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                    2008-10-14 
_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 InChI            InChI                1.02b 
;InChI=1/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                1.02b NUXKIZBEPYVRKP-RWBWKAGLBD 
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 
# 
_pdbx_chem_comp_identifier.comp_id           KAR 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        
;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
;
# 
