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 #