 C04 FFK 8  
FFK C06 C9  C 0 1 N N R 86.790 42.124 191.605 5.609  0.966  0.659  C06 FFK 9  
FFK C07 C10 C 0 1 N N N 85.656 41.880 190.586 6.724  2.014  0.655  C07 FFK 10 
FFK C12 C11 C 0 1 N N N 92.033 42.111 190.589 3.400  -3.397 -1.249 C12 FFK 11 
FFK C25 C12 C 0 1 N N N 84.113 39.978 198.087 -3.303 2.765  2.573  C25 FFK 12 
FFK C27 C13 C 0 1 N N N 83.257 41.580 199.962 -5.347 2.825  1.239  C27 FFK 13 
FFK C29 C14 C 0 1 N N N 81.769 41.848 199.755 -5.463 1.510  0.465  C29 FFK 14 
FFK C30 C15 C 0 1 N N N 80.838 40.648 199.347 -6.210 1.748  -0.821 C30 FFK 15 
FFK C31 C16 C 0 1 N N N 79.550 40.519 199.730 -5.632 1.501  -1.970 C31 FFK 16 
FFK C32 C17 C 0 1 N N N 78.855 41.517 200.645 -4.204 1.019  -2.007 C32 FFK 17 
FFK C33 C18 C 0 1 N N N 78.686 39.336 199.243 -6.394 1.698  -3.255 C33 FFK 18 
FFK C34 C19 C 0 1 N N N 78.239 40.855 201.923 -4.182 -0.510 -2.008 C34 FFK 19 
FFK C35 C20 C 0 1 N N N 77.802 41.981 202.922 -2.755 -0.992 -2.045 C35 FFK 20 
FFK C36 C21 C 0 1 N N N 78.093 42.006 204.251 -2.289 -1.735 -1.072 C36 FFK 21 
FFK C37 C22 C 0 1 N N N 77.598 43.187 205.043 -0.856 -2.201 -1.099 C37 FFK 22 
FFK C38 C23 C 0 1 N N N 78.894 40.900 205.048 -3.186 -2.124 0.075  C38 FFK 23 
FFK C39 C24 C 0 1 N N N 77.920 40.113 205.993 -3.857 -3.464 -0.234 C39 FFK 24 
FFK C40 C25 C 0 1 N N N 77.143 39.061 205.146 -4.754 -3.852 0.913  C40 FFK 25 
FFK C41 C26 C 0 1 N N N 76.364 38.153 205.744 -4.601 -5.013 1.500  C41 FFK 26 
FFK C42 C27 C 0 1 N N N 76.213 38.188 207.273 -3.528 -5.960 1.028  C42 FFK 27 
FFK C43 C28 C 0 1 N N N 75.595 37.083 204.893 -5.497 -5.402 2.647  C43 FFK 28 
FFK N14 N1  N 0 1 N N N 91.101 41.720 191.690 3.546  -2.609 -0.165 N14 FFK 29 
FFK O05 O1  O 0 1 N N N 87.352 40.790 191.977 5.284  0.612  -0.687 O05 FFK 30 
FFK O08 O2  O 0 1 N N N 85.122 43.123 190.234 6.244  3.218  0.054  O08 FFK 31 
FFK O09 O3  O 0 1 N N N 87.192 44.502 191.196 6.353  0.061  2.774  O09 FFK 32 
FFK O10 O4  O 0 1 N N N 89.972 43.951 190.659 5.443  -2.537 2.001  O10 FFK 33 
FFK O11 O5  O 0 1 N N N 91.579 42.335 189.524 4.180  -3.307 -2.174 O11 FFK 34 
FFK O15 O6  O 0 1 N N N 89.236 40.965 193.533 3.050  0.168  -0.179 O15 FFK 35 
FFK O17 O7  O 0 1 N N N 87.534 39.743 195.114 2.604  2.194  -1.618 O17 FFK 36 
FFK O18 O8  O 0 1 N N N 88.996 41.080 196.090 1.255  0.116  -2.100 O18 FFK 37 
FFK O19 O9  O 0 1 N N N 87.124 42.244 194.767 0.828  1.554  0.059  O19 FFK 38 
FFK O21 O10 O 0 1 N N N 85.057 40.829 194.084 -1.040 2.563  -1.306 O21 FFK 39 
FFK O22 O11 O 0 1 N N N 84.656 43.005 194.594 0.337  4.137  0.107  O22 FFK 40 
FFK O23 O12 O 0 1 N N N 85.231 41.401 196.550 -1.365 2.454  1.195  O23 FFK 41 
FFK P16 P1  P 0 1 N N N 88.223 41.015 194.874 1.949  1.033  -0.974 P16 FFK 42 
FFK P20 P2  P 0 1 N N N 85.510 41.886 194.979 -0.326 2.675  -0.015 P20 FFK 43 
FFK H1  H1  H 0 1 N N N 94.101 42.513 189.944 1.395  -3.916 -1.765 H1  FFK 44 
FFK H2  H2  H 0 1 N N N 93.763 42.967 191.649 2.568  -5.246 -1.915 H2  FFK 45 
FFK H3  H3  H 0 1 N N N 93.960 41.238 191.202 2.019  -4.721 -0.306 H3  FFK 46 
FFK H4  H4  H 0 1 N N N 83.388 41.930 197.384 -3.192 3.088  0.466  H4  FFK 47 
FFK H5  H5  H 0 1 N N N 83.329 40.634 196.142 -2.303 4.278  1.447  H5  FFK 48 
FFK H6  H6  H 0 1 N N N 83.731 39.496 201.473 -5.378 1.053  3.789  H6  FFK 49 
FFK H7  H7  H 0 1 N N N 83.493 38.219 200.232 -4.832 2.515  4.646  H7  FFK 50 
FFK H8  H8  H 0 1 N N N 85.130 38.903 200.515 -6.359 2.537  3.731  H8  FFK 51 
FFK H9  H9  H 0 1 N N N 87.714 42.951 189.887 6.988  -0.666 0.947  H9  FFK 52 
FFK H10 H10 H 0 1 N N N 89.151 43.346 192.512 4.093  -0.978 1.871  H10 FFK 53 
FFK H11 H11 H 0 1 N N N 89.516 41.297 190.309 5.523  -2.061 -0.600 H11 FFK 54 
FFK H12 H12 H 0 1 N N N 89.197 39.654 192.044 4.031  -0.546 -1.852 H12 FFK 55 
FFK H13 H13 H 0 1 N N N 86.344 42.577 192.503 4.727  1.376  1.151  H13 FFK 56 
FFK H14 H14 H 0 1 N N N 84.875 41.252 191.039 7.034  2.218  1.680  H14 FFK 57 
FFK H15 H15 H 0 1 N N N 86.057 41.379 189.693 7.575  1.638  0.086  H15 FFK 58 
FFK H16 H16 H 0 1 N N N 84.524 39.017 197.814 -2.765 2.584  3.492  H16 FFK 59 
FFK H17 H17 H 0 1 N N N 83.459 41.615 201.043 -6.344 3.204  1.463  H17 FFK 60 
FFK H18 H18 H 0 1 N N N 81.683 42.608 198.965 -4.466 1.130  0.242  H18 FFK 61 
FFK H19 H19 H 0 1 N N N 81.257 39.876 198.719 -7.223 2.123  -0.796 H19 FFK 62 
FFK H20 H20 H 0 1 N N N 79.590 42.272 200.962 -3.719 1.391  -2.909 H20 FFK 63 
FFK H21 H21 H 0 1 N N N 78.047 42.006 200.080 -3.673 1.390  -1.130 H21 FFK 64 
FFK H22 H22 H 0 1 N N N 77.675 39.420 199.669 -6.250 2.719  -3.610 H22 FFK 65 
FFK H23 H23 H 0 1 N N N 78.624 39.355 198.145 -6.027 0.998  -4.006 H23 FFK 66 
FFK H24 H24 H 0 1 N N N 79.143 38.390 199.568 -7.455 1.520  -3.080 H24 FFK 67 
FFK H25 H25 H 0 1 N N N 77.363 40.253 201.640 -4.668 -0.882 -1.106 H25 FFK 68 
FFK H26 H26 H 0 1 N N N 78.989 40.209 202.401 -4.713 -0.881 -2.885 H26 FFK 69 
FFK H27 H27 H 0 1 N N N 77.224 42.802 202.524 -2.116 -0.725 -2.874 H27 FFK 70 
FFK H28 H28 H 0 1 N N N 77.902 43.078 206.094 -0.226 -1.467 -0.596 H28 FFK 71 
FFK H29 H29 H 0 1 N N N 78.029 44.111 204.631 -0.776 -3.160 -0.587 H29 FFK 72 
FFK H30 H30 H 0 1 N N N 76.501 43.235 204.982 -0.530 -2.312 -2.133 H30 FFK 73 
FFK H31 H31 H 0 1 N N N 79.356 40.200 204.336 -2.593 -2.216 0.985  H31 FFK 74 
FFK H32 H32 H 0 1 N N N 79.678 41.381 205.651 -3.950 -1.359 0.215  H32 FFK 75 
FFK H33 H33 H 0 1 N N N 78.498 39.603 206.778 -4.450 -3.372 -1.144 H33 FFK 76 
FFK H34 H34 H 0 1 N N N 77.209 40.812 206.457 -3.093 -4.229 -0.373 H34 FFK 77 
FFK H35 H35 H 0 1 N N N 77.234 39.065 204.070 -5.523 -3.174 1.251  H35 FFK 78 
FFK H36 H36 H 0 1 N N N 76.827 39.003 207.684 -2.587 -5.720 1.523  H36 FFK 79 
FFK H37 H37 H 0 1 N N N 75.158 38.357 207.533 -3.814 -6.984 1.270  H37 FFK 80 
FFK H38 H38 H 0 1 N N N 76.546 37.229 207.696 -3.406 -5.863 -0.051 H38 FFK 81 
FFK H39 H39 H 0 1 N N N 75.013 36.431 205.561 -6.205 -4.597 2.844  H39 FFK 82 
FFK H40 H40 H 0 1 N N N 74.915 37.591 204.193 -6.042 -6.310 2.391  H40 FFK 83 
FFK H41 H41 H 0 1 N N N 76.317 36.476 204.327 -4.893 -5.579 3.537  H41 FFK 84 
FFK H42 H42 H 0 1 N N N 91.432 41.510 192.610 2.922  -2.681 0.574  H42 FFK 85 
FFK H43 H43 H 0 1 N N N 84.420 43.000 189.606 6.900  3.928  0.018  H43 FFK 86 
FFK H44 H44 H 0 1 N N N 86.296 44.557 190.884 7.040  0.733  2.883  H44 FFK 87 
FFK H45 H45 H 0 1 N N N 90.621 43.444 190.185 5.680  -2.418 2.931  H45 FFK 88 
FFK H46 H46 H 0 1 N N N 88.814 40.314 196.622 0.805  -0.665 -1.749 H46 FFK 89 
FFK H47 H47 H 0 1 N N N 84.072 42.733 193.896 0.823  4.281  0.931  H47 FFK 90 
FFK H48 H48 H 0 1 N N N 83.817 42.381 199.458 -4.807 3.555  0.635  H48 FFK 91 
FFK H49 H49 H 0 1 N N N 81.378 42.255 200.699 -6.003 0.780  1.069  H49 FFK 92 
# 
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 
FFK O11 C12 DOUB N N 1  
FFK O08 C07 SING N N 2  
FFK C07 C06 SING N N 3  
FFK C12 C13 SING N N 4  
FFK C12 N14 SING N N 5  
FFK O10 C02 SING N N 6  
FFK C01 O09 SING N N 7  
FFK C01 C02 SING N N 8  
FFK C01 C06 SING N N 9  
FFK C03 C02 SING N N 10 
FFK C03 N14 SING N N 11 
FFK C03 C04 SING N N 12 
FFK C06 O05 SING N N 13 
FFK O05 C04 SING N N 14 
FFK C04 O15 SING N N 15 
FFK O15 P16 SING N N 16 
FFK O21 P20 DOUB N N 17 
FFK O22 P20 SING N N 18 
FFK O19 P16 SING N N 19 
FFK O19 P20 SING N N 20 
FFK P16 O17 DOUB N N 21 
FFK P16 O18 SING N N 22 
FFK P20 O23 SING N N 23 
FFK O23 C24 SING N N 24 
FFK C24 C25 SING N N 25 
FFK C25 C26 DOUB N Z 26 
FFK C33 C31 SING N N 27 
FFK C30 C31 DOUB N Z 28 
FFK C30 C29 SING N N 29 
FFK C26 C27 SING N N 30 
FFK C26 C28 SING N N 31 
FFK C31 C32 SING N N 32 
FFK C29 C27 SING N N 33 
FFK C32 C34 SING N N 34 
FFK C34 C35 SING N N 35 
FFK C35 C36 DOUB N Z 36 
FFK C36 C37 SING N N 37 
FFK C36 C38 SING N N 38 
FFK C43 C41 SING N N 39 
FFK C38 C39 SING N N 40 
FFK C40 C41 DOUB N N 41 
FFK C40 C39 SING N N 42 
FFK C41 C42 SING N N 43 
FFK C13 H1  SING N N 44 
FFK C13 H2  SING N N 45 
FFK C13 H3  SING N N 46 
FFK C24 H4  SING N N 47 
FFK C24 H5  SING N N 48 
FFK C28 H6  SING N N 49 
FFK C28 H7  SING N N 50 
FFK C28 H8  SING N N 51 
FFK C01 H9  SING N N 52 
FFK C02 H10 SING N N 53 
FFK C03 H11 SING N N 54 
FFK C04 H12 SING N N 55 
FFK C06 H13 SING N N 56 
FFK C07 H14 SING N N 57 
FFK C07 H15 SING N N 58 
FFK C25 H16 SING N N 59 
FFK C27 H17 SING N N 60 
FFK C29 H18 SING N N 61 
FFK C30 H19 SING N N 62 
FFK C32 H20 SING N N 63 
FFK C32 H21 SING N N 64 
FFK C33 H22 SING N N 65 
FFK C33 H23 SING N N 66 
FFK C33 H24 SING N N 67 
FFK C34 H25 SING N N 68 
FFK C34 H26 SING N N 69 
FFK C35 H27 SING N N 70 
FFK C37 H28 SING N N 71 
FFK C37 H29 SING N N 72 
FFK C37 H30 SING N N 73 
FFK C38 H31 SING N N 74 
FFK C38 H32 SING N N 75 
FFK C39 H33 SING N N 76 
FFK C39 H34 SING N N 77 
FFK C40 H35 SING N N 78 
FFK C42 H36 SING N N 79 
FFK C42 H37 SING N N 80 
FFK C42 H38 SING N N 81 
FFK C43 H39 SING N N 82 
FFK C43 H40 SING N N 83 
FFK C43 H41 SING N N 84 
FFK N14 H42 SING N N 85 
FFK O08 H43 SING N N 86 
FFK O09 H44 SING N N 87 
FFK O10 H45 SING N N 88 
FFK O18 H46 SING N N 89 
FFK O22 H47 SING N N 90 
FFK C27 H48 SING N N 91 
FFK C29 H49 SING N N 92 
# 
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 
FFK InChI            InChI                1.03  
;InChI=1S/C28H49NO12P2/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-38-42(34,35)41-43(36,37)40-28-25(29-23(6)31)27(33)26(32)24(18-30)39-28/h10,12,14,16,24-28,30,32-33H,7-9,11,13,15,17-18H2,1-6H3,(H,29,31)(H,34,35)(H,36,37)/b20-12-,21-14-,22-16-/t24-,25-,26-,27-,28-/m1/s1
;
FFK InChIKey         InChI                1.03  MCKZOQNLWLVDRX-ADLZVGHSSA-N 
FFK SMILES_CANONICAL CACTVS               3.385 "CC(C)=CCCC(\C)=C/CC\C(C)=C/CCC(\C)=C/CO[P](O)(=O)O[P](O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O" 
FFK SMILES           CACTVS               3.385 "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(=O)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O" 
FFK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=CCC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)/C)/C)/C)C" 
FFK SMILES           "OpenEye OEToolkits" 2.0.6 "CC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)C)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 
FFK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 
"[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] [oxidanyl-[(2~{Z},6~{Z},10~{Z})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]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 
FFK "Create component" 2018-06-27 EBI  
FFK "Initial release"  2018-11-14 RCSB 
# 
