data_NHM # _chem_comp.id NHM _chem_comp.name "S-(2-OXO)PENTADECYLCOA" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H64 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 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 991.916 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NHM _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2NMT _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 NHM N6A N6A N 0 1 N N N 19.965 25.077 76.008 8.578 -1.980 -9.891 N6A NHM 1 NHM C6A C6A C 0 1 Y N N 19.090 24.250 76.755 7.759 -1.053 -10.512 C6A NHM 2 NHM N1A N1A N 0 1 Y N N 19.419 23.972 78.000 8.251 -0.203 -11.408 N1A NHM 3 NHM C2A C2A C 0 1 Y N N 18.624 23.201 78.731 7.478 0.683 -12.006 C2A NHM 4 NHM N3A N3A N 0 1 Y N N 17.495 22.628 78.388 6.189 0.779 -11.757 N3A NHM 5 NHM C4A C4A C 0 1 Y N N 17.037 22.865 77.032 5.606 -0.032 -10.880 C4A NHM 6 NHM C5A C5A C 0 1 Y N N 17.860 23.704 76.177 6.388 -0.990 -10.212 C5A NHM 7 NHM N9A N9A N 0 1 Y N N 15.950 22.459 76.313 4.330 -0.185 -10.402 N9A NHM 8 NHM N7A N7A N 0 1 Y N N 17.320 23.853 74.922 5.562 -1.671 -9.382 N7A NHM 9 NHM C8A C8A C 0 1 Y N N 16.198 23.080 75.118 4.353 -1.201 -9.492 C8A NHM 10 NHM CEM CEM C 0 1 N N N 24.994 17.313 88.340 5.589 0.348 27.089 CEM NHM 11 NHM CAM CAM C 0 1 N N N 23.392 18.648 83.969 3.810 0.081 22.428 CAM NHM 12 NHM CBM CBM C 0 1 N N N 24.444 18.066 84.910 3.578 0.668 23.821 CBM NHM 13 NHM CCM CCM C 0 1 N N N 23.868 17.232 86.038 4.699 0.215 24.758 CCM NHM 14 NHM CDM CDM C 0 1 N N N 24.947 16.675 86.959 4.468 0.802 26.152 CDM NHM 15 NHM C9M C9M C 0 1 N N N 22.919 20.076 84.337 2.689 0.535 21.490 C9M NHM 16 NHM C8M C8M C 0 1 N N N 21.970 20.675 83.316 2.920 -0.052 20.097 C8M NHM 17 NHM C7M C7M C 0 1 N N N 22.540 20.597 81.896 1.799 0.401 19.160 C7M NHM 18 NHM C6M C6M C 0 1 N N N 21.507 20.836 80.781 2.030 -0.186 17.766 C6M NHM 19 NHM C2M C2M C 0 1 N N N 24.240 24.211 78.677 0.251 -0.453 13.104 C2M NHM 20 NHM C3M C3M C 0 1 N N N 22.827 23.717 78.439 0.019 0.133 14.498 C3M NHM 21 NHM C4M C4M C 0 1 N N N 22.638 22.295 78.988 1.140 -0.320 15.435 C4M NHM 22 NHM C5M C5M C 0 1 N N N 21.636 22.225 80.151 0.909 0.267 16.829 C5M NHM 23 NHM C1M C1M C 0 1 N N N 24.889 24.684 77.427 -0.853 -0.007 12.181 C1M NHM 24 NHM O1M O1M O 0 1 N N N 25.377 23.878 76.683 -1.734 0.707 12.595 O1M NHM 25 NHM CP CP C 0 1 N N N 24.931 26.150 77.064 -0.857 -0.452 10.741 CP NHM 26 NHM P3X P3X P 0 1 N N N 10.933 21.020 78.584 -0.538 1.114 -13.584 P3X NHM 27 NHM O7A O7A O 0 1 N N N 9.727 20.063 78.001 -0.842 2.283 -14.648 O7A NHM 28 NHM O8A O8A O 0 1 N N N 10.575 22.595 78.370 -0.217 -0.254 -14.368 O8A NHM 29 NHM O9A O9A O 0 1 N N N 11.167 20.777 80.132 -1.719 0.919 -12.714 O9A NHM 30 NHM O3X O3X O 0 1 N N N 12.253 20.625 77.826 0.729 1.526 -12.682 O3X NHM 31 NHM S1 S1 S 0 1 N N N 23.521 26.743 76.082 -2.303 0.246 9.897 S1 NHM 32 NHM N4 N4 N 0 1 N N N 22.964 24.989 72.582 -2.991 -0.516 5.975 N4 NHM 33 NHM C5 C5 C 0 1 N N N 22.210 25.374 71.594 -3.872 -0.236 4.995 C5 NHM 34 NHM O5 O5 O 0 1 N N N 21.183 26.003 71.746 -4.829 0.471 5.224 O5 NHM 35 NHM C6 C6 C 0 1 N N N 22.712 24.986 70.181 -3.667 -0.802 3.613 C6 NHM 36 NHM C7 C7 C 0 1 N N N 21.626 24.942 69.061 -4.800 -0.334 2.697 C7 NHM 37 NHM N8 N8 N 0 1 N N N 20.428 24.352 69.570 -4.601 -0.884 1.354 N8 NHM 38 NHM C9 C9 C 0 1 N N N 20.259 23.066 69.679 -5.482 -0.603 0.374 C9 NHM 39 NHM O9 O9 O 0 1 N N N 21.093 22.201 69.352 -6.487 0.026 0.624 O9 NHM 40 NHM C13 C13 C 0 1 N N N 19.536 23.248 72.731 -4.363 1.223 -1.518 C13 NHM 41 NHM C11 C11 C 0 1 N N N 19.036 22.141 71.773 -4.059 -0.272 -1.629 C11 NHM 42 NHM C14 C14 C 0 1 N N N 19.990 20.922 71.890 -2.773 -0.589 -0.864 C14 NHM 43 NHM C12 C12 C 0 1 N N N 17.638 21.723 72.214 -3.883 -0.649 -3.102 C12 NHM 44 NHM P1A P1A P 0 1 N N S 14.362 18.949 72.299 -1.396 -0.027 -7.426 P1A NHM 45 NHM O2A O2A O 0 1 N N N 12.987 18.388 71.657 -1.142 -1.484 -7.465 O2A NHM 46 NHM O1A O1A O 0 1 N N N 15.609 17.963 71.958 -2.794 0.294 -8.157 O1A NHM 47 NHM O3A O3A O 0 1 N N N 14.597 20.425 71.726 -1.466 0.464 -5.894 O3A NHM 48 NHM O5X O5X O 0 1 N N N 14.162 19.054 73.860 -0.203 0.745 -8.183 O5X NHM 49 NHM C4X C4X C 0 1 N N R 13.410 19.963 75.849 0.923 0.967 -10.309 C4X NHM 50 NHM O4X O4X O 0 1 N N N 14.776 20.247 76.276 2.197 0.657 -9.721 O4X NHM 51 NHM C1X C1X C 0 1 N N R 14.835 21.618 76.752 3.155 0.593 -10.800 C1X NHM 52 NHM C2X C2X C 0 1 N N R 13.440 22.244 76.481 2.377 -0.123 -11.932 C2X NHM 53 NHM O2X O2X O 0 1 N N N 13.127 23.241 77.456 2.914 0.214 -13.213 O2X NHM 54 NHM C3X C3X C 0 1 N N S 12.548 21.036 76.517 0.948 0.454 -11.762 C3X NHM 55 NHM C5X C5X C 0 1 N N N 13.280 19.991 74.361 -0.193 0.269 -9.530 C5X NHM 56 NHM P2A P2A P 0 1 N N R 15.732 20.700 70.678 -2.673 -0.345 -5.201 P2A NHM 57 NHM O4A O4A O 0 1 N N N 15.510 22.157 70.096 -2.400 -1.797 -5.275 O4A NHM 58 NHM O5A O5A O 0 1 N N N 15.696 19.620 69.518 -4.049 -0.017 -5.969 O5A NHM 59 NHM O6A O6A O 0 1 N N N 17.138 20.627 71.431 -2.801 0.099 -3.659 O6A NHM 60 NHM C10 C10 C 0 1 N N S 18.937 22.677 70.299 -5.218 -1.073 -1.033 C10 NHM 61 NHM O10 O10 O 0 1 N N N 18.395 21.714 69.431 -6.390 -0.880 -1.827 O10 NHM 62 NHM C3 C3 C 0 1 N N N 22.688 25.274 73.973 -3.190 0.033 7.318 C3 NHM 63 NHM C2 C2 C 0 1 N N N 23.898 26.026 74.496 -2.057 -0.434 8.234 C2 NHM 64 NHM HN61 1HN6 H 0 0 N N N 19.710 25.292 75.044 8.207 -2.595 -9.239 HN61 NHM 65 NHM HN62 2HN6 H 0 0 N N N 20.902 24.675 76.025 9.523 -2.013 -10.106 HN62 NHM 66 NHM H2A H2A H 0 1 N N N 18.946 23.009 79.768 7.919 1.355 -12.727 H2A NHM 67 NHM H8A H8A H 0 1 N N N 15.476 22.954 74.293 3.496 -1.561 -8.943 H8A NHM 68 NHM HEM1 1HEM H 0 0 N N N 25.783 16.905 89.013 5.424 0.767 28.082 HEM1 NHM 69 NHM HEM2 2HEM H 0 0 N N N 25.093 18.420 88.251 5.594 -0.739 27.150 HEM2 NHM 70 NHM HEM3 3HEM H 0 0 N N N 23.994 17.248 88.830 6.548 0.695 26.703 HEM3 NHM 71 NHM HAM1 1HAM H 0 0 N N N 23.755 18.619 82.915 4.768 0.427 22.042 HAM1 NHM 72 NHM HAM2 2HAM H 0 0 N N N 22.519 17.958 83.889 3.814 -1.007 22.488 HAM2 NHM 73 NHM HBM1 1HBM H 0 0 N N N 25.200 17.480 84.337 2.620 0.322 24.207 HBM1 NHM 74 NHM HBM2 2HBM H 0 0 N N N 25.097 18.873 85.314 3.574 1.757 23.761 HBM2 NHM 75 NHM HCM1 1HCM H 0 0 N N N 23.105 17.806 86.613 5.658 0.561 24.373 HCM1 NHM 76 NHM HCM2 2HCM H 0 0 N N N 23.216 16.417 85.643 4.704 -0.873 24.819 HCM2 NHM 77 NHM HDM1 1HDM H 0 0 N N N 25.946 16.739 86.468 3.510 0.456 26.538 HDM1 NHM 78 NHM HDM2 2HDM H 0 0 N N N 24.847 15.568 87.047 4.464 1.890 26.091 HDM2 NHM 79 NHM H9M1 1H9M H 0 0 N N N 22.466 20.093 85.356 1.730 0.188 21.876 H9M1 NHM 80 NHM H9M2 2H9M H 0 0 N N N 23.790 20.749 84.510 2.684 1.623 21.430 H9M2 NHM 81 NHM H8M1 1H8M H 0 0 N N N 20.960 20.204 83.374 3.879 0.294 19.711 H8M1 NHM 82 NHM H8M2 2H8M H 0 0 N N N 21.691 21.720 83.584 2.925 -1.140 20.157 H8M2 NHM 83 NHM H7M1 1H7M H 0 0 N N N 23.401 21.296 81.784 0.840 0.054 19.545 H7M1 NHM 84 NHM H7M2 2H7M H 0 0 N N N 23.062 19.624 81.739 1.794 1.489 19.099 H7M2 NHM 85 NHM H6M1 1H6M H 0 0 N N N 21.561 20.036 80.005 2.989 0.160 17.380 H6M1 NHM 86 NHM H6M2 2H6M H 0 0 N N N 20.470 20.657 81.149 2.035 -1.274 17.827 H6M2 NHM 87 NHM H2M1 1H2M H 0 0 N N N 24.264 24.998 79.466 1.209 -0.107 12.718 H2M1 NHM 88 NHM H2M2 2H2M H 0 0 N N N 24.858 23.433 79.182 0.255 -1.542 13.165 H2M2 NHM 89 NHM H3M1 1H3M H 0 0 N N N 22.070 24.421 78.855 -0.938 -0.212 14.884 H3M1 NHM 90 NHM H3M2 2H3M H 0 0 N N N 22.545 23.782 77.362 0.015 1.221 14.437 H3M2 NHM 91 NHM H4M1 1H4M H 0 0 N N N 22.350 21.589 78.173 2.099 0.026 15.049 H4M1 NHM 92 NHM H4M2 2H4M H 0 0 N N N 23.617 21.848 79.280 1.145 -1.408 15.496 H4M2 NHM 93 NHM H5M1 1H5M H 0 0 N N N 20.637 22.603 79.830 -0.049 -0.079 17.215 H5M1 NHM 94 NHM H5M2 2H5M H 0 0 N N N 21.884 22.985 80.927 0.904 1.355 16.768 H5M2 NHM 95 NHM HP1 1HP H 0 1 N N N 25.046 26.770 77.983 0.051 -0.105 10.251 HP1 NHM 96 NHM HP2 2HP H 0 1 N N N 25.888 26.389 76.545 -0.902 -1.540 10.697 HP2 NHM 97 NHM HO7A AHO7 H 0 0 N N N 9.935 19.144 78.125 -1.607 1.997 -15.166 HO7A NHM 98 NHM HO8A AHO8 H 0 0 N N N 11.270 23.147 78.706 0.556 -0.084 -14.921 HO8A NHM 99 NHM HN4 HN4 H 0 1 N N N 23.776 24.460 72.264 -2.225 -1.083 5.792 HN4 NHM 100 NHM H61 1H6 H 0 1 N N N 23.544 25.661 69.875 -2.712 -0.456 3.217 H61 NHM 101 NHM H62 2H6 H 0 1 N N N 23.251 24.011 70.224 -3.667 -1.891 3.663 H62 NHM 102 NHM H71 1H7 H 0 1 N N N 21.441 25.947 68.616 -5.754 -0.680 3.094 H71 NHM 103 NHM H72 2H7 H 0 1 N N N 21.991 24.424 68.143 -4.800 0.754 2.647 H72 NHM 104 NHM HN8 HN8 H 0 1 N N N 19.623 24.896 69.882 -3.835 -1.450 1.171 HN8 NHM 105 NHM H131 1H13 H 0 0 N N N 18.850 24.123 72.647 -5.279 1.449 -2.063 H131 NHM 106 NHM H132 2H13 H 0 0 N N N 19.644 22.888 73.780 -4.488 1.491 -0.469 H132 NHM 107 NHM H133 3H13 H 0 0 N N N 20.602 23.520 72.551 -3.537 1.794 -1.943 H133 NHM 108 NHM H141 1H14 H 0 0 N N N 19.629 20.124 71.199 -2.617 -1.668 -0.846 H141 NHM 109 NHM H142 2H14 H 0 0 N N N 21.056 21.194 71.710 -1.928 -0.109 -1.359 H142 NHM 110 NHM H143 3H14 H 0 0 N N N 20.098 20.562 72.939 -2.856 -0.217 0.156 H143 NHM 111 NHM H121 1H12 H 0 0 N N N 17.608 21.490 73.304 -3.667 -1.714 -3.181 H121 NHM 112 NHM H122 2H12 H 0 0 N N N 16.932 22.586 72.201 -4.800 -0.423 -3.647 H122 NHM 113 NHM HO1A AHO1 H 0 0 N N N 16.416 18.292 72.335 -2.920 1.252 -8.109 HO1A NHM 114 NHM H4X H4X H 0 1 N N N 13.089 18.937 76.148 0.763 2.045 -10.300 H4X NHM 115 NHM H1X H1X H 0 1 N N N 15.075 21.572 77.839 3.449 1.596 -11.111 H1X NHM 116 NHM H2X H2X H 0 1 N N N 13.346 22.800 75.519 2.382 -1.203 -11.783 H2X NHM 117 NHM HO2X XHO2 H 0 0 N N N 12.273 23.624 77.290 3.832 -0.090 -13.221 HO2X NHM 118 NHM H3X H3X H 0 1 N N N 11.565 21.233 76.027 0.201 -0.326 -11.904 H3X NHM 119 NHM H5X1 1H5X H 0 0 N N N 13.428 21.007 73.927 -0.020 -0.807 -9.534 H5X1 NHM 120 NHM H5X2 2H5X H 0 0 N N N 12.232 19.838 74.010 -1.153 0.484 -10.000 H5X2 NHM 121 NHM HO5A AHO5 H 0 0 N N N 16.383 19.786 68.883 -4.190 0.936 -5.898 HO5A NHM 122 NHM H10 H10 H 0 1 N N N 18.289 23.578 70.404 -4.959 -2.132 -1.020 H10 NHM 123 NHM HOA HOA H 0 1 N N N 17.563 21.469 69.820 -6.584 0.067 -1.812 HOA NHM 124 NHM H31 1H3 H 0 1 N N N 21.725 25.814 74.133 -4.144 -0.312 7.715 H31 NHM 125 NHM H32 2H3 H 0 1 N N N 22.435 24.367 74.570 -3.190 1.122 7.269 H32 NHM 126 NHM H21 1H2 H 0 1 N N N 24.266 26.786 73.768 -1.102 -0.088 7.838 H21 NHM 127 NHM H22 2H2 H 0 1 N N N 24.808 25.383 74.531 -2.056 -1.523 8.284 H22 NHM 128 # 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 NHM N6A C6A SING N N 1 NHM N6A HN61 SING N N 2 NHM N6A HN62 SING N N 3 NHM C6A N1A DOUB Y N 4 NHM C6A C5A SING Y N 5 NHM N1A C2A SING Y N 6 NHM C2A N3A DOUB Y N 7 NHM C2A H2A SING N N 8 NHM N3A C4A SING Y N 9 NHM C4A C5A DOUB Y N 10 NHM C4A N9A SING Y N 11 NHM C5A N7A SING Y N 12 NHM N9A C8A SING Y N 13 NHM N9A C1X SING N N 14 NHM N7A C8A DOUB Y N 15 NHM C8A H8A SING N N 16 NHM CEM CDM SING N N 17 NHM CEM HEM1 SING N N 18 NHM CEM HEM2 SING N N 19 NHM CEM HEM3 SING N N 20 NHM CAM CBM SING N N 21 NHM CAM C9M SING N N 22 NHM CAM HAM1 SING N N 23 NHM CAM HAM2 SING N N 24 NHM CBM CCM SING N N 25 NHM CBM HBM1 SING N N 26 NHM CBM HBM2 SING N N 27 NHM CCM CDM SING N N 28 NHM CCM HCM1 SING N N 29 NHM CCM HCM2 SING N N 30 NHM CDM HDM1 SING N N 31 NHM CDM HDM2 SING N N 32 NHM C9M C8M SING N N 33 NHM C9M H9M1 SING N N 34 NHM C9M H9M2 SING N N 35 NHM C8M C7M SING N N 36 NHM C8M H8M1 SING N N 37 NHM C8M H8M2 SING N N 38 NHM C7M C6M SING N N 39 NHM C7M H7M1 SING N N 40 NHM C7M H7M2 SING N N 41 NHM C6M C5M SING N N 42 NHM C6M H6M1 SING N N 43 NHM C6M H6M2 SING N N 44 NHM C2M C3M SING N N 45 NHM C2M C1M SING N N 46 NHM C2M H2M1 SING N N 47 NHM C2M H2M2 SING N N 48 NHM C3M C4M SING N N 49 NHM C3M H3M1 SING N N 50 NHM C3M H3M2 SING N N 51 NHM C4M C5M SING N N 52 NHM C4M H4M1 SING N N 53 NHM C4M H4M2 SING N N 54 NHM C5M H5M1 SING N N 55 NHM C5M H5M2 SING N N 56 NHM C1M O1M DOUB N N 57 NHM C1M CP SING N N 58 NHM CP S1 SING N N 59 NHM CP HP1 SING N N 60 NHM CP HP2 SING N N 61 NHM P3X O7A SING N N 62 NHM P3X O8A SING N N 63 NHM P3X O9A DOUB N N 64 NHM P3X O3X SING N N 65 NHM O7A HO7A SING N N 66 NHM O8A HO8A SING N N 67 NHM O3X C3X SING N N 68 NHM S1 C2 SING N N 69 NHM N4 C5 SING N N 70 NHM N4 C3 SING N N 71 NHM N4 HN4 SING N N 72 NHM C5 O5 DOUB N N 73 NHM C5 C6 SING N N 74 NHM C6 C7 SING N N 75 NHM C6 H61 SING N N 76 NHM C6 H62 SING N N 77 NHM C7 N8 SING N N 78 NHM C7 H71 SING N N 79 NHM C7 H72 SING N N 80 NHM N8 C9 SING N N 81 NHM N8 HN8 SING N N 82 NHM C9 O9 DOUB N N 83 NHM C9 C10 SING N N 84 NHM C13 C11 SING N N 85 NHM C13 H131 SING N N 86 NHM C13 H132 SING N N 87 NHM C13 H133 SING N N 88 NHM C11 C14 SING N N 89 NHM C11 C12 SING N N 90 NHM C11 C10 SING N N 91 NHM C14 H141 SING N N 92 NHM C14 H142 SING N N 93 NHM C14 H143 SING N N 94 NHM C12 O6A SING N N 95 NHM C12 H121 SING N N 96 NHM C12 H122 SING N N 97 NHM P1A O2A DOUB N N 98 NHM P1A O1A SING N N 99 NHM P1A O3A SING N N 100 NHM P1A O5X SING N N 101 NHM O1A HO1A SING N N 102 NHM O3A P2A SING N N 103 NHM O5X C5X SING N N 104 NHM C4X O4X SING N N 105 NHM C4X C3X SING N N 106 NHM C4X C5X SING N N 107 NHM C4X H4X SING N N 108 NHM O4X C1X SING N N 109 NHM C1X C2X SING N N 110 NHM C1X H1X SING N N 111 NHM C2X O2X SING N N 112 NHM C2X C3X SING N N 113 NHM C2X H2X SING N N 114 NHM O2X HO2X SING N N 115 NHM C3X H3X SING N N 116 NHM C5X H5X1 SING N N 117 NHM C5X H5X2 SING N N 118 NHM P2A O4A DOUB N N 119 NHM P2A O5A SING N N 120 NHM P2A O6A SING N N 121 NHM O5A HO5A SING N N 122 NHM C10 O10 SING N N 123 NHM C10 H10 SING N N 124 NHM O10 HOA SING N N 125 NHM C3 C2 SING N N 126 NHM C3 H31 SING N N 127 NHM C3 H32 SING N N 128 NHM C2 H21 SING N N 129 NHM C2 H22 SING N N 130 # 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 NHM SMILES ACDLabs 10.04 "O=C(CCCCCCCCCCCCC)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O" NHM SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCCCCC(=O)CSCCNC(=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" NHM SMILES CACTVS 3.341 "CCCCCCCCCCCCCC(=O)CSCCNC(=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" NHM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O" NHM SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O" NHM InChI InChI 1.03 ;InChI=1S/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(44)21-64-19-18-38-27(45)16-17-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-20-26-30(59-61(49,50)51)29(46)35(58-26)43-24-42-28-32(37)40-23-41-33(28)43/h23-24,26,29-31,35,46-47H,4-22H2,1-3H3,(H,38,45)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t26-,29-,30-,31-,35-/m1/s1 ; NHM InChIKey InChI 1.03 JKWHUJMJVNMKEF-SXKLBCNJSA-N # 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 NHM "SYSTEMATIC NAME" ACDLabs 10.04 "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2-oxopentadecyl)sulfanyl]ethyl}amino)propyl]amino}butyl dihydrogen diphosphate (non-preferred name)" NHM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl [hydroxy-[(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(2-oxopentadecylsulfanyl)ethylamino]propyl]amino]butoxy]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 NHM "Create component" 1999-07-08 RCSB NHM "Modify descriptor" 2011-06-04 RCSB #