data_NHQ # _chem_comp.id NHQ _chem_comp.name ;(3R)-27-AMINO-3-HYDROXY-2,2-DIMETHYL-4,8,14-TRIOXO-12-THIA-5,9,15,19,24-PENTAAZAHEPTACOS-1-YL [(2S,3R,4S,5S)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H62 N11 O17 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms N1-ACETYLSPERMINE-S-COA _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-01-23 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 1009.895 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NHQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 NHQ N6A N6A N 0 1 N N N 1.801 17.523 7.136 -8.890 -2.917 0.496 N6A NHQ 1 NHQ C6A C6A C 0 1 Y N N 2.237 18.558 7.854 -9.106 -3.048 -0.887 C6A NHQ 2 NHQ N1A N1A N 0 1 Y N N 3.144 19.412 7.336 -10.032 -3.920 -1.353 N1A NHQ 3 NHQ C2A C2A C 0 1 Y N N 3.585 20.449 8.047 -10.195 -4.002 -2.695 C2A NHQ 4 NHQ N3A N3A N 0 1 Y N N 3.159 20.682 9.284 -9.551 -3.322 -3.669 N3A NHQ 5 NHQ C4A C4A C 0 1 Y N N 2.253 19.864 9.854 -8.653 -2.479 -3.138 C4A NHQ 6 NHQ C5A C5A C 0 1 Y N N 1.763 18.775 9.150 -8.376 -2.287 -1.794 C5A NHQ 7 NHQ N9A N9A N 0 1 Y N N 1.660 19.854 11.043 -7.816 -1.627 -3.803 N9A NHQ 8 NHQ N7A N7A N 0 1 Y N N 0.891 18.142 9.940 -7.394 -1.342 -1.631 N7A NHQ 9 NHQ C8A C8A C 0 1 Y N N 0.829 18.803 11.095 -7.080 -0.967 -2.853 C8A NHQ 10 NHQ CEM CEM C 0 1 N N N 0.579 14.719 -7.483 -12.144 4.018 -2.638 CEM NHQ 11 NHQ CBM CBM C 0 1 N N N 3.066 14.802 -4.862 -14.110 7.215 -3.692 CBM NHQ 12 NHQ CCM CCM C 0 1 N N N 2.455 15.564 -6.030 -13.853 5.743 -3.393 CCM NHQ 13 NHQ CDM CDM C 0 1 N N N 2.088 14.651 -7.192 -12.406 5.487 -2.957 CDM NHQ 14 NHQ C9M C9M C 0 1 N N N 0.189 16.089 -9.438 -10.551 2.365 -1.937 C9M NHQ 15 NHQ C8M C8M C 0 1 N N N -0.708 17.224 -9.942 -9.118 2.092 -1.485 C8M NHQ 16 NHQ C7M C7M C 0 1 N N N 0.038 18.555 -10.004 -8.703 2.879 -0.243 C7M NHQ 17 NHQ C3M C3M C 0 1 N N N 2.758 14.452 -2.497 -13.447 9.111 -5.006 C3M NHQ 18 NHQ C4M C4M C 0 1 N N N 2.902 15.288 -1.234 -12.531 9.656 -6.100 C4M NHQ 19 NHQ C5M C5M C 0 1 N N N 1.870 14.901 -0.187 -11.044 9.550 -5.768 C5M NHQ 20 NHQ C1M C1M C 0 1 N N N 2.371 14.881 2.244 -10.282 11.625 -4.624 C1M NHQ 21 NHQ O1M O1M O 0 1 N N N 2.914 14.384 3.225 -10.184 12.310 -5.641 O1M NHQ 22 NHQ CP CP C 0 1 N N N 1.587 16.032 2.423 -9.943 12.176 -3.259 CP NHQ 23 NHQ P3X P3X P 0 1 N N N 1.281 24.349 15.055 -9.346 2.531 -6.815 P3X NHQ 24 NHQ O7A O7A O 0 1 N N N 2.568 25.335 15.050 -9.168 3.202 -5.355 O7A NHQ 25 NHQ O8A O8A O 0 1 N N N -0.068 25.069 14.511 -10.421 1.351 -6.555 O8A NHQ 26 NHQ O9A O9A O 0 1 N N N 1.085 23.661 16.359 -9.703 3.482 -7.919 O9A NHQ 27 NHQ O3X O3X O 0 1 N N N 1.626 23.175 13.982 -7.972 1.712 -7.033 O3X NHQ 28 NHQ S1 S1 S 0 1 N N N 1.316 16.839 3.988 -8.182 11.917 -2.943 S1 NHQ 29 NHQ N4 N4 N 0 1 N N N 0.421 20.793 3.528 -6.131 11.349 -0.570 N4 NHQ 30 NHQ C5 C5 C 0 1 N N N -0.424 21.808 3.280 -5.415 10.708 -1.571 C5 NHQ 31 NHQ O5 O5 O 0 1 N N N -0.089 22.990 3.386 -5.174 11.177 -2.680 O5 NHQ 32 NHQ C6 C6 C 0 1 N N N -1.858 21.458 2.855 -4.950 9.332 -1.131 C6 NHQ 33 NHQ C7 C7 C 0 1 N N N -2.847 22.432 3.524 -4.161 8.610 -2.215 C7 NHQ 34 NHQ N8 N8 N 0 1 N N N -2.788 22.251 4.986 -3.761 7.305 -1.742 N8 NHQ 35 NHQ C9 C9 C 0 1 N N N -3.544 21.342 5.611 -2.567 7.075 -1.078 C9 NHQ 36 NHQ O9 O9 O 0 1 N N N -4.340 20.613 5.021 -1.727 7.937 -0.822 O9 NHQ 37 NHQ C13 C13 C 0 1 N N N -2.444 18.889 6.869 -1.462 3.322 -1.269 C13 NHQ 38 NHQ C11 C11 C 0 1 N N N -2.240 20.248 7.557 -1.587 4.779 -1.773 C11 NHQ 39 NHQ C14 C14 C 0 1 N N N -0.857 20.806 7.158 -0.158 5.328 -1.961 C14 NHQ 40 NHQ C12 C12 C 0 1 N N N -2.229 20.030 9.090 -2.328 4.775 -3.132 C12 NHQ 41 NHQ P1A P1A P 0 1 N N R -2.862 19.487 13.611 -3.812 2.996 -6.942 P1A NHQ 42 NHQ O2A O2A O 0 1 N N N -2.640 18.076 14.020 -2.529 2.076 -7.296 O2A NHQ 43 NHQ O1A O1A O 0 1 N N N -4.056 20.202 14.131 -3.962 4.210 -7.813 O1A NHQ 44 NHQ O3A O3A O 0 1 N N N -2.830 19.560 11.993 -3.609 3.327 -5.373 O3A NHQ 45 NHQ O5X O5X O 0 1 N N N -1.558 20.413 13.891 -5.066 1.973 -6.983 O5X NHQ 46 NHQ C4X C4X C 0 1 N N R 0.864 20.857 14.248 -6.331 0.022 -6.428 C4X NHQ 47 NHQ O4X O4X O 0 1 N N N 1.866 20.195 13.430 -6.345 -1.156 -5.606 O4X NHQ 48 NHQ C1X C1X C 0 1 N N R 1.896 20.855 12.118 -7.714 -1.447 -5.252 C1X NHQ 49 NHQ C2X C2X C 0 1 N N R 0.785 21.920 12.104 -8.583 -0.309 -5.791 C2X NHQ 50 NHQ O2X O2X O 0 1 N N N 1.203 23.103 11.397 -9.197 -0.724 -7.010 O2X NHQ 51 NHQ C3X C3X C 0 1 N N S 0.614 22.230 13.587 -7.575 0.799 -6.033 C3X NHQ 52 NHQ C5X C5X C 0 1 N N N -0.347 19.911 14.490 -5.041 0.791 -6.202 C5X NHQ 53 NHQ P2A P2A P 0 1 N N S -4.079 19.957 11.031 -4.554 4.113 -4.324 P2A NHQ 54 NHQ O4A O4A O 0 1 N N N -5.271 19.163 11.392 -4.562 5.624 -4.902 O4A NHQ 55 NHQ O5A O5A O 0 1 N N N -4.204 21.428 10.986 -5.912 3.503 -4.127 O5A NHQ 56 NHQ O6A O6A O 0 1 N N N -3.452 19.463 9.610 -3.627 4.205 -3.006 O6A NHQ 57 NHQ C10 C10 C 0 1 N N R -3.364 21.245 7.149 -2.368 5.607 -0.709 C10 NHQ 58 NHQ O10 O10 O 0 1 N N N -3.117 22.550 7.712 -1.656 5.594 0.525 O10 NHQ 59 NHQ C3 C3 C 0 1 N N N 0.116 19.352 3.429 -6.686 12.673 -0.727 C3 NHQ 60 NHQ C2 C2 C 0 1 N N N 1.448 18.595 3.455 -8.102 12.663 -1.286 C2 NHQ 61 NHQ N53 N53 N 0 1 N N N -0.679 19.555 -9.198 -7.362 2.579 0.178 N53 NHQ 62 NHQ N52 N52 N 0 1 N N N 0.169 16.052 -7.963 -10.782 3.777 -2.249 N52 NHQ 63 NHQ N51 N51 N 0 1 N N N 2.510 15.358 -3.623 -13.230 7.714 -4.749 N51 NHQ 64 NHQ N50 N50 N 0 1 N N N 2.513 14.353 1.024 -10.684 10.300 -4.587 N50 NHQ 65 NHQ H6A1 1H6A H 0 0 N N N 2.610 16.983 6.827 -8.010 -3.196 0.886 H6A1 NHQ 66 NHQ H6A2 2H6A H 0 0 N N N 1.115 16.877 7.528 -9.649 -2.638 1.089 H6A2 NHQ 67 NHQ H2A H2A H 0 1 N N N 4.324 21.134 7.599 -10.943 -4.710 -3.033 H2A NHQ 68 NHQ H8A H8A H 0 1 N N N 0.194 18.526 11.953 -6.334 -0.227 -3.113 H8A NHQ 69 NHQ H1X H1X H 0 1 N N N 2.889 21.329 11.940 -7.981 -2.419 -5.681 H1X NHQ 70 NHQ HEM1 1HEM H 0 0 N N N -0.019 14.407 -6.595 -12.338 3.403 -3.522 HEM1 NHQ 71 NHQ HEM2 2HEM H 0 0 N N N 0.268 13.919 -8.195 -12.791 3.665 -1.829 HEM2 NHQ 72 NHQ HDM1 1HDM H 0 0 N N N 2.694 14.875 -8.101 -12.167 6.102 -2.081 HDM1 NHQ 73 NHQ HDM2 2HDM H 0 0 N N N 2.428 13.604 -7.018 -11.729 5.795 -3.763 HDM2 NHQ 74 NHQ H52 H52 H 0 1 N N N 0.736 16.795 -7.555 -10.143 4.048 -3.006 H52 NHQ 75 NHQ HBM1 1HBM H 0 0 N N N 4.181 14.809 -4.877 -15.147 7.381 -4.002 HBM1 NHQ 76 NHQ HBM2 2HBM H 0 0 N N N 2.924 13.699 -4.943 -13.924 7.817 -2.796 HBM2 NHQ 77 NHQ HCM1 1HCM H 0 0 N N N 1.577 16.167 -5.701 -14.070 5.157 -4.293 HCM1 NHQ 78 NHQ HCM2 2HCM H 0 0 N N N 3.125 16.390 -6.365 -14.543 5.409 -2.610 HCM2 NHQ 79 NHQ H51 H51 H 0 1 N N N 1.519 15.582 -3.719 -13.404 7.166 -5.599 H51 NHQ 80 NHQ H9M1 1H9M H 0 0 N N N -0.088 15.106 -9.885 -11.251 2.098 -1.140 H9M1 NHQ 81 NHQ H9M2 2H9M H 0 0 N N N 1.226 16.164 -9.841 -10.809 1.780 -2.825 H9M2 NHQ 82 NHQ H8M1 1H8M H 0 0 N N N -1.637 17.308 -9.331 -9.002 1.022 -1.275 H8M1 NHQ 83 NHQ H8M2 2H8M H 0 0 N N N -1.168 16.971 -10.926 -8.438 2.334 -2.311 H8M2 NHQ 84 NHQ H7M1 1H7M H 0 0 N N N 0.203 18.898 -11.052 -8.768 3.958 -0.412 H7M1 NHQ 85 NHQ H7M2 2H7M H 0 0 N N N 1.106 18.455 -9.700 -9.362 2.627 0.595 H7M2 NHQ 86 NHQ H531 1H53 H 0 0 N N N -0.830 19.242 -8.239 -6.999 3.013 1.012 H531 NHQ 87 NHQ H532 2H53 H 0 0 N N N -0.181 20.444 -9.239 -6.739 2.111 -0.462 H532 NHQ 88 NHQ H3M1 1H3M H 0 0 N N N 3.632 13.781 -2.670 -14.494 9.219 -5.309 H3M1 NHQ 89 NHQ H3M2 2H3M H 0 0 N N N 1.977 13.662 -2.402 -13.311 9.650 -4.063 H3M2 NHQ 90 NHQ H4M1 1H4M H 0 0 N N N 2.863 16.379 -1.461 -12.721 9.115 -7.035 H4M1 NHQ 91 NHQ H4M2 2H4M H 0 0 N N N 3.938 15.233 -0.825 -12.788 10.708 -6.279 H4M2 NHQ 92 NHQ H5M1 1H5M H 0 0 N N N 1.111 14.197 -0.601 -10.743 8.510 -5.609 H5M1 NHQ 93 NHQ H5M2 2H5M H 0 0 N N N 1.196 15.755 0.058 -10.449 9.952 -6.594 H5M2 NHQ 94 NHQ H50 H50 H 0 1 N N N 3.114 13.529 1.017 -10.715 9.811 -3.697 H50 NHQ 95 NHQ HPC1 1HPC H 0 0 N N N 0.581 15.808 1.997 -10.528 11.694 -2.471 HPC1 NHQ 96 NHQ HPC2 2HPC H 0 0 N N N 1.984 16.805 1.725 -10.170 13.246 -3.244 HPC2 NHQ 97 NHQ H7A H7A H 0 1 N N N 3.358 24.914 15.368 -9.863 3.810 -5.025 H7A NHQ 98 NHQ HA HA H 0 1 N N N -0.822 24.491 14.514 -11.371 1.583 -6.482 HA NHQ 99 NHQ H3X H3X H 0 1 N N N -0.373 22.671 13.860 -7.400 1.346 -5.099 H3X NHQ 100 NHQ H2C1 1H2C H 0 0 N N N 1.953 18.663 2.463 -8.779 12.111 -0.625 H2C1 NHQ 101 NHQ H2C2 2H2C H 0 0 N N N 2.191 19.137 4.085 -8.471 13.690 -1.367 H2C2 NHQ 102 NHQ H4 H4 H 0 1 N N N 1.341 21.134 3.806 -6.271 10.865 0.313 H4 NHQ 103 NHQ H3C1 1H3C H 0 0 N N N -0.597 19.004 4.213 -6.692 13.129 0.268 H3C1 NHQ 104 NHQ H3C2 2H3C H 0 0 N N N -0.509 19.100 2.541 -6.002 13.253 -1.356 H3C2 NHQ 105 NHQ H6C1 1H6C H 0 0 N N N -2.111 20.392 3.064 -4.333 9.447 -0.231 H6C1 NHQ 106 NHQ H6C2 2H6C H 0 0 N N N -1.975 21.435 1.746 -5.832 8.742 -0.852 H6C2 NHQ 107 NHQ H7C1 1H7C H 0 0 N N N -3.883 22.325 3.125 -3.269 9.184 -2.489 H7C1 NHQ 108 NHQ H7C2 2H7C H 0 0 N N N -2.671 23.490 3.220 -4.766 8.497 -3.121 H7C2 NHQ 109 NHQ H8 H8 H 0 1 N N N -2.184 22.791 5.606 -4.382 6.525 -1.935 H8 NHQ 110 NHQ H10 H10 H 0 1 N N N -4.318 20.844 7.565 -3.346 5.146 -0.523 H10 NHQ 111 NHQ H131 1H13 H 0 0 N N N -2.522 18.994 5.762 -0.989 3.288 -0.280 H131 NHQ 112 NHQ H132 2H13 H 0 0 N N N -3.459 18.472 7.069 -0.852 2.711 -1.943 H132 NHQ 113 NHQ H133 3H13 H 0 0 N N N -1.639 18.175 7.161 -2.443 2.840 -1.186 H133 NHQ 114 NHQ H141 1H14 H 0 0 N N N -0.682 21.824 7.578 0.445 4.669 -2.596 H141 NHQ 115 NHQ H142 2H14 H 0 0 N N N -0.810 21.065 6.074 0.359 5.416 -0.999 H142 NHQ 116 NHQ H143 3H14 H 0 0 N N N -0.052 20.092 7.450 -0.164 6.314 -2.436 H143 NHQ 117 NHQ H121 1H12 H 0 0 N N N -1.981 20.980 9.619 -1.782 4.185 -3.875 H121 NHQ 118 NHQ H122 2H12 H 0 0 N N N -1.351 19.412 9.392 -2.446 5.792 -3.521 H122 NHQ 119 NHQ HB HB H 0 1 N N N -1.877 17.619 13.688 -2.349 1.853 -8.234 HB NHQ 120 NHQ H5X1 1H5X H 0 0 N N N -0.125 18.875 14.143 -4.178 0.189 -6.502 H5X1 NHQ 121 NHQ H5X2 2H5X H 0 0 N N N -0.489 19.708 15.577 -4.937 1.066 -5.149 H5X2 NHQ 122 NHQ H4X H4X H 0 1 N N N 1.178 21.076 15.295 -6.374 -0.290 -7.478 H4X NHQ 123 NHQ H2X H2X H 0 1 N N N -0.146 21.576 11.596 -9.388 -0.006 -5.116 H2X NHQ 124 NHQ HC HC H 0 1 N N N 0.517 23.760 11.388 -10.066 -1.099 -6.783 HC NHQ 125 NHQ H4A H4A H 0 1 N N N -5.637 19.451 12.220 -5.148 6.290 -4.484 H4A NHQ 126 NHQ HD HD H 0 1 N N N -3.007 22.491 8.654 -0.950 6.253 0.444 HD NHQ 127 # # 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 NHQ N6A C6A SING N N 1 NHQ N6A H6A1 SING N N 2 NHQ N6A H6A2 SING N N 3 NHQ C6A N1A SING Y N 4 NHQ C6A C5A DOUB Y N 5 NHQ N1A C2A DOUB Y N 6 NHQ C2A N3A SING Y N 7 NHQ C2A H2A SING N N 8 NHQ N3A C4A DOUB Y N 9 NHQ C4A C5A SING Y N 10 NHQ C4A N9A SING Y N 11 NHQ C5A N7A SING Y N 12 NHQ N9A C8A SING Y N 13 NHQ N9A C1X SING N N 14 NHQ N7A C8A DOUB Y N 15 NHQ C8A H8A SING N N 16 NHQ CEM CDM SING N N 17 NHQ CEM N52 SING N N 18 NHQ CEM HEM1 SING N N 19 NHQ CEM HEM2 SING N N 20 NHQ CBM CCM SING N N 21 NHQ CBM N51 SING N N 22 NHQ CBM HBM1 SING N N 23 NHQ CBM HBM2 SING N N 24 NHQ CCM CDM SING N N 25 NHQ CCM HCM1 SING N N 26 NHQ CCM HCM2 SING N N 27 NHQ CDM HDM1 SING N N 28 NHQ CDM HDM2 SING N N 29 NHQ C9M C8M SING N N 30 NHQ C9M N52 SING N N 31 NHQ C9M H9M1 SING N N 32 NHQ C9M H9M2 SING N N 33 NHQ C8M C7M SING N N 34 NHQ C8M H8M1 SING N N 35 NHQ C8M H8M2 SING N N 36 NHQ C7M N53 SING N N 37 NHQ C7M H7M1 SING N N 38 NHQ C7M H7M2 SING N N 39 NHQ C3M C4M SING N N 40 NHQ C3M N51 SING N N 41 NHQ C3M H3M1 SING N N 42 NHQ C3M H3M2 SING N N 43 NHQ C4M C5M SING N N 44 NHQ C4M H4M1 SING N N 45 NHQ C4M H4M2 SING N N 46 NHQ C5M N50 SING N N 47 NHQ C5M H5M1 SING N N 48 NHQ C5M H5M2 SING N N 49 NHQ C1M O1M DOUB N N 50 NHQ C1M CP SING N N 51 NHQ C1M N50 SING N N 52 NHQ CP S1 SING N N 53 NHQ CP HPC1 SING N N 54 NHQ CP HPC2 SING N N 55 NHQ P3X O7A SING N N 56 NHQ P3X O8A SING N N 57 NHQ P3X O9A DOUB N N 58 NHQ P3X O3X SING N N 59 NHQ O7A H7A SING N N 60 NHQ O8A HA SING N N 61 NHQ O3X C3X SING N N 62 NHQ S1 C2 SING N N 63 NHQ N4 C5 SING N N 64 NHQ N4 C3 SING N N 65 NHQ N4 H4 SING N N 66 NHQ C5 O5 DOUB N N 67 NHQ C5 C6 SING N N 68 NHQ C6 C7 SING N N 69 NHQ C6 H6C1 SING N N 70 NHQ C6 H6C2 SING N N 71 NHQ C7 N8 SING N N 72 NHQ C7 H7C1 SING N N 73 NHQ C7 H7C2 SING N N 74 NHQ N8 C9 SING N N 75 NHQ N8 H8 SING N N 76 NHQ C9 O9 DOUB N N 77 NHQ C9 C10 SING N N 78 NHQ C13 C11 SING N N 79 NHQ C13 H131 SING N N 80 NHQ C13 H132 SING N N 81 NHQ C13 H133 SING N N 82 NHQ C11 C14 SING N N 83 NHQ C11 C12 SING N N 84 NHQ C11 C10 SING N N 85 NHQ C14 H141 SING N N 86 NHQ C14 H142 SING N N 87 NHQ C14 H143 SING N N 88 NHQ C12 O6A SING N N 89 NHQ C12 H121 SING N N 90 NHQ C12 H122 SING N N 91 NHQ P1A O2A SING N N 92 NHQ P1A O1A DOUB N N 93 NHQ P1A O3A SING N N 94 NHQ P1A O5X SING N N 95 NHQ O2A HB SING N N 96 NHQ O3A P2A SING N N 97 NHQ O5X C5X SING N N 98 NHQ C4X O4X SING N N 99 NHQ C4X C3X SING N N 100 NHQ C4X C5X SING N N 101 NHQ C4X H4X SING N N 102 NHQ O4X C1X SING N N 103 NHQ C1X C2X SING N N 104 NHQ C1X H1X SING N N 105 NHQ C2X O2X SING N N 106 NHQ C2X C3X SING N N 107 NHQ C2X H2X SING N N 108 NHQ O2X HC SING N N 109 NHQ C3X H3X SING N N 110 NHQ C5X H5X1 SING N N 111 NHQ C5X H5X2 SING N N 112 NHQ P2A O4A SING N N 113 NHQ P2A O5A DOUB N N 114 NHQ P2A O6A SING N N 115 NHQ O4A H4A SING N N 116 NHQ C10 O10 SING N N 117 NHQ C10 H10 SING N N 118 NHQ O10 HD SING N N 119 NHQ C3 C2 SING N N 120 NHQ C3 H3C1 SING N N 121 NHQ C3 H3C2 SING N N 122 NHQ C2 H2C1 SING N N 123 NHQ C2 H2C2 SING N N 124 NHQ N53 H531 SING N N 125 NHQ N53 H532 SING N N 126 NHQ N52 H52 SING N N 127 NHQ N51 H51 SING N N 128 NHQ N50 H50 SING N N 129 # # 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 NHQ SMILES ACDLabs 10.04 "O=C(NCCCNCCCCNCCCN)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" NHQ SMILES_CANONICAL CACTVS 3.341 "CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCCNCCCCNCCCN" NHQ SMILES CACTVS 3.341 "CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSCC(=O)NCCCNCCCCNCCCN" NHQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(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)[C@H](C(=O)NCCC(=O)NCCSCC(=O)NCCCNCCCCNCCCN)O" NHQ SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)NCCCNCCCCNCCCN)O" NHQ InChI InChI 1.03 "InChI=1S/C33H62N11O17P3S/c1-33(2,28(48)31(49)40-14-7-23(45)39-15-16-65-18-24(46)38-13-6-12-37-10-4-3-9-36-11-5-8-34)19-58-64(55,56)61-63(53,54)57-17-22-27(60-62(50,51)52)26(47)32(59-22)44-21-43-25-29(35)41-20-42-30(25)44/h20-22,26-28,32,36-37,47-48H,3-19,34H2,1-2H3,(H,38,46)(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,35,41,42)(H2,50,51,52)/t22-,26-,27-,28+,32-/m1/s1" NHQ InChIKey InChI 1.03 BNNJEDLSMFSIRT-GMHMEAMDSA-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 NHQ "SYSTEMATIC NAME" ACDLabs 10.04 "(3R)-27-amino-3-hydroxy-2,2-dimethyl-4,8,14-trioxo-12-thia-5,9,15,19,24-pentaazaheptacos-1-yl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)" NHQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[(3R)-4-[[3-[2-[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-2-oxo-ethyl]sulfanylethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl 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 NHQ "Create component" 2007-01-23 RCSB NHQ "Modify descriptor" 2011-06-04 RCSB NHQ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id NHQ _pdbx_chem_comp_synonyms.name N1-ACETYLSPERMINE-S-COA _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##