data_KAR # _chem_comp.id KAR _chem_comp.name ;3"-(BETA-CHLOROETHYL)-2",4"-DIOXO-3, 5"-SPIRO-OXAZOLIDINO-4-DEACETOXY-VINBLASTINE ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C46 H56 Cl N5 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-09-01 _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 826.419 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KAR _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 1XA5 _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 KAR O1 O1 O 0 1 N N N 15.833 20.165 134.216 -3.209 -1.093 3.577 O1 KAR 1 KAR C11 C11 C 0 1 N N N 15.848 21.210 133.576 -2.940 -1.545 2.489 C11 KAR 2 KAR O2 O2 O 0 1 N N N 16.970 21.909 133.428 -2.848 -2.873 2.318 O2 KAR 3 KAR C9 C9 C 0 1 N N N 18.102 21.033 133.494 -3.072 -3.767 3.440 C9 KAR 4 KAR C10 C10 C 0 1 N N S 14.562 21.771 132.894 -2.706 -0.615 1.323 C10 KAR 5 KAR C12 C12 C 0 1 Y N N 14.386 23.293 133.224 -1.271 -0.846 0.925 C12 KAR 6 KAR C14 C14 C 0 1 Y N N 14.032 24.162 132.187 -0.327 0.140 1.184 C14 KAR 7 KAR C15 C15 C 0 1 Y N N 13.837 25.517 132.448 0.975 -0.118 0.799 C15 KAR 8 KAR C18 C18 C 0 1 Y N N 14.546 23.859 134.514 -0.920 -2.037 0.315 C18 KAR 9 KAR O19 O19 O 0 1 N N N 14.895 23.043 135.593 -1.879 -2.974 0.091 O19 KAR 10 KAR C20 C20 C 0 1 N N N 16.250 23.100 136.070 -1.238 -4.076 -0.553 C20 KAR 11 KAR C17 C17 C 0 1 Y N N 14.365 25.239 134.753 0.386 -2.298 -0.087 C17 KAR 12 KAR C16 C16 C 0 1 Y N N 14.018 26.071 133.690 1.340 -1.308 0.162 C16 KAR 13 KAR N24 N24 N 0 1 N N N 13.795 27.410 133.641 2.685 -1.309 -0.168 N24 KAR 14 KAR C25 C25 C 0 1 N N N 13.913 28.293 134.800 3.250 -2.555 0.365 C25 KAR 15 KAR C22 C22 C 0 1 N N R 13.745 27.895 132.252 3.356 -0.193 0.550 C22 KAR 16 KAR C21 C21 C 0 1 N N R 13.520 26.580 131.484 2.212 0.720 0.974 C21 KAR 17 KAR C23 C23 C 0 1 N N N 12.004 26.371 131.741 2.341 1.062 2.469 C23 KAR 18 KAR C27 C27 C 0 1 N N S 13.520 26.496 129.955 2.133 2.072 0.292 C27 KAR 19 KAR N30 N30 N 0 1 N N N 12.254 27.202 129.625 2.089 3.130 1.288 N30 KAR 20 KAR C34 C34 C 0 1 N N N 11.699 27.022 128.289 3.452 3.609 1.528 C34 KAR 21 KAR C31 C31 C 0 1 N N N 11.276 27.239 130.721 1.702 2.469 2.567 C31 KAR 22 KAR C29 C29 C 0 1 N N R 14.654 27.272 129.257 2.838 2.363 -0.982 C29 KAR 23 KAR C32 C32 C 0 1 N N N 14.104 27.655 127.877 3.824 3.489 -0.882 C32 KAR 24 KAR C33 C33 C 0 1 N N N 12.816 27.545 127.450 4.099 4.061 0.253 C33 KAR 25 KAR C35 C35 C 0 1 N N N 15.785 26.212 128.943 1.776 2.786 -1.999 C35 KAR 26 KAR C36 C36 C 0 1 N N N 17.278 26.571 129.209 2.450 3.119 -3.331 C36 KAR 27 KAR C26 C26 C 0 1 N N R 15.067 28.536 131.710 4.320 0.463 -0.425 C26 KAR 28 KAR C83 C83 C 0 1 N N N 16.293 27.874 132.149 5.286 -0.556 -0.985 C83 KAR 29 KAR O4 O4 O 0 1 N N N 16.661 26.717 132.011 5.018 -1.547 -1.629 O4 KAR 30 KAR C28 C28 C 0 1 N N N 15.107 28.531 130.122 3.541 1.131 -1.555 C28 KAR 31 KAR O61 O61 O 0 1 N N N 15.162 29.900 132.163 5.170 1.428 0.252 O61 KAR 32 KAR C24 C24 C 0 1 N N N 16.340 30.076 132.821 6.437 1.008 0.091 C24 KAR 33 KAR O3 O3 O 0 1 N N N 16.702 31.123 133.315 7.404 1.591 0.538 O3 KAR 34 KAR N85 N85 N 0 1 N N N 17.033 28.917 132.842 6.512 -0.127 -0.616 N85 KAR 35 KAR C19 C19 C 0 1 N N N 18.331 28.754 133.466 7.762 -0.814 -0.946 C19 KAR 36 KAR C30 C30 C 0 1 N N N 18.196 28.963 134.987 8.099 -1.819 0.158 C30 KAR 37 KAR CL1 CL1 CL 0 0 N N N 17.666 27.445 135.716 9.638 -2.665 -0.249 CL1 KAR 38 KAR C13 C13 C 0 1 N N N 13.344 21.163 133.663 -2.815 0.891 1.751 C13 KAR 39 KAR C41 C41 C 0 1 N N R 11.941 21.848 133.568 -3.985 1.439 0.917 C41 KAR 40 KAR C91 C91 C 0 1 N N N 11.445 22.108 132.112 -5.137 0.528 1.369 C91 KAR 41 KAR C92 C92 C 0 1 N N N 10.829 21.122 134.403 -4.438 2.849 0.971 C92 KAR 42 KAR C46 C46 C 0 1 N N S 10.156 19.910 133.699 -5.641 2.958 0.007 C46 KAR 43 KAR O10 O10 O 0 1 N N N 11.088 18.823 133.522 -6.372 4.141 0.361 O10 KAR 44 KAR C94 C94 C 0 1 N N N 9.072 19.219 134.598 -5.118 3.137 -1.420 C94 KAR 45 KAR C45 C45 C 0 1 N N N 7.727 19.978 134.796 -6.298 3.336 -2.374 C45 KAR 46 KAR C95 C95 C 0 1 N N N 9.586 20.414 132.350 -6.587 1.767 0.061 C95 KAR 47 KAR N48 N48 N 0 1 N N N 10.653 21.001 131.509 -5.961 0.446 0.143 N48 KAR 48 KAR C90 C90 C 0 1 N N N 11.229 20.099 130.489 -6.990 -0.491 0.731 C90 KAR 49 KAR C89 C89 C 0 1 N N N 12.724 19.728 130.681 -5.970 -1.697 0.938 C89 KAR 50 KAR C7 C7 C 0 1 Y N N 13.924 20.673 130.591 -4.818 -1.437 -0.030 C7 KAR 51 KAR C3 C3 C 0 1 Y N N 14.507 20.813 129.210 -4.978 -1.772 -1.449 C3 KAR 52 KAR C4 C4 C 0 1 Y N N 15.550 21.699 129.381 -3.782 -1.391 -2.089 C4 KAR 53 KAR C5 C5 C 0 1 Y N N 16.364 22.093 128.313 -3.596 -1.629 -3.451 C5 KAR 54 KAR N9 N9 N 0 1 Y N N 15.601 22.065 130.674 -3.004 -0.815 -1.140 N9 KAR 55 KAR C8 C8 C 0 1 Y N N 14.653 21.486 131.393 -3.572 -0.954 0.128 C8 KAR 56 KAR C2 C2 C 0 1 Y N N 14.215 20.258 127.960 -6.037 -2.347 -2.156 C2 KAR 57 KAR C1 C1 C 0 1 Y N N 15.021 20.637 126.878 -5.838 -2.555 -3.500 C1 KAR 58 KAR C6 C6 C 0 1 Y N N 16.080 21.540 127.055 -4.651 -2.216 -4.129 C6 KAR 59 KAR H91 1H9 H 0 1 N N N 18.029 20.198 132.759 -2.349 -3.552 4.226 H91 KAR 60 KAR H92 2H9 H 0 1 N N N 19.043 21.619 133.370 -4.081 -3.620 3.825 H92 KAR 61 KAR H93 3H9 H 0 1 N N N 18.107 20.426 134.429 -2.955 -4.799 3.111 H93 KAR 62 KAR H14 H14 H 0 1 N N N 13.906 23.778 131.161 -0.598 1.068 1.664 H14 KAR 63 KAR H201 1H20 H 0 0 N N N 16.508 24.157 136.312 -0.455 -4.471 0.094 H201 KAR 64 KAR H202 2H20 H 0 0 N N N 16.529 22.449 136.931 -1.972 -4.857 -0.754 H202 KAR 65 KAR H203 3H20 H 0 0 N N N 16.945 22.901 135.221 -0.798 -3.742 -1.493 H203 KAR 66 KAR H17 H17 H 0 1 N N N 14.494 25.664 135.763 0.652 -3.228 -0.567 H17 KAR 67 KAR H251 1H25 H 0 0 N N N 14.933 28.144 135.226 2.685 -3.404 -0.020 H251 KAR 68 KAR H252 2H25 H 0 0 N N N 13.730 29.392 134.760 4.292 -2.642 0.058 H252 KAR 69 KAR H253 3H25 H 0 0 N N N 13.255 27.878 135.599 3.192 -2.544 1.453 H253 KAR 70 KAR H22 H22 H 0 1 N N N 12.982 28.702 132.149 3.891 -0.567 1.424 H22 KAR 71 KAR H231 1H23 H 0 0 N N N 11.701 26.575 132.794 3.388 1.092 2.771 H231 KAR 72 KAR H232 2H23 H 0 0 N N N 11.693 25.301 131.715 1.785 0.342 3.069 H232 KAR 73 KAR H27 H27 H 0 1 N N N 13.639 25.438 129.624 1.096 2.085 -0.043 H27 KAR 74 KAR H341 1H34 H 0 0 N N N 10.704 27.495 128.114 4.042 2.802 1.963 H341 KAR 75 KAR H342 2H34 H 0 0 N N N 11.358 25.989 128.045 3.419 4.444 2.228 H342 KAR 76 KAR H311 1H31 H 0 0 N N N 10.972 28.253 131.071 2.108 3.015 3.418 H311 KAR 77 KAR H312 2H31 H 0 0 N N N 10.239 26.923 130.462 0.617 2.391 2.644 H312 KAR 78 KAR H32 H32 H 0 1 N N N 14.729 28.073 127.070 4.319 3.834 -1.777 H32 KAR 79 KAR H33 H33 H 0 1 N N N 12.676 27.884 126.410 4.808 4.875 0.279 H33 KAR 80 KAR H351 1H35 H 0 0 N N N 15.682 25.889 127.881 1.067 1.970 -2.145 H351 KAR 81 KAR H352 2H35 H 0 0 N N N 15.546 25.268 129.486 1.248 3.664 -1.629 H352 KAR 82 KAR H361 1H36 H 0 0 N N N 17.381 26.894 130.271 3.159 3.934 -3.186 H361 KAR 83 KAR H362 2H36 H 0 0 N N N 18.075 25.824 128.988 2.978 2.240 -3.701 H362 KAR 84 KAR H363 3H36 H 0 0 N N N 17.517 27.515 128.666 1.694 3.420 -4.056 H363 KAR 85 KAR H281 1H28 H 0 0 N N N 14.521 29.411 129.768 4.227 1.433 -2.346 H281 KAR 86 KAR H282 2H28 H 0 0 N N N 16.144 28.797 129.811 2.802 0.436 -1.954 H282 KAR 87 KAR H191 1H19 H 0 0 N N N 19.103 29.420 133.015 7.649 -1.341 -1.894 H191 KAR 88 KAR H192 2H19 H 0 0 N N N 18.801 27.775 133.214 8.567 -0.084 -1.030 H192 KAR 89 KAR H301 1H30 H 0 0 N N N 17.527 29.818 135.244 8.213 -1.293 1.106 H301 KAR 90 KAR H302 2H30 H 0 0 N N N 19.131 29.356 135.450 7.294 -2.550 0.242 H302 KAR 91 KAR H131 1H13 H 0 0 N N N 13.618 21.067 134.740 -1.889 1.427 1.514 H131 KAR 92 KAR H132 2H13 H 0 0 N N N 13.236 20.094 133.365 -3.023 0.979 2.822 H132 KAR 93 KAR H41 H41 H 0 1 N N N 12.118 22.847 134.031 -3.733 1.204 -0.153 H41 KAR 94 KAR H911 1H91 H 0 0 N N N 12.306 22.368 131.453 -4.862 -0.375 1.860 H911 KAR 95 KAR H912 2H91 H 0 0 N N N 10.870 23.062 132.066 -5.738 1.076 2.158 H912 KAR 96 KAR H921 1H92 H 0 0 N N N 10.054 21.855 134.729 -3.657 3.539 0.638 H921 KAR 97 KAR H922 2H92 H 0 0 N N N 11.235 20.813 135.394 -4.758 3.139 1.974 H922 KAR 98 KAR H10 H10 H 0 1 N N N 10.677 18.083 133.092 -7.097 4.223 -0.274 H10 KAR 99 KAR H941 1H94 H 0 0 N N N 9.513 18.979 135.594 -4.558 2.250 -1.716 H941 KAR 100 KAR H942 2H94 H 0 0 N N N 8.867 18.194 134.210 -4.466 4.010 -1.461 H942 KAR 101 KAR H451 1H45 H 0 0 N N N 7.286 20.218 133.801 -5.926 3.464 -3.390 H451 KAR 102 KAR H452 2H45 H 0 0 N N N 6.957 19.487 135.435 -6.950 2.464 -2.333 H452 KAR 103 KAR H453 3H45 H 0 0 N N N 7.933 21.003 135.184 -6.859 4.223 -2.078 H453 KAR 104 KAR H951 1H95 H 0 0 N N N 8.742 21.127 132.501 -7.247 1.874 0.936 H951 KAR 105 KAR H952 2H95 H 0 0 N N N 9.034 19.610 131.811 -7.235 1.775 -0.826 H952 KAR 106 KAR H901 1H90 H 0 0 N N N 11.072 20.527 129.472 -7.355 -0.119 1.670 H901 KAR 107 KAR H902 2H90 H 0 0 N N N 10.615 19.172 130.412 -7.741 -0.734 0.000 H902 KAR 108 KAR H891 1H89 H 0 0 N N N 12.931 18.897 129.967 -5.658 -1.776 1.959 H891 KAR 109 KAR H892 2H89 H 0 0 N N N 12.794 19.234 131.678 -6.476 -2.620 0.632 H892 KAR 110 KAR H5 H5 H 0 1 N N N 17.192 22.807 128.456 -2.674 -1.372 -3.949 H5 KAR 111 KAR HN9 HN9 H 0 1 N N N 16.285 22.712 131.067 -2.175 -0.356 -1.336 HN9 KAR 112 KAR H2 H2 H 0 1 N N N 13.381 19.548 127.832 -6.966 -2.613 -1.674 H2 KAR 113 KAR H1 H1 H 0 1 N N N 14.820 20.220 125.877 -6.632 -2.994 -4.085 H1 KAR 114 KAR H6 H6 H 0 1 N N N 16.702 21.821 126.188 -4.544 -2.417 -5.185 H6 KAR 115 # 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 KAR O1 C11 DOUB N N 1 KAR C11 O2 SING N N 2 KAR C11 C10 SING N N 3 KAR O2 C9 SING N N 4 KAR C9 H91 SING N N 5 KAR C9 H92 SING N N 6 KAR C9 H93 SING N N 7 KAR C10 C12 SING N N 8 KAR C10 C13 SING N N 9 KAR C10 C8 SING N N 10 KAR C12 C14 DOUB Y N 11 KAR C12 C18 SING Y N 12 KAR C14 C15 SING Y N 13 KAR C14 H14 SING N N 14 KAR C15 C16 DOUB Y N 15 KAR C15 C21 SING N N 16 KAR C18 O19 SING N N 17 KAR C18 C17 DOUB Y N 18 KAR O19 C20 SING N N 19 KAR C20 H201 SING N N 20 KAR C20 H202 SING N N 21 KAR C20 H203 SING N N 22 KAR C17 C16 SING Y N 23 KAR C17 H17 SING N N 24 KAR C16 N24 SING N N 25 KAR N24 C25 SING N N 26 KAR N24 C22 SING N N 27 KAR C25 H251 SING N N 28 KAR C25 H252 SING N N 29 KAR C25 H253 SING N N 30 KAR C22 C21 SING N N 31 KAR C22 C26 SING N N 32 KAR C22 H22 SING N N 33 KAR C21 C23 SING N N 34 KAR C21 C27 SING N N 35 KAR C23 C31 SING N N 36 KAR C23 H231 SING N N 37 KAR C23 H232 SING N N 38 KAR C27 N30 SING N N 39 KAR C27 C29 SING N N 40 KAR C27 H27 SING N N 41 KAR N30 C34 SING N N 42 KAR N30 C31 SING N N 43 KAR C34 C33 SING N N 44 KAR C34 H341 SING N N 45 KAR C34 H342 SING N N 46 KAR C31 H311 SING N N 47 KAR C31 H312 SING N N 48 KAR C29 C32 SING N N 49 KAR C29 C35 SING N N 50 KAR C29 C28 SING N N 51 KAR C32 C33 DOUB N N 52 KAR C32 H32 SING N N 53 KAR C33 H33 SING N N 54 KAR C35 C36 SING N N 55 KAR C35 H351 SING N N 56 KAR C35 H352 SING N N 57 KAR C36 H361 SING N N 58 KAR C36 H362 SING N N 59 KAR C36 H363 SING N N 60 KAR C26 C83 SING N N 61 KAR C26 C28 SING N N 62 KAR C26 O61 SING N N 63 KAR C83 O4 DOUB N N 64 KAR C83 N85 SING N N 65 KAR C28 H281 SING N N 66 KAR C28 H282 SING N N 67 KAR O61 C24 SING N N 68 KAR C24 O3 DOUB N N 69 KAR C24 N85 SING N N 70 KAR N85 C19 SING N N 71 KAR C19 C30 SING N N 72 KAR C19 H191 SING N N 73 KAR C19 H192 SING N N 74 KAR C30 CL1 SING N N 75 KAR C30 H301 SING N N 76 KAR C30 H302 SING N N 77 KAR C13 C41 SING N N 78 KAR C13 H131 SING N N 79 KAR C13 H132 SING N N 80 KAR C41 C91 SING N N 81 KAR C41 C92 SING N N 82 KAR C41 H41 SING N N 83 KAR C91 N48 SING N N 84 KAR C91 H911 SING N N 85 KAR C91 H912 SING N N 86 KAR C92 C46 SING N N 87 KAR C92 H921 SING N N 88 KAR C92 H922 SING N N 89 KAR C46 O10 SING N N 90 KAR C46 C94 SING N N 91 KAR C46 C95 SING N N 92 KAR O10 H10 SING N N 93 KAR C94 C45 SING N N 94 KAR C94 H941 SING N N 95 KAR C94 H942 SING N N 96 KAR C45 H451 SING N N 97 KAR C45 H452 SING N N 98 KAR C45 H453 SING N N 99 KAR C95 N48 SING N N 100 KAR C95 H951 SING N N 101 KAR C95 H952 SING N N 102 KAR N48 C90 SING N N 103 KAR C90 C89 SING N N 104 KAR C90 H901 SING N N 105 KAR C90 H902 SING N N 106 KAR C89 C7 SING N N 107 KAR C89 H891 SING N N 108 KAR C89 H892 SING N N 109 KAR C7 C3 SING Y N 110 KAR C7 C8 DOUB Y N 111 KAR C3 C4 DOUB Y N 112 KAR C3 C2 SING Y N 113 KAR C4 C5 SING Y N 114 KAR C4 N9 SING Y N 115 KAR C5 C6 DOUB Y N 116 KAR C5 H5 SING N N 117 KAR N9 C8 SING Y N 118 KAR N9 HN9 SING N N 119 KAR C2 C1 DOUB Y N 120 KAR C2 H2 SING N N 121 KAR C1 C6 SING Y N 122 KAR C1 H1 SING N N 123 KAR C6 H6 SING N N 124 # 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 KAR SMILES ACDLabs 10.04 "O=C(OC)C4(c2c(c1ccccc1n2)CCN3CC(O)(CC)CC(C3)C4)c%10cc6c(N(C7C5(OC(=O)N(C5=O)CCCl)CC9(C=CCN8CCC67C89)CC)C)cc%10OC" KAR SMILES_CANONICAL CACTVS 3.341 "CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@@]8(C[C@]9(CC)C=CCN%10CC[C@]67[C@H]9%10)OC(=O)N(CCCl)C8=O)C1" KAR SMILES CACTVS 3.341 "CC[C]1(O)C[CH]2CN(CCc3c([nH]c4ccccc34)[C](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[CH]7[C]8(C[C]9(CC)C=CCN%10CC[C]67[CH]9%10)OC(=O)N(CCCl)C8=O)C1" KAR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@@]1(C[C@H]2C[C@@](c3c(c4ccccc4[nH]3)CC[N@](C2)C1)(c5cc6c(cc5OC)[N@]([C@@H]7[C@]68CC[N@]9[C@H]8[C@](C[C@]71C(=O)N(C(=O)O1)CCCl)(C=CC9)CC)C)C(=O)OC)O" KAR SMILES "OpenEye OEToolkits" 1.5.0 "CCC1(CC2CC(c3c(c4ccccc4[nH]3)CCN(C2)C1)(c5cc6c(cc5OC)N(C7C68CCN9C8C(CC71C(=O)N(C(=O)O1)CCCl)(C=CC9)CC)C)C(=O)OC)O" KAR InChI InChI 1.03 ;InChI=1S/C46H56ClN5O7/c1-6-42-14-10-17-51-19-15-44(37(42)51)31-21-32(35(57-4)22-34(31)49(3)38(44)46(26-42)39(53)52(20-16-47)41(55)59-46)45(40(54)58-5)24-28-23-43(56,7-2)27-50(25-28)18-13-30-29-11-8-9-12-33(29)48-36(30)45/h8-12,14,21-22,28,37-38,48,56H,6-7,13,15-20,23-27H2,1-5H3/t28-,37-,38+,42-,43-,44+,45-,46+/m0/s1 ; KAR InChIKey InChI 1.03 NUXKIZBEPYVRKP-RWBWKAGLSA-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 KAR "SYSTEMATIC NAME" ACDLabs 10.04 ;methyl (5S,7R,9S)-9-[(3aR,5R,5aR,10bR,13aS)-3'-(2-chloroethyl)-3a-ethyl-8-methoxy-6-methyl-2',4'-dioxo-3a,5a,6,11,12,13a-hexahydro-1H,4H-spiro[indolizino[8,1-cd]carbazole-5,5'-[1,3]oxazolidin]-9-yl]-5-ethyl-5-hydroxy-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methanoazacycloundecino[5,4-b]indole-9-carboxylate ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KAR "Create component" 2004-09-01 RCSB KAR "Modify descriptor" 2011-06-04 RCSB #