data_MFK # _chem_comp.id MFK _chem_comp.name decanoyl-CoA _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H54 N7 O17 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-02 _chem_comp.pdbx_modified_date 2014-08-29 _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 921.783 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MFK _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 4MFK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 MFK CCG CCG C 0 1 N N N 33.181 39.415 -5.149 21.086 -5.564 1.427 CCG MFK 1 MFK CCF CCF C 0 1 N N N 33.782 40.810 -4.859 19.769 -4.958 1.917 CCF MFK 2 MFK CCE CCE C 0 1 N N N 32.695 41.800 -4.357 19.048 -4.289 0.745 CCE MFK 3 MFK CCD CCD C 0 1 N N N 32.299 41.493 -2.905 17.731 -3.684 1.235 CCD MFK 4 MFK CCC CCC C 0 1 N N N 31.140 42.471 -2.562 17.010 -3.014 0.064 CCC MFK 5 MFK CCB CCB C 0 1 N N N 30.330 41.991 -1.403 15.693 -2.409 0.554 CCB MFK 6 MFK CCA CCA C 0 1 N N N 29.251 43.033 -1.047 14.972 -1.740 -0.618 CCA MFK 7 MFK CBZ CBZ C 0 1 N N N 28.023 42.920 -1.969 13.655 -1.134 -0.128 CBZ MFK 8 MFK CAK CAK C 0 1 N N N 26.790 43.252 -1.132 12.934 -0.465 -1.300 CAK MFK 9 MFK CAJ CAJ C 0 1 N N N 25.600 42.929 -2.028 11.637 0.131 -0.817 CAJ MFK 10 MFK OAL OAL O 0 1 N N N 25.256 43.757 -2.873 11.321 0.031 0.350 OAL MFK 11 MFK SAI SAI S 0 1 N N N 24.822 41.216 -1.841 10.611 0.950 -1.916 SAI MFK 12 MFK CAH CAH C 0 1 N N N 23.946 41.208 -3.457 9.268 1.423 -0.798 CAH MFK 13 MFK CAG CAG C 0 1 N N N 24.931 41.150 -4.619 8.200 2.191 -1.580 CAG MFK 14 MFK NAF NAF N 0 1 N N N 24.202 41.355 -5.887 7.113 2.573 -0.675 NAF MFK 15 MFK CAE CAE C 0 1 N N N 23.584 40.323 -6.508 6.055 3.262 -1.146 CAE MFK 16 MFK OAM OAM O 0 1 N N N 23.637 39.151 -6.121 6.003 3.566 -2.319 OAM MFK 17 MFK CAD CAD C 0 1 N N N 22.782 40.727 -7.748 4.937 3.656 -0.215 CAD MFK 18 MFK CAC CAC C 0 1 N N N 22.337 39.520 -8.571 3.869 4.423 -0.997 CAC MFK 19 MFK NAB NAB N 0 1 N N N 23.591 38.904 -9.025 2.782 4.806 -0.092 NAB MFK 20 MFK CAA CAA C 0 1 N N N 24.166 39.221 -10.201 1.724 5.495 -0.564 CAA MFK 21 MFK OAO OAO O 0 1 N N N 23.664 39.976 -11.023 1.714 5.879 -1.714 OAO MFK 22 MFK CAN CAN C 0 1 N N R 25.459 38.477 -10.538 0.553 5.788 0.339 CAN MFK 23 MFK OAU OAU O 0 1 N N N 25.546 37.332 -9.683 0.906 5.486 1.690 OAU MFK 24 MFK CAP CAP C 0 1 N N N 26.741 39.368 -10.444 -0.642 4.930 -0.081 CAP MFK 25 MFK CAR CAR C 0 1 N N N 26.891 39.934 -9.030 -1.113 5.358 -1.472 CAR MFK 26 MFK CAS CAS C 0 1 N N N 26.658 40.495 -11.457 -0.226 3.458 -0.113 CAS MFK 27 MFK CAQ CAQ C 0 1 N N N 27.996 38.528 -10.750 -1.781 5.117 0.923 CAQ MFK 28 MFK OAT OAT O 0 1 N N N 27.894 37.897 -12.042 -2.898 4.315 0.531 OAT MFK 29 MFK PAV PAV P 0 1 N N N 29.175 37.410 -12.840 -4.276 4.265 1.361 PAV MFK 30 MFK OAX OAX O 0 1 N N N 30.196 38.465 -12.922 -4.983 5.711 1.314 OAX MFK 31 MFK OAW OAW O 0 1 N N N 28.733 36.779 -14.104 -3.993 3.901 2.767 OAW MFK 32 MFK OAY OAY O 0 1 N N N 29.683 36.334 -11.773 -5.256 3.167 0.709 OAY MFK 33 MFK PAZ PAZ P 0 1 N N N 30.744 35.097 -12.131 -6.596 2.427 1.207 PAZ MFK 34 MFK OBA OBA O 0 1 N N N 31.460 34.705 -10.831 -7.858 3.407 1.002 OBA MFK 35 MFK OBB OBB O 0 1 N N N 31.649 35.457 -13.256 -6.466 2.085 2.641 OBB MFK 36 MFK "O5'" "O5'" O 0 1 N N N 29.753 33.909 -12.530 -6.817 1.082 0.351 "O5'" MFK 37 MFK "C5'" "C5'" C 0 1 N N N 30.176 32.548 -12.654 -7.864 0.148 0.624 "C5'" MFK 38 MFK "C4'" "C4'" C 0 1 N N R 29.067 31.746 -13.376 -7.786 -1.011 -0.372 "C4'" MFK 39 MFK "O4'" "O4'" O 0 1 N N N 27.853 31.941 -12.665 -6.583 -1.766 -0.150 "O4'" MFK 40 MFK "C3'" "C3'" C 0 1 N N S 28.764 32.244 -14.809 -8.974 -1.968 -0.155 "C3'" MFK 41 MFK "O3'" "O3'" O 0 1 N N N 28.157 31.123 -15.500 -9.769 -2.056 -1.339 "O3'" MFK 42 MFK PBV PBV P 0 1 N N N 29.143 30.094 -16.317 -11.345 -1.730 -1.364 PBV MFK 43 MFK OBW OBW O 0 1 N N N 29.481 30.855 -17.633 -11.578 -0.373 -0.823 OBW MFK 44 MFK OBY OBY O 0 1 N N N 28.127 28.890 -16.568 -11.885 -1.804 -2.879 OBY MFK 45 MFK OBX OBX O 0 1 N N N 30.322 29.715 -15.508 -12.130 -2.809 -0.462 OBX MFK 46 MFK "C2'" "C2'" C 0 1 N N R 27.703 33.298 -14.560 -8.311 -3.332 0.154 "C2'" MFK 47 MFK "O2'" "O2'" O 0 1 N N N 26.851 33.458 -15.695 -9.003 -4.396 -0.501 "O2'" MFK 48 MFK "C1'" "C1'" C 0 1 N N R 26.898 32.639 -13.504 -6.892 -3.146 -0.441 "C1'" MFK 49 MFK N9 N9 N 0 1 Y N N 26.167 33.616 -12.667 -5.935 -4.038 0.217 N9 MFK 50 MFK C8 C8 C 0 1 Y N N 26.701 34.651 -12.004 -5.131 -3.723 1.271 C8 MFK 51 MFK N7 N7 N 0 1 Y N N 25.708 35.262 -11.359 -4.407 -4.752 1.602 N7 MFK 52 MFK C5 C5 C 0 1 Y N N 24.552 34.594 -11.579 -4.699 -5.791 0.783 C5 MFK 53 MFK C4 C4 C 0 1 Y N N 24.860 33.558 -12.388 -5.687 -5.347 -0.112 C4 MFK 54 MFK N3 N3 N 0 1 Y N N 23.924 32.691 -12.822 -6.155 -6.190 -1.027 N3 MFK 55 MFK C2 C2 C 0 1 Y N N 22.499 32.818 -12.427 -5.705 -7.425 -1.095 C2 MFK 56 MFK N1 N1 N 0 1 Y N N 22.275 33.960 -11.517 -4.780 -7.888 -0.274 N1 MFK 57 MFK C6 C6 C 0 1 Y N N 23.278 34.787 -11.163 -4.247 -7.116 0.668 C6 MFK 58 MFK N6 N6 N 0 1 N N N 23.011 35.788 -10.301 -3.279 -7.611 1.525 N6 MFK 59 MFK H1 H1 H 0 1 N N N 33.974 38.739 -5.502 20.879 -6.306 0.656 H1 MFK 60 MFK H2 H2 H 0 1 N N N 32.736 39.009 -4.229 21.716 -4.776 1.015 H2 MFK 61 MFK H3 H3 H 0 1 N N N 32.405 39.504 -5.923 21.599 -6.040 2.262 H3 MFK 62 MFK H4 H4 H 0 1 N N N 34.560 40.712 -4.088 19.138 -5.746 2.330 H4 MFK 63 MFK H5 H5 H 0 1 N N N 34.229 41.207 -5.783 19.975 -4.216 2.689 H5 MFK 64 MFK H6 H6 H 0 1 N N N 33.089 42.826 -4.413 19.678 -3.502 0.333 H6 MFK 65 MFK H7 H7 H 0 1 N N N 31.806 41.713 -4.998 18.841 -5.031 -0.026 H7 MFK 66 MFK H8 H8 H 0 1 N N N 31.960 40.451 -2.813 17.100 -4.471 1.648 H8 MFK 67 MFK H9 H9 H 0 1 N N N 33.153 41.661 -2.232 17.937 -2.941 2.007 H9 MFK 68 MFK H10 H10 H 0 1 N N N 31.566 43.455 -2.315 17.640 -2.227 -0.349 H10 MFK 69 MFK H11 H11 H 0 1 N N N 30.484 42.566 -3.440 16.804 -3.757 -0.708 H11 MFK 70 MFK H12 H12 H 0 1 N N N 29.845 41.040 -1.667 15.062 -3.196 0.966 H12 MFK 71 MFK H13 H13 H 0 1 N N N 30.989 41.838 -0.536 15.899 -1.667 1.325 H13 MFK 72 MFK H14 H14 H 0 1 N N N 29.681 44.040 -1.148 15.603 -0.952 -1.031 H14 MFK 73 MFK H15 H15 H 0 1 N N N 28.931 42.874 -0.007 14.766 -2.482 -1.390 H15 MFK 74 MFK H16 H16 H 0 1 N N N 27.944 41.897 -2.366 13.025 -1.922 0.285 H16 MFK 75 MFK H17 H17 H 0 1 N N N 28.113 43.631 -2.804 13.861 -0.392 0.643 H17 MFK 76 MFK H18 H18 H 0 1 N N N 26.787 44.317 -0.855 13.565 0.322 -1.713 H18 MFK 77 MFK H19 H19 H 0 1 N N N 26.765 42.636 -0.221 12.728 -1.207 -2.071 H19 MFK 78 MFK H20 H20 H 0 1 N N N 23.344 42.124 -3.543 8.825 0.527 -0.362 H20 MFK 79 MFK H21 H21 H 0 1 N N N 23.286 40.329 -3.503 9.662 2.057 -0.004 H21 MFK 80 MFK H22 H22 H 0 1 N N N 25.425 40.167 -4.634 8.642 3.086 -2.015 H22 MFK 81 MFK H23 H23 H 0 1 N N N 25.688 41.939 -4.499 7.805 1.557 -2.374 H23 MFK 82 MFK H24 H24 H 0 1 N N N 24.164 42.268 -6.292 7.155 2.330 0.263 H24 MFK 83 MFK H25 H25 H 0 1 N N N 23.409 41.373 -8.379 4.495 2.760 0.220 H25 MFK 84 MFK H26 H26 H 0 1 N N N 21.890 41.284 -7.426 5.331 4.290 0.579 H26 MFK 85 MFK H27 H27 H 0 1 N N N 21.727 39.838 -9.429 4.311 5.319 -1.433 H27 MFK 86 MFK H28 H28 H 0 1 N N N 21.761 38.818 -7.951 3.474 3.790 -1.791 H28 MFK 87 MFK H29 H29 H 0 1 N N N 24.034 38.225 -8.440 2.824 4.563 0.846 H29 MFK 88 MFK H30 H30 H 0 1 N N N 25.380 38.134 -11.580 0.289 6.843 0.260 H30 MFK 89 MFK H31 H31 H 0 1 N N N 24.754 36.814 -9.764 1.153 4.562 1.835 H31 MFK 90 MFK H32 H32 H 0 1 N N N 26.950 39.107 -8.308 -0.329 5.152 -2.201 H32 MFK 91 MFK H33 H33 H 0 1 N N N 27.809 40.537 -8.972 -2.011 4.801 -1.739 H33 MFK 92 MFK H34 H34 H 0 1 N N N 26.022 40.566 -8.794 -1.335 6.425 -1.469 H34 MFK 93 MFK H35 H35 H 0 1 N N N 25.766 41.106 -11.254 0.109 3.154 0.878 H35 MFK 94 MFK H36 H36 H 0 1 N N N 27.558 41.123 -11.381 -1.078 2.847 -0.412 H36 MFK 95 MFK H37 H37 H 0 1 N N N 26.590 40.073 -12.470 0.586 3.325 -0.828 H37 MFK 96 MFK H38 H38 H 0 1 N N N 28.106 37.752 -9.978 -1.446 4.812 1.914 H38 MFK 97 MFK H39 H39 H 0 1 N N N 28.879 39.184 -10.739 -2.078 6.165 0.946 H39 MFK 98 MFK H40 H40 H 0 1 N N N 30.441 38.599 -13.830 -5.198 6.015 0.421 H40 MFK 99 MFK H41 H41 H 0 1 N N N 32.400 34.757 -10.959 -8.004 3.673 0.084 H41 MFK 100 MFK H42 H42 H 0 1 N N N 30.350 32.122 -11.655 -7.753 -0.236 1.638 H42 MFK 101 MFK H43 H43 H 0 1 N N N 31.106 32.502 -13.239 -8.828 0.646 0.528 H43 MFK 102 MFK H44 H44 H 0 1 N N N 29.345 30.682 -13.408 -7.799 -0.625 -1.391 H44 MFK 103 MFK H45 H45 H 0 1 N N N 29.657 32.647 -15.310 -9.581 -1.639 0.689 H45 MFK 104 MFK H46 H46 H 0 1 N N N 27.905 28.850 -17.491 -12.830 -1.618 -2.969 H46 MFK 105 MFK H47 H47 H 0 1 N N N 31.113 30.010 -15.943 -12.022 -3.723 -0.759 H47 MFK 106 MFK H48 H48 H 0 1 N N N 28.144 34.245 -14.216 -8.262 -3.506 1.230 H48 MFK 107 MFK H49 H49 H 0 1 N N N 26.198 34.123 -15.510 -8.625 -5.271 -0.338 H49 MFK 108 MFK H50 H50 H 0 1 N N N 26.192 31.928 -13.957 -6.902 -3.321 -1.517 H50 MFK 109 MFK H51 H51 H 0 1 N N N 27.742 34.937 -11.994 -5.100 -2.760 1.760 H51 MFK 110 MFK H52 H52 H 0 1 N N N 21.718 32.154 -12.765 -6.107 -8.084 -1.850 H52 MFK 111 MFK H53 H53 H 0 1 N N N 22.045 35.757 -10.042 -2.905 -7.042 2.215 H53 MFK 112 MFK H54 H54 H 0 1 N N N 23.578 35.684 -9.484 -2.975 -8.528 1.435 H54 MFK 113 # 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 MFK OBW PBV DOUB N N 1 MFK OBY PBV SING N N 2 MFK PBV OBX SING N N 3 MFK PBV "O3'" SING N N 4 MFK "O2'" "C2'" SING N N 5 MFK "O3'" "C3'" SING N N 6 MFK "C3'" "C2'" SING N N 7 MFK "C3'" "C4'" SING N N 8 MFK "C2'" "C1'" SING N N 9 MFK OAW PAV DOUB N N 10 MFK "C1'" N9 SING N N 11 MFK "C1'" "O4'" SING N N 12 MFK "C4'" "O4'" SING N N 13 MFK "C4'" "C5'" SING N N 14 MFK OBB PAZ DOUB N N 15 MFK OAX PAV SING N N 16 MFK PAV OAT SING N N 17 MFK PAV OAY SING N N 18 MFK N3 C2 DOUB Y N 19 MFK N3 C4 SING Y N 20 MFK N9 C4 SING Y N 21 MFK N9 C8 SING Y N 22 MFK "C5'" "O5'" SING N N 23 MFK "O5'" PAZ SING N N 24 MFK C2 N1 SING Y N 25 MFK C4 C5 DOUB Y N 26 MFK PAZ OAY SING N N 27 MFK PAZ OBA SING N N 28 MFK OAT CAQ SING N N 29 MFK C8 N7 DOUB Y N 30 MFK C5 N7 SING Y N 31 MFK C5 C6 SING Y N 32 MFK N1 C6 DOUB Y N 33 MFK CAS CAP SING N N 34 MFK C6 N6 SING N N 35 MFK OAO CAA DOUB N N 36 MFK CAQ CAP SING N N 37 MFK CAN CAP SING N N 38 MFK CAN CAA SING N N 39 MFK CAN OAU SING N N 40 MFK CAP CAR SING N N 41 MFK CAA NAB SING N N 42 MFK NAB CAC SING N N 43 MFK CAC CAD SING N N 44 MFK CAD CAE SING N N 45 MFK CAE OAM DOUB N N 46 MFK CAE NAF SING N N 47 MFK NAF CAG SING N N 48 MFK CCG CCF SING N N 49 MFK CCF CCE SING N N 50 MFK CAG CAH SING N N 51 MFK CCE CCD SING N N 52 MFK CAH SAI SING N N 53 MFK CCD CCC SING N N 54 MFK OAL CAJ DOUB N N 55 MFK CCC CCB SING N N 56 MFK CAJ SAI SING N N 57 MFK CAJ CAK SING N N 58 MFK CBZ CAK SING N N 59 MFK CBZ CCA SING N N 60 MFK CCB CCA SING N N 61 MFK CCG H1 SING N N 62 MFK CCG H2 SING N N 63 MFK CCG H3 SING N N 64 MFK CCF H4 SING N N 65 MFK CCF H5 SING N N 66 MFK CCE H6 SING N N 67 MFK CCE H7 SING N N 68 MFK CCD H8 SING N N 69 MFK CCD H9 SING N N 70 MFK CCC H10 SING N N 71 MFK CCC H11 SING N N 72 MFK CCB H12 SING N N 73 MFK CCB H13 SING N N 74 MFK CCA H14 SING N N 75 MFK CCA H15 SING N N 76 MFK CBZ H16 SING N N 77 MFK CBZ H17 SING N N 78 MFK CAK H18 SING N N 79 MFK CAK H19 SING N N 80 MFK CAH H20 SING N N 81 MFK CAH H21 SING N N 82 MFK CAG H22 SING N N 83 MFK CAG H23 SING N N 84 MFK NAF H24 SING N N 85 MFK CAD H25 SING N N 86 MFK CAD H26 SING N N 87 MFK CAC H27 SING N N 88 MFK CAC H28 SING N N 89 MFK NAB H29 SING N N 90 MFK CAN H30 SING N N 91 MFK OAU H31 SING N N 92 MFK CAR H32 SING N N 93 MFK CAR H33 SING N N 94 MFK CAR H34 SING N N 95 MFK CAS H35 SING N N 96 MFK CAS H36 SING N N 97 MFK CAS H37 SING N N 98 MFK CAQ H38 SING N N 99 MFK CAQ H39 SING N N 100 MFK OAX H40 SING N N 101 MFK OBA H41 SING N N 102 MFK "C5'" H42 SING N N 103 MFK "C5'" H43 SING N N 104 MFK "C4'" H44 SING N N 105 MFK "C3'" H45 SING N N 106 MFK OBY H46 SING N N 107 MFK OBX H47 SING N N 108 MFK "C2'" H48 SING N N 109 MFK "O2'" H49 SING N N 110 MFK "C1'" H50 SING N N 111 MFK C8 H51 SING N N 112 MFK C2 H52 SING N N 113 MFK N6 H53 SING N N 114 MFK N6 H54 SING N N 115 # 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 MFK SMILES ACDLabs 12.01 "O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCCCC" MFK InChI InChI 1.03 ;InChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t20-,24-,25-,26+,30-/m1/s1 ; MFK InChIKey InChI 1.03 CNKJPHSEFDPYDB-HSJNEKGZSA-N MFK SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23" MFK SMILES CACTVS 3.385 "CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23" MFK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O" MFK SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O" # 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 MFK "SYSTEMATIC NAME" ACDLabs 12.01 ;S-{(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} decanethioate (non-preferred name) ; MFK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] decanethioate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MFK "Create component" 2013-09-02 PDBJ MFK "Initial release" 2014-09-03 RCSB #