data_PKZ # _chem_comp.id PKZ _chem_comp.name Palmitoyl-CoA _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H66 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 2015-09-29 _chem_comp.pdbx_modified_date 2016-10-12 _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 1005.943 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PKZ _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 5DV5 _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 PKZ C3 C1 C 0 1 N N N 18.804 21.290 7.571 -10.666 -1.560 0.332 C3 PKZ 1 PKZ C1 C2 C 0 1 N N N 19.802 23.533 7.910 -8.551 -2.845 0.497 C1 PKZ 2 PKZ C10 C3 C 0 1 N N N 22.517 16.676 3.485 -18.431 2.553 0.522 C10 PKZ 3 PKZ C8 C4 C 0 1 N N N 22.844 16.943 5.971 -16.296 1.264 0.678 C8 PKZ 4 PKZ C7 C5 C 0 1 N N N 22.692 18.443 6.280 -14.936 1.016 0.022 C7 PKZ 5 PKZ C5 C6 C 0 1 N N N 20.704 19.670 7.207 -12.801 -0.272 0.177 C5 PKZ 6 PKZ C11 C7 C 0 1 N N N 22.696 17.871 2.532 -19.206 3.593 -0.289 C11 PKZ 7 PKZ C13 C8 C 0 1 N N N 23.752 18.403 0.288 -21.341 4.881 -0.444 C13 PKZ 8 PKZ C16 C9 C 0 1 N N N 26.095 16.847 -2.328 -24.836 6.417 0.057 C16 PKZ 9 PKZ C15 C10 C 0 1 N N N 25.415 16.957 -0.970 -23.476 6.169 -0.599 C15 PKZ 10 PKZ C14 C11 C 0 1 N N N 24.130 17.831 -1.097 -22.701 5.129 0.212 C14 PKZ 11 PKZ N1A N1 N 0 1 Y N N 35.668 27.147 -0.864 7.145 8.761 -2.382 N1A PKZ 12 PKZ C2A C12 C 0 1 Y N N 34.701 28.080 -0.800 8.038 7.909 -2.852 C2A PKZ 13 PKZ N3A N2 N 0 1 Y N N 34.774 29.234 -1.471 8.250 6.732 -2.302 N3A PKZ 14 PKZ C4A C13 C 0 1 Y N N 35.842 29.506 -2.249 7.561 6.351 -1.231 C4A PKZ 15 PKZ C5A C14 C 0 1 Y N N 36.900 28.515 -2.335 6.599 7.222 -0.692 C5A PKZ 16 PKZ C6A C15 C 0 1 Y N N 36.758 27.346 -1.616 6.408 8.467 -1.316 C6A PKZ 17 PKZ N6A N3 N 0 1 N N N 37.766 26.357 -1.674 5.475 9.366 -0.831 N6A PKZ 18 PKZ N7A N4 N 0 1 Y N N 37.888 29.083 -3.230 6.049 6.598 0.377 N7A PKZ 19 PKZ C8A C16 C 0 1 Y N N 37.434 30.296 -3.622 6.600 5.428 0.526 C8A PKZ 20 PKZ N9A N5 N 0 1 Y N N 36.270 30.498 -3.047 7.539 5.229 -0.442 N9A PKZ 21 PKZ C1B C17 C 0 1 N N R 35.558 31.685 -3.268 8.371 4.035 -0.610 C1B PKZ 22 PKZ C2B C18 C 0 1 N N R 34.964 31.711 -4.624 9.706 4.199 0.150 C2B PKZ 23 PKZ O2B O1 O 0 1 N N N 35.826 32.460 -5.523 10.744 4.606 -0.744 O2B PKZ 24 PKZ C3B C19 C 0 1 N N S 33.676 32.372 -4.514 9.995 2.788 0.710 C3B PKZ 25 PKZ O3B O2 O 0 1 N N N 33.717 33.648 -5.235 11.221 2.280 0.179 O3B PKZ 26 PKZ P3B P1 P 0 1 N N N 32.384 34.535 -5.348 12.463 1.844 1.105 P3B PKZ 27 PKZ O7A O3 O 0 1 N N N 31.131 33.807 -5.034 12.042 0.577 2.005 O7A PKZ 28 PKZ O8A O4 O 0 1 N N N 32.362 35.720 -4.443 13.714 1.447 0.172 O8A PKZ 29 PKZ O9A O5 O 0 1 N N N 32.144 35.100 -6.694 12.843 2.971 1.986 O9A PKZ 30 PKZ C4B C20 C 0 1 N N R 33.421 32.611 -3.078 8.801 1.939 0.222 C4B PKZ 31 PKZ O4B O6 O 0 1 N N N 34.439 31.842 -2.310 7.737 2.890 0.002 O4B PKZ 32 PKZ C5B C21 C 0 1 N N N 32.051 32.161 -2.701 8.395 0.925 1.294 C5B PKZ 33 PKZ O5B O7 O 0 1 N N N 31.627 32.840 -1.493 7.369 0.074 0.781 O5B PKZ 34 PKZ P1A P2 P 0 1 N N N 32.292 32.411 -0.100 6.702 -1.112 1.641 P1A PKZ 35 PKZ O1A O8 O 0 1 N N N 31.558 32.985 1.060 5.900 -0.486 2.889 O1A PKZ 36 PKZ O2A O9 O 0 1 N N N 33.628 33.042 0.078 7.762 -2.016 2.140 O2A PKZ 37 PKZ O3A O10 O 0 1 N N N 32.383 30.820 -0.007 5.683 -1.942 0.711 O3A PKZ 38 PKZ P2A P3 P 0 1 N N N 31.155 29.817 -0.308 4.957 -3.373 0.847 P2A PKZ 39 PKZ O4A O11 O 0 1 N N N 31.595 28.656 -1.112 3.675 -3.235 1.811 O4A PKZ 40 PKZ O5A O12 O 0 1 N N N 30.152 30.422 -1.205 5.904 -4.354 1.423 O5A PKZ 41 PKZ O6A O13 O 0 1 N N N 30.481 29.337 1.071 4.483 -3.874 -0.608 O6A PKZ 42 PKZ CBP C22 C 0 1 N N N 28.433 29.927 2.212 3.567 -5.311 -2.322 CBP PKZ 43 PKZ CCP C23 C 0 1 N N N 29.891 30.319 1.914 3.899 -5.158 -0.836 CCP PKZ 44 PKZ CDP C24 C 0 1 N N N 28.123 30.245 3.683 2.578 -4.219 -2.738 CDP PKZ 45 PKZ CEP C25 C 0 1 N N N 27.483 30.735 1.293 4.848 -5.179 -3.147 CEP PKZ 46 PKZ CAP C26 C 0 1 N N R 28.232 28.409 1.955 2.941 -6.685 -2.567 CAP PKZ 47 PKZ OAP O14 O 0 1 N N N 29.355 27.709 2.373 3.910 -7.703 -2.305 OAP PKZ 48 PKZ C9P C27 C 0 1 N N N 27.037 27.920 2.735 1.759 -6.870 -1.650 C9P PKZ 49 PKZ O9P O15 O 0 1 N N N 25.908 28.233 2.394 1.808 -7.686 -0.755 O9P PKZ 50 PKZ N8P N6 N 0 1 N N N 27.244 27.073 3.894 0.648 -6.127 -1.826 N8P PKZ 51 PKZ C7P C28 C 0 1 N N N 26.113 26.597 4.654 -0.463 -6.237 -0.878 C7P PKZ 52 PKZ C6P C29 C 0 1 N N N 25.917 27.480 5.869 -1.592 -5.295 -1.304 C6P PKZ 53 PKZ C5P C30 C 0 1 N N N 25.102 26.698 6.906 -2.735 -5.407 -0.329 C5P PKZ 54 PKZ O5P O16 O 0 1 N N N 25.632 25.822 7.556 -2.656 -6.166 0.614 O5P PKZ 55 PKZ N4P N7 N 0 1 N N N 23.698 27.000 7.102 -3.846 -4.665 -0.505 N4P PKZ 56 PKZ C3P C31 C 0 1 N N N 22.931 26.252 8.076 -4.958 -4.774 0.443 C3P PKZ 57 PKZ C2P C32 C 0 1 N N N 21.916 25.409 7.329 -6.086 -3.833 0.017 C2P PKZ 58 PKZ S1P S1 S 0 1 N N N 21.495 23.961 8.268 -7.459 -3.968 1.188 S1P PKZ 59 PKZ O1 O17 O 0 1 N N N 19.174 24.178 7.105 -8.247 -2.246 -0.514 O1 PKZ 60 PKZ C2 C33 C 0 1 N N N 19.141 22.357 8.615 -9.891 -2.601 1.143 C2 PKZ 61 PKZ C4 C34 C 0 1 N N N 20.059 20.985 6.716 -12.026 -1.312 0.988 C4 PKZ 62 PKZ C6 C35 C 0 1 N N N 21.260 18.879 6.005 -14.161 -0.024 0.833 C6 PKZ 63 PKZ C9 C36 C 0 1 N N N 23.563 16.761 4.620 -17.071 2.304 -0.133 C9 PKZ 64 PKZ C12 C37 C 0 1 N N N 22.943 17.349 1.091 -20.566 3.841 0.367 C12 PKZ 65 PKZ H1 H1 H 0 1 N N N 17.997 21.657 6.919 -10.101 -0.628 0.302 H1 PKZ 66 PKZ H2 H2 H 0 1 N N N 18.475 20.372 8.079 -10.814 -1.928 -0.684 H2 PKZ 67 PKZ H3 H3 H 0 1 N N N 21.505 16.699 3.916 -18.283 2.920 1.538 H3 PKZ 68 PKZ H4 H4 H 0 1 N N N 22.656 15.738 2.927 -18.995 1.621 0.552 H4 PKZ 69 PKZ H5 H5 H 0 1 N N N 21.849 16.477 5.921 -16.860 0.332 0.707 H5 PKZ 70 PKZ H6 H6 H 0 1 N N N 23.434 16.464 6.766 -16.148 1.632 1.693 H6 PKZ 71 PKZ H7 H7 H 0 1 N N N 22.933 18.625 7.338 -15.084 0.649 -0.994 H7 PKZ 72 PKZ H8 H8 H 0 1 N N N 23.379 19.019 5.643 -14.372 1.948 -0.008 H8 PKZ 73 PKZ H9 H9 H 0 1 N N N 19.947 19.063 7.725 -12.236 0.660 0.147 H9 PKZ 74 PKZ H10 H10 H 0 1 N N N 21.524 19.903 7.902 -12.949 -0.640 -0.839 H10 PKZ 75 PKZ H11 H11 H 0 1 N N N 23.557 18.474 2.857 -18.642 4.525 -0.318 H11 PKZ 76 PKZ H12 H12 H 0 1 N N N 21.788 18.492 2.547 -19.354 3.225 -1.304 H12 PKZ 77 PKZ H13 H13 H 0 1 N N N 24.669 18.658 0.840 -21.490 4.513 -1.459 H13 PKZ 78 PKZ H14 H14 H 0 1 N N N 23.141 19.308 0.155 -20.777 5.813 -0.473 H14 PKZ 79 PKZ H15 H15 H 0 1 N N N 27.001 16.230 -2.236 -25.389 7.158 -0.521 H15 PKZ 80 PKZ H16 H16 H 0 1 N N N 25.405 16.380 -3.047 -25.401 5.485 0.087 H16 PKZ 81 PKZ H17 H17 H 0 1 N N N 26.370 17.851 -2.683 -24.688 6.785 1.073 H17 PKZ 82 PKZ H18 H18 H 0 1 N N N 25.141 15.952 -0.616 -23.625 5.802 -1.614 H18 PKZ 83 PKZ H19 H19 H 0 1 N N N 26.105 17.423 -0.252 -22.912 7.101 -0.628 H19 PKZ 84 PKZ H20 H20 H 0 1 N N N 24.318 18.659 -1.796 -23.266 4.197 0.242 H20 PKZ 85 PKZ H21 H21 H 0 1 N N N 23.303 17.213 -1.476 -22.553 5.497 1.228 H21 PKZ 86 PKZ H22 H22 H 0 1 N N N 33.834 27.890 -0.184 8.615 8.188 -3.721 H22 PKZ 87 PKZ H23 H23 H 0 1 N N N 37.506 25.581 -1.099 4.943 9.140 -0.052 H23 PKZ 88 PKZ H24 H24 H 0 1 N N N 37.877 26.049 -2.619 5.353 10.222 -1.270 H24 PKZ 89 PKZ H25 H25 H 0 1 N N N 37.939 30.978 -4.290 6.350 4.720 1.302 H25 PKZ 90 PKZ H26 H26 H 0 1 N N N 36.233 32.547 -3.164 8.555 3.847 -1.668 H26 PKZ 91 PKZ H27 H27 H 0 1 N N N 34.833 30.683 -4.993 9.597 4.918 0.962 H27 PKZ 92 PKZ H28 H28 H 0 1 N N N 36.667 32.024 -5.592 10.613 5.484 -1.125 H28 PKZ 93 PKZ H29 H29 H 0 1 N N N 32.885 31.731 -4.931 10.030 2.809 1.799 H29 PKZ 94 PKZ H30 H30 H 0 1 N N N 30.524 33.894 -5.759 11.781 -0.200 1.493 H30 PKZ 95 PKZ H31 H31 H 0 1 N N N 32.204 36.506 -4.953 14.500 1.173 0.664 H31 PKZ 96 PKZ H32 H32 H 0 1 N N N 33.528 33.683 -2.857 9.053 1.427 -0.706 H32 PKZ 97 PKZ H33 H33 H 0 1 N N N 31.352 32.396 -3.517 9.261 0.324 1.572 H33 PKZ 98 PKZ H34 H34 H 0 1 N N N 32.058 31.075 -2.526 8.024 1.454 2.172 H34 PKZ 99 PKZ H35 H35 H 0 1 N N N 32.136 33.559 1.548 5.189 0.118 2.636 H35 PKZ 100 PKZ H36 H36 H 0 1 N N N 31.121 28.643 -1.935 3.011 -2.607 1.495 H36 PKZ 101 PKZ H37 H37 H 0 1 N N N 30.455 30.380 2.857 4.603 -5.936 -0.540 H37 PKZ 102 PKZ H38 H38 H 0 1 N N N 29.913 31.296 1.410 2.986 -5.252 -0.249 H38 PKZ 103 PKZ H39 H39 H 0 1 N N N 28.799 29.670 4.333 3.063 -3.245 -2.672 H39 PKZ 104 PKZ H40 H40 H 0 1 N N N 28.267 31.320 3.864 2.254 -4.395 -3.764 H40 PKZ 105 PKZ H41 H41 H 0 1 N N N 27.081 29.972 3.905 1.713 -4.240 -2.075 H41 PKZ 106 PKZ H42 H42 H 0 1 N N N 26.441 30.455 1.506 5.326 -4.225 -2.927 H42 PKZ 107 PKZ H43 H43 H 0 1 N N N 27.619 31.810 1.480 5.529 -5.992 -2.894 H43 PKZ 108 PKZ H44 H44 H 0 1 N N N 27.715 30.513 0.241 4.604 -5.227 -4.208 H44 PKZ 109 PKZ H45 H45 H 0 1 N N N 28.050 28.256 0.881 2.612 -6.755 -3.603 H45 PKZ 110 PKZ H46 H46 H 0 1 N N N 29.228 26.781 2.214 4.248 -7.700 -1.399 H46 PKZ 111 PKZ H47 H47 H 0 1 N N N 28.172 26.818 4.167 0.585 -5.521 -2.580 H47 PKZ 112 PKZ H48 H48 H 0 1 N N N 25.210 26.629 4.027 -0.831 -7.262 -0.867 H48 PKZ 113 PKZ H49 H49 H 0 1 N N N 26.298 25.562 4.978 -0.119 -5.963 0.119 H49 PKZ 114 PKZ H50 H50 H 0 1 N N N 26.895 27.752 6.293 -1.224 -4.269 -1.316 H50 PKZ 115 PKZ H51 H51 H 0 1 N N N 25.375 28.393 5.582 -1.936 -5.569 -2.302 H51 PKZ 116 PKZ H52 H52 H 0 1 N N N 23.261 27.722 6.566 -3.910 -4.058 -1.259 H52 PKZ 117 PKZ H53 H53 H 0 1 N N N 23.600 25.601 8.658 -5.326 -5.800 0.454 H53 PKZ 118 PKZ H54 H54 H 0 1 N N N 22.413 26.945 8.755 -4.613 -4.501 1.440 H54 PKZ 119 PKZ H55 H55 H 0 1 N N N 21.008 26.005 7.157 -5.718 -2.807 0.005 H55 PKZ 120 PKZ H56 H56 H 0 1 N N N 22.342 25.102 6.362 -6.431 -4.106 -0.980 H56 PKZ 121 PKZ H57 H57 H 0 1 N N N 18.219 22.693 9.112 -9.742 -2.233 2.158 H57 PKZ 122 PKZ H58 H58 H 0 1 N N N 19.830 21.939 9.364 -10.455 -3.533 1.173 H58 PKZ 123 PKZ H59 H59 H 0 1 N N N 20.781 21.809 6.817 -12.590 -2.244 1.017 H59 PKZ 124 PKZ H60 H60 H 0 1 N N N 19.768 20.880 5.660 -11.877 -0.945 2.003 H60 PKZ 125 PKZ H61 H61 H 0 1 N N N 21.240 19.517 5.109 -14.013 0.344 1.848 H61 PKZ 126 PKZ H62 H62 H 0 1 N N N 20.636 17.989 5.835 -14.725 -0.956 0.862 H62 PKZ 127 PKZ H63 H63 H 0 1 N N N 24.156 15.835 4.642 -17.219 1.937 -1.149 H63 PKZ 128 PKZ H64 H64 H 0 1 N N N 24.229 17.618 4.441 -16.507 3.236 -0.163 H64 PKZ 129 PKZ H65 H65 H 0 1 N N N 21.977 17.173 0.595 -21.131 2.909 0.397 H65 PKZ 130 PKZ H66 H66 H 0 1 N N N 23.510 16.407 1.135 -20.418 4.208 1.383 H66 PKZ 131 # 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 PKZ O9A P3B DOUB N N 1 PKZ O2B C2B SING N N 2 PKZ P3B O3B SING N N 3 PKZ P3B O7A SING N N 4 PKZ P3B O8A SING N N 5 PKZ O3B C3B SING N N 6 PKZ C2B C3B SING N N 7 PKZ C2B C1B SING N N 8 PKZ C3B C4B SING N N 9 PKZ C8A N7A DOUB Y N 10 PKZ C8A N9A SING Y N 11 PKZ C1B N9A SING N N 12 PKZ C1B O4B SING N N 13 PKZ N7A C5A SING Y N 14 PKZ C4B C5B SING N N 15 PKZ C4B O4B SING N N 16 PKZ N9A C4A SING Y N 17 PKZ C5B O5B SING N N 18 PKZ C5A C4A DOUB Y N 19 PKZ C5A C6A SING Y N 20 PKZ C16 C15 SING N N 21 PKZ C4A N3A SING Y N 22 PKZ N6A C6A SING N N 23 PKZ C6A N1A DOUB Y N 24 PKZ O5B P1A SING N N 25 PKZ N3A C2A DOUB Y N 26 PKZ O5A P2A DOUB N N 27 PKZ O4A P2A SING N N 28 PKZ C14 C15 SING N N 29 PKZ C14 C13 SING N N 30 PKZ N1A C2A SING Y N 31 PKZ P2A O3A SING N N 32 PKZ P2A O6A SING N N 33 PKZ P1A O3A SING N N 34 PKZ P1A O2A DOUB N N 35 PKZ P1A O1A SING N N 36 PKZ C13 C12 SING N N 37 PKZ O6A CCP SING N N 38 PKZ C12 C11 SING N N 39 PKZ CEP CBP SING N N 40 PKZ CCP CBP SING N N 41 PKZ CAP CBP SING N N 42 PKZ CAP OAP SING N N 43 PKZ CAP C9P SING N N 44 PKZ CBP CDP SING N N 45 PKZ O9P C9P DOUB N N 46 PKZ C11 C10 SING N N 47 PKZ C9P N8P SING N N 48 PKZ C10 C9 SING N N 49 PKZ N8P C7P SING N N 50 PKZ C9 C8 SING N N 51 PKZ C7P C6P SING N N 52 PKZ C6P C5P SING N N 53 PKZ C8 C7 SING N N 54 PKZ C6 C7 SING N N 55 PKZ C6 C5 SING N N 56 PKZ C4 C5 SING N N 57 PKZ C4 C3 SING N N 58 PKZ C5P N4P SING N N 59 PKZ C5P O5P DOUB N N 60 PKZ N4P C3P SING N N 61 PKZ O1 C1 DOUB N N 62 PKZ C2P C3P SING N N 63 PKZ C2P S1P SING N N 64 PKZ C3 C2 SING N N 65 PKZ C1 S1P SING N N 66 PKZ C1 C2 SING N N 67 PKZ C3 H1 SING N N 68 PKZ C3 H2 SING N N 69 PKZ C10 H3 SING N N 70 PKZ C10 H4 SING N N 71 PKZ C8 H5 SING N N 72 PKZ C8 H6 SING N N 73 PKZ C7 H7 SING N N 74 PKZ C7 H8 SING N N 75 PKZ C5 H9 SING N N 76 PKZ C5 H10 SING N N 77 PKZ C11 H11 SING N N 78 PKZ C11 H12 SING N N 79 PKZ C13 H13 SING N N 80 PKZ C13 H14 SING N N 81 PKZ C16 H15 SING N N 82 PKZ C16 H16 SING N N 83 PKZ C16 H17 SING N N 84 PKZ C15 H18 SING N N 85 PKZ C15 H19 SING N N 86 PKZ C14 H20 SING N N 87 PKZ C14 H21 SING N N 88 PKZ C2A H22 SING N N 89 PKZ N6A H23 SING N N 90 PKZ N6A H24 SING N N 91 PKZ C8A H25 SING N N 92 PKZ C1B H26 SING N N 93 PKZ C2B H27 SING N N 94 PKZ O2B H28 SING N N 95 PKZ C3B H29 SING N N 96 PKZ O7A H30 SING N N 97 PKZ O8A H31 SING N N 98 PKZ C4B H32 SING N N 99 PKZ C5B H33 SING N N 100 PKZ C5B H34 SING N N 101 PKZ O1A H35 SING N N 102 PKZ O4A H36 SING N N 103 PKZ CCP H37 SING N N 104 PKZ CCP H38 SING N N 105 PKZ CDP H39 SING N N 106 PKZ CDP H40 SING N N 107 PKZ CDP H41 SING N N 108 PKZ CEP H42 SING N N 109 PKZ CEP H43 SING N N 110 PKZ CEP H44 SING N N 111 PKZ CAP H45 SING N N 112 PKZ OAP H46 SING N N 113 PKZ N8P H47 SING N N 114 PKZ C7P H48 SING N N 115 PKZ C7P H49 SING N N 116 PKZ C6P H50 SING N N 117 PKZ C6P H51 SING N N 118 PKZ N4P H52 SING N N 119 PKZ C3P H53 SING N N 120 PKZ C3P H54 SING N N 121 PKZ C2P H55 SING N N 122 PKZ C2P H56 SING N N 123 PKZ C2 H57 SING N N 124 PKZ C2 H58 SING N N 125 PKZ C4 H59 SING N N 126 PKZ C4 H60 SING N N 127 PKZ C6 H61 SING N N 128 PKZ C6 H62 SING N N 129 PKZ C9 H63 SING N N 130 PKZ C9 H64 SING N N 131 PKZ C12 H65 SING N N 132 PKZ C12 H66 SING N N 133 # 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 PKZ SMILES ACDLabs 12.01 "C(CC(SCCNC(CCNC(C(C(C)(COP(OP(OCC3C(C(C(n2c1ncnc(c1nc2)N)O3)O)OP(O)(O)=O)(=O)O)(O)=O)C)O)=O)=O)=O)CCCCCCCCCCCCC" PKZ InChI InChI 1.03 ;InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/m1/s1 ; PKZ InChIKey InChI 1.03 MNBKLUUYKPBKDU-BBECNAHFSA-N PKZ SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCCCC(=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" PKZ SMILES CACTVS 3.385 "CCCCCCCCCCCCCCCC(=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" PKZ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCCCCCCCCCCCCC(=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" PKZ SMILES "OpenEye OEToolkits" 1.9.2 "CCCCCCCCCCCCCCCC(=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 PKZ "SYSTEMATIC NAME" ACDLabs 12.01 ;S-{(3R,5S,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} hexadecanethioate (non-preferred name) ; PKZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "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] hexadecanethioate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PKZ "Create component" 2015-09-29 PDBJ PKZ "Initial release" 2016-08-31 RCSB PKZ "Other modification" 2016-10-12 PDBJ #