data_ZOZ # _chem_comp.id ZOZ _chem_comp.name 3-KETO-DECANOYL-COA _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H52 N7 O18 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-26 _chem_comp.pdbx_modified_date 2016-06-03 _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 935.767 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZOZ _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 5AAJ _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 ZOZ OAP OAP O 0 1 N N N -44.750 23.003 -25.550 -1.562 -4.842 0.855 OAP ZOZ 1 ZOZ CAP CAP C 0 1 N N R -45.882 22.842 -26.289 -1.085 -4.806 -0.492 CAP ZOZ 2 ZOZ C9P C9P C 0 1 N N N -46.170 21.380 -26.349 -2.159 -4.247 -1.390 C9P ZOZ 3 ZOZ O9P O9P O 0 1 N N N -46.780 20.896 -27.282 -2.008 -4.255 -2.593 O9P ZOZ 4 ZOZ N8P N8P N 0 1 N N N -45.683 20.493 -25.324 -3.287 -3.739 -0.855 N8P ZOZ 5 ZOZ C7P C7P C 0 1 N N N -45.971 19.085 -25.451 -4.374 -3.290 -1.729 C7P ZOZ 6 ZOZ C6P C6P C 0 1 N N N -46.787 18.410 -24.378 -5.529 -2.761 -0.876 C6P ZOZ 7 ZOZ C5P C5P C 0 1 N N N -46.151 17.247 -23.734 -6.647 -2.299 -1.775 C5P ZOZ 8 ZOZ O5P O5P O 0 1 N N N -45.477 16.481 -24.399 -6.531 -2.385 -2.979 O5P ZOZ 9 ZOZ N4P N4P N 0 1 N N N -46.324 17.035 -22.312 -7.775 -1.791 -1.240 N4P ZOZ 10 ZOZ C3P C3P C 0 1 N N N -45.677 15.902 -21.671 -8.862 -1.342 -2.114 C3P ZOZ 11 ZOZ C2P C2P C 0 1 N N N -46.390 14.581 -21.610 -10.016 -0.813 -1.261 C2P ZOZ 12 ZOZ S1P S1P S 0 1 N N N -45.746 13.430 -20.421 -11.359 -0.259 -2.341 S1P ZOZ 13 ZOZ "C1'" "C1'" C 0 1 N N N -46.888 13.223 -19.164 -12.487 0.268 -1.166 "C1'" ZOZ 14 ZOZ "O1'" "O1'" O 0 1 N N N -47.613 14.140 -18.875 -12.217 0.185 0.014 "O1'" ZOZ 15 ZOZ "C2'" "C2'" C 0 1 N N N -46.941 11.891 -18.399 -13.815 0.835 -1.597 "C2'" ZOZ 16 ZOZ "C3'" "C3'" C 0 1 N N N -48.246 11.501 -17.896 -14.616 1.221 -0.380 "C3'" ZOZ 17 ZOZ "O3'" "O3'" O 0 1 N N N -49.014 11.057 -18.921 -14.155 1.052 0.724 "O3'" ZOZ 18 ZOZ "C4'" "C4'" C 0 1 N N N -48.015 10.311 -16.868 -15.991 1.816 -0.540 "C4'" ZOZ 19 ZOZ "C5'" "C5'" C 0 1 N N N -46.937 10.449 -15.829 -16.581 2.115 0.840 "C5'" ZOZ 20 ZOZ "C6'" "C6'" C 0 1 N N N -47.214 9.849 -14.468 -17.977 2.719 0.677 "C6'" ZOZ 21 ZOZ "C7'" "C7'" C 0 1 N N N -46.165 8.919 -13.875 -18.567 3.018 2.057 "C7'" ZOZ 22 ZOZ "C8'" "C8'" C 0 1 N N N -46.607 7.483 -13.461 -19.963 3.622 1.894 "C8'" ZOZ 23 ZOZ "C9'" "C9'" C 0 1 N N N -45.618 6.637 -12.835 -20.554 3.921 3.274 "C9'" ZOZ 24 ZOZ C10 C10 C 0 1 N N N -46.093 5.348 -12.110 -21.950 4.525 3.111 C10 ZOZ 25 ZOZ CBP CBP C 0 1 N N N -47.029 23.689 -25.693 0.158 -3.917 -0.569 CBP ZOZ 26 ZOZ CDP CDP C 0 1 N N N -46.966 23.633 -24.152 0.758 -4.000 -1.974 CDP ZOZ 27 ZOZ CEP CEP C 0 1 N N N -48.398 23.191 -26.145 -0.231 -2.468 -0.266 CEP ZOZ 28 ZOZ CCP CCP C 0 1 N N N -46.909 25.125 -26.157 1.190 -4.393 0.455 CCP ZOZ 29 ZOZ O6A O6A O 0 1 N N N -45.625 25.686 -26.314 2.351 -3.562 0.383 O6A ZOZ 30 ZOZ P2A P2A P 0 1 N N N -45.385 26.968 -27.225 3.641 -3.776 1.322 P2A ZOZ 31 ZOZ O4A O4A O 0 1 N N N -45.914 26.716 -28.613 3.225 -3.764 2.742 O4A ZOZ 32 ZOZ O5A O5A O 0 1 N N N -46.091 28.168 -26.626 4.328 -5.190 0.975 O5A ZOZ 33 ZOZ O3A O3A O 0 1 N N N -43.842 27.264 -27.308 4.696 -2.588 1.062 O3A ZOZ 34 ZOZ P1A P1A P 0 1 N N N -42.805 26.373 -26.526 5.991 -2.050 1.852 P1A ZOZ 35 ZOZ O1A O1A O 0 1 N N N -43.029 24.903 -26.813 5.522 -1.225 3.153 O1A ZOZ 36 ZOZ O2A O2A O 0 1 N N N -41.408 26.728 -26.960 6.826 -3.197 2.271 O2A ZOZ 37 ZOZ O5B O5B O 0 1 N N N -42.932 26.656 -24.994 6.847 -1.087 0.887 O5B ZOZ 38 ZOZ C5B C5B C 0 1 N N N -42.434 25.688 -24.139 8.110 -0.533 1.261 C5B ZOZ 39 ZOZ C4B C4B C 0 1 N N R -41.295 25.969 -23.262 8.648 0.331 0.118 C4B ZOZ 40 ZOZ O4B O4B O 0 1 N N N -41.470 25.223 -22.056 7.805 1.481 -0.064 O4B ZOZ 41 ZOZ C1B C1B C 0 1 N N R -40.914 23.943 -22.291 8.661 2.570 -0.471 C1B ZOZ 42 ZOZ N9A N9A N 0 1 Y N N -41.913 22.905 -22.157 8.021 3.859 -0.195 N9A ZOZ 43 ZOZ C8A C8A C 0 1 Y N N -43.048 22.777 -22.864 7.049 4.095 0.731 C8A ZOZ 44 ZOZ N7A N7A N 0 1 Y N N -43.712 21.676 -22.432 6.710 5.352 0.709 N7A ZOZ 45 ZOZ C5A C5A C 0 1 Y N N -42.990 21.082 -21.429 7.441 6.000 -0.230 C5A ZOZ 46 ZOZ C4A C4A C 0 1 Y N N -41.847 21.858 -21.248 8.295 5.051 -0.817 C4A ZOZ 47 ZOZ N3A N3A N 0 1 Y N N -40.932 21.494 -20.299 9.131 5.439 -1.775 N3A ZOZ 48 ZOZ C2A C2A C 0 1 Y N N -41.114 20.396 -19.534 9.162 6.695 -2.170 C2A ZOZ 49 ZOZ N1A N1A N 0 1 Y N N -42.210 19.638 -19.693 8.382 7.622 -1.646 N1A ZOZ 50 ZOZ C6A C6A C 0 1 Y N N -43.168 19.931 -20.614 7.508 7.326 -0.689 C6A ZOZ 51 ZOZ N6A N6A N 0 1 N N N -44.340 19.090 -20.760 6.695 8.305 -0.145 N6A ZOZ 52 ZOZ C2B C2B C 0 1 N N R -40.362 23.990 -23.641 9.923 2.387 0.410 C2B ZOZ 53 ZOZ O2B O2B O 0 1 N N N -39.192 23.226 -23.737 11.068 2.976 -0.210 O2B ZOZ 54 ZOZ C3B C3B C 0 1 N N S -40.083 25.409 -23.804 10.057 0.846 0.468 C3B ZOZ 55 ZOZ O3B O3B O 0 1 N N N -39.023 25.785 -22.963 11.010 0.390 -0.494 O3B ZOZ 56 ZOZ P3B P3B P 0 1 N N N -37.893 26.770 -23.417 12.276 -0.526 -0.108 P3B ZOZ 57 ZOZ O9A O9A O 0 1 N N N -37.549 26.521 -24.866 13.201 -0.738 -1.409 O9A ZOZ 58 ZOZ O8A O8A O 0 1 N N N -38.363 28.190 -23.248 13.063 0.141 0.953 O8A ZOZ 59 ZOZ O7A O7A O 0 1 N N N -36.653 26.569 -22.573 11.762 -1.956 0.424 O7A ZOZ 60 ZOZ HAP HAP H 0 1 N N N -44.538 23.927 -25.492 -1.808 -3.977 1.209 HAP ZOZ 61 ZOZ HA HA H 0 1 N N N -45.711 23.197 -27.316 -0.830 -5.815 -0.815 HA ZOZ 62 ZOZ H8P H8P H 0 1 N N N -45.160 20.843 -24.547 -3.379 -3.670 0.108 H8P ZOZ 63 ZOZ H7P1 H7P1 H 0 0 N N N -46.510 18.950 -26.400 -4.011 -2.496 -2.382 H7P1 ZOZ 64 ZOZ H7P2 H7P2 H 0 0 N N N -45.005 18.561 -25.500 -4.723 -4.127 -2.334 H7P2 ZOZ 65 ZOZ H6P1 H6P1 H 0 0 N N N -47.002 19.154 -23.597 -5.891 -3.555 -0.223 H6P1 ZOZ 66 ZOZ H6P2 H6P2 H 0 0 N N N -47.730 18.072 -24.832 -5.180 -1.924 -0.271 H6P2 ZOZ 67 ZOZ H4P H4P H 0 1 N N N -46.885 17.664 -21.774 -7.867 -1.722 -0.277 H4P ZOZ 68 ZOZ H3P1 H3P1 H 0 0 N N N -44.730 15.730 -22.204 -8.499 -0.549 -2.767 H3P1 ZOZ 69 ZOZ H3P2 H3P2 H 0 0 N N N -45.465 16.199 -20.633 -9.211 -2.179 -2.719 H3P2 ZOZ 70 ZOZ H2P1 H2P1 H 0 0 N N N -47.444 14.774 -21.361 -10.379 -1.607 -0.608 H2P1 ZOZ 71 ZOZ H2P2 H2P2 H 0 0 N N N -46.328 14.114 -22.604 -9.667 0.024 -0.656 H2P2 ZOZ 72 ZOZ "H2'1" "H2'1" H 0 0 N N N -46.590 11.099 -19.077 -13.650 1.716 -2.217 "H2'1" ZOZ 73 ZOZ "H2'2" "H2'2" H 0 0 N N N -46.258 11.968 -17.540 -14.362 0.086 -2.169 "H2'2" ZOZ 74 ZOZ "H4'1" "H4'1" H 0 0 N N N -48.963 10.159 -16.332 -15.922 2.741 -1.113 "H4'1" ZOZ 75 ZOZ "H4'2" "H4'2" H 0 0 N N N -47.780 9.414 -17.460 -16.634 1.110 -1.065 "H4'2" ZOZ 76 ZOZ "H5'1" "H5'1" H 0 0 N N N -46.031 9.968 -16.225 -16.650 1.190 1.413 "H5'1" ZOZ 77 ZOZ "H5'2" "H5'2" H 0 0 N N N -46.749 11.523 -15.686 -15.938 2.821 1.365 "H5'2" ZOZ 78 ZOZ "H6'1" "H6'1" H 0 0 N N N -47.349 10.683 -13.763 -17.908 3.644 0.104 "H6'1" ZOZ 79 ZOZ "H6'2" "H6'2" H 0 0 N N N -48.152 9.279 -14.546 -18.620 2.013 0.152 "H6'2" ZOZ 80 ZOZ "H7'1" "H7'1" H 0 0 N N N -45.364 8.812 -14.621 -18.636 2.093 2.630 "H7'1" ZOZ 81 ZOZ "H7'2" "H7'2" H 0 0 N N N -45.765 9.410 -12.976 -17.925 3.724 2.582 "H7'2" ZOZ 82 ZOZ "H8'1" "H8'1" H 0 0 N N N -47.446 7.586 -12.757 -19.895 4.547 1.321 "H8'1" ZOZ 83 ZOZ "H8'2" "H8'2" H 0 0 N N N -46.952 6.969 -14.370 -20.607 2.916 1.369 "H8'2" ZOZ 84 ZOZ "H9'1" "H9'1" H 0 0 N N N -44.913 6.326 -13.620 -20.623 2.997 3.847 "H9'1" ZOZ 85 ZOZ "H9'2" "H9'2" H 0 0 N N N -45.090 7.251 -12.091 -19.911 4.627 3.799 "H9'2" ZOZ 86 ZOZ H101 H101 H 0 0 N N N -45.223 4.821 -11.691 -21.881 5.450 2.538 H101 ZOZ 87 ZOZ H102 H102 H 0 0 N N N -46.785 5.618 -11.298 -22.593 3.819 2.586 H102 ZOZ 88 ZOZ H103 H103 H 0 0 N N N -46.608 4.692 -12.828 -22.371 4.738 4.094 H103 ZOZ 89 ZOZ HDP1 HDP1 H 0 0 N N N -47.783 24.236 -23.729 0.052 -3.589 -2.696 HDP1 ZOZ 90 ZOZ HDP2 HDP2 H 0 0 N N N -47.070 22.590 -23.819 1.685 -3.428 -2.007 HDP2 ZOZ 91 ZOZ HDP3 HDP3 H 0 0 N N N -46.000 24.033 -23.810 0.964 -5.042 -2.220 HDP3 ZOZ 92 ZOZ HEP1 HEP1 H 0 0 N N N -49.183 23.820 -25.699 -0.659 -2.409 0.735 HEP1 ZOZ 93 ZOZ HEP2 HEP2 H 0 0 N N N -48.464 23.245 -27.242 0.654 -1.835 -0.321 HEP2 ZOZ 94 ZOZ HEP3 HEP3 H 0 0 N N N -48.535 22.149 -25.820 -0.967 -2.129 -0.995 HEP3 ZOZ 95 ZOZ HCP1 HCP1 H 0 0 N N N -47.412 25.192 -27.133 0.762 -4.333 1.456 HCP1 ZOZ 96 ZOZ HCP2 HCP2 H 0 0 N N N -47.445 25.747 -25.425 1.467 -5.424 0.239 HCP2 ZOZ 97 ZOZ H5A H5A H 0 1 N N N -46.719 28.511 -27.251 4.626 -5.269 0.059 H5A ZOZ 98 ZOZ H1A H1A H 0 1 N N N -42.245 24.532 -27.200 4.969 -0.457 2.953 H1A ZOZ 99 ZOZ H5B1 H5B1 H 0 0 N N N -43.267 25.391 -23.484 7.987 0.082 2.153 H5B1 ZOZ 100 ZOZ H5B2 H5B2 H 0 0 N N N -42.141 24.835 -24.769 8.814 -1.339 1.470 H5B2 ZOZ 101 ZOZ H4B H4B H 0 1 N N N -41.195 27.047 -23.068 8.682 -0.253 -0.802 H4B ZOZ 102 ZOZ H3B H3B H 0 1 N N N -39.922 25.686 -24.856 10.342 0.525 1.470 H3B ZOZ 103 ZOZ H1B H1B H 0 1 N N N -40.099 23.756 -21.576 8.913 2.486 -1.528 H1B ZOZ 104 ZOZ H2B H2B H 0 1 N N N -41.114 23.661 -24.373 9.765 2.802 1.406 H2B ZOZ 105 ZOZ H8A H8A H 0 1 N N N -43.378 23.442 -23.648 6.623 3.350 1.386 H8A ZOZ 106 ZOZ H2A H2A H 0 1 N N N -40.376 20.127 -18.793 9.853 6.977 -2.950 H2A ZOZ 107 ZOZ H6A1 H6A1 H 0 0 N N N -44.292 18.334 -20.107 6.070 8.079 0.562 H6A1 ZOZ 108 ZOZ H6A2 H6A2 H 0 0 N N N -45.162 19.631 -20.583 6.751 9.217 -0.470 H6A2 ZOZ 109 ZOZ HB HB H 0 1 N N N -38.854 23.274 -24.624 10.992 3.930 -0.350 HB ZOZ 110 ZOZ H9A H9A H 0 1 N N N -37.701 27.313 -25.369 13.984 -1.283 -1.250 H9A ZOZ 111 ZOZ H7A H7A H 0 1 N N N -36.442 27.378 -22.122 11.238 -2.450 -0.221 H7A ZOZ 112 # 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 ZOZ OAP CAP SING N N 1 ZOZ CAP C9P SING N N 2 ZOZ CAP CBP SING N N 3 ZOZ C9P O9P DOUB N N 4 ZOZ C9P N8P SING N N 5 ZOZ N8P C7P SING N N 6 ZOZ C7P C6P SING N N 7 ZOZ C6P C5P SING N N 8 ZOZ C5P O5P DOUB N N 9 ZOZ C5P N4P SING N N 10 ZOZ N4P C3P SING N N 11 ZOZ C3P C2P SING N N 12 ZOZ C2P S1P SING N N 13 ZOZ S1P "C1'" SING N N 14 ZOZ "C1'" "O1'" DOUB N N 15 ZOZ "C1'" "C2'" SING N N 16 ZOZ "C2'" "C3'" SING N N 17 ZOZ "C3'" "O3'" DOUB N N 18 ZOZ "C3'" "C4'" SING N N 19 ZOZ "C4'" "C5'" SING N N 20 ZOZ "C5'" "C6'" SING N N 21 ZOZ "C6'" "C7'" SING N N 22 ZOZ "C7'" "C8'" SING N N 23 ZOZ "C8'" "C9'" SING N N 24 ZOZ "C9'" C10 SING N N 25 ZOZ CBP CDP SING N N 26 ZOZ CBP CEP SING N N 27 ZOZ CBP CCP SING N N 28 ZOZ CCP O6A SING N N 29 ZOZ O6A P2A SING N N 30 ZOZ P2A O4A DOUB N N 31 ZOZ P2A O5A SING N N 32 ZOZ P2A O3A SING N N 33 ZOZ O3A P1A SING N N 34 ZOZ P1A O1A SING N N 35 ZOZ P1A O2A DOUB N N 36 ZOZ P1A O5B SING N N 37 ZOZ O5B C5B SING N N 38 ZOZ C5B C4B SING N N 39 ZOZ C4B O4B SING N N 40 ZOZ C4B C3B SING N N 41 ZOZ O4B C1B SING N N 42 ZOZ C1B N9A SING N N 43 ZOZ C1B C2B SING N N 44 ZOZ N9A C8A SING Y N 45 ZOZ N9A C4A SING Y N 46 ZOZ C8A N7A DOUB Y N 47 ZOZ N7A C5A SING Y N 48 ZOZ C5A C4A SING Y N 49 ZOZ C5A C6A DOUB Y N 50 ZOZ C4A N3A DOUB Y N 51 ZOZ N3A C2A SING Y N 52 ZOZ C2A N1A DOUB Y N 53 ZOZ N1A C6A SING Y N 54 ZOZ C6A N6A SING N N 55 ZOZ C2B O2B SING N N 56 ZOZ C2B C3B SING N N 57 ZOZ C3B O3B SING N N 58 ZOZ O3B P3B SING N N 59 ZOZ P3B O9A SING N N 60 ZOZ P3B O8A DOUB N N 61 ZOZ P3B O7A SING N N 62 ZOZ OAP HAP SING N N 63 ZOZ CAP HA SING N N 64 ZOZ N8P H8P SING N N 65 ZOZ C7P H7P1 SING N N 66 ZOZ C7P H7P2 SING N N 67 ZOZ C6P H6P1 SING N N 68 ZOZ C6P H6P2 SING N N 69 ZOZ N4P H4P SING N N 70 ZOZ C3P H3P1 SING N N 71 ZOZ C3P H3P2 SING N N 72 ZOZ C2P H2P1 SING N N 73 ZOZ C2P H2P2 SING N N 74 ZOZ "C2'" "H2'1" SING N N 75 ZOZ "C2'" "H2'2" SING N N 76 ZOZ "C4'" "H4'1" SING N N 77 ZOZ "C4'" "H4'2" SING N N 78 ZOZ "C5'" "H5'1" SING N N 79 ZOZ "C5'" "H5'2" SING N N 80 ZOZ "C6'" "H6'1" SING N N 81 ZOZ "C6'" "H6'2" SING N N 82 ZOZ "C7'" "H7'1" SING N N 83 ZOZ "C7'" "H7'2" SING N N 84 ZOZ "C8'" "H8'1" SING N N 85 ZOZ "C8'" "H8'2" SING N N 86 ZOZ "C9'" "H9'1" SING N N 87 ZOZ "C9'" "H9'2" SING N N 88 ZOZ C10 H101 SING N N 89 ZOZ C10 H102 SING N N 90 ZOZ C10 H103 SING N N 91 ZOZ CDP HDP1 SING N N 92 ZOZ CDP HDP2 SING N N 93 ZOZ CDP HDP3 SING N N 94 ZOZ CEP HEP1 SING N N 95 ZOZ CEP HEP2 SING N N 96 ZOZ CEP HEP3 SING N N 97 ZOZ CCP HCP1 SING N N 98 ZOZ CCP HCP2 SING N N 99 ZOZ O5A H5A SING N N 100 ZOZ O1A H1A SING N N 101 ZOZ C5B H5B1 SING N N 102 ZOZ C5B H5B2 SING N N 103 ZOZ C4B H4B SING N N 104 ZOZ C3B H3B SING N N 105 ZOZ C1B H1B SING N N 106 ZOZ C2B H2B SING N N 107 ZOZ C8A H8A SING N N 108 ZOZ C2A H2A SING N N 109 ZOZ N6A H6A1 SING N N 110 ZOZ N6A H6A2 SING N N 111 ZOZ O2B HB SING N N 112 ZOZ O9A H9A SING N N 113 ZOZ O7A H7A SING N N 114 # 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 ZOZ InChI InChI 1.03 ;InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t20-,24-,25-,26+,30-/m1/s1 ; ZOZ InChIKey InChI 1.03 AZCVXMAPLHSIKY-HSJNEKGZSA-N ZOZ SMILES_CANONICAL CACTVS 3.385 "CCCCCCCC(=O)CC(=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" ZOZ SMILES CACTVS 3.385 "CCCCCCCC(=O)CC(=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" ZOZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCC(=O)CC(=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" ZOZ SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCC(=O)CC(=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 ZOZ "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] 3-oxidanylidenedecanethioate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZOZ "Create component" 2015-07-26 EBI ZOZ "Initial release" 2016-06-08 RCSB #