data_VLB
# 
_chem_comp.id                                    VLB 
_chem_comp.name                                  "(2ALPHA,2'BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLASTINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C46 H58 N4 O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         VINBLASTINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-03-17 
_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                        810.974 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VLB 
_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        ? 
_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 
VLB C71  C71  C 0 1 N N N 94.547 70.554 -8.215  5.320  3.375  3.093  C71  VLB 1   
VLB C70  C70  C 0 1 N N N 93.230 70.008 -7.686  4.253  3.208  2.009  C70  VLB 2   
VLB C54  C54  C 0 1 N N S 92.235 69.667 -8.786  4.916  3.254  0.630  C54  VLB 3   
VLB O72  O72  O 0 1 N N N 92.743 68.535 -9.470  5.567  4.527  0.495  O72  VLB 4   
VLB C55  C55  C 0 1 N N N 90.865 69.395 -8.119  5.966  2.157  0.528  C55  VLB 5   
VLB C53  C53  C 0 1 N N N 92.089 70.793 -9.802  3.818  3.176  -0.456 C53  VLB 6   
VLB C52  C52  C 0 1 N N R 90.950 70.520 -10.776 3.491  1.740  -0.617 C52  VLB 7   
VLB C51  C51  C 0 1 N N N 91.413 69.512 -11.846 2.454  1.214  -1.624 C51  VLB 8   
VLB C69  C69  C 0 1 N N N 89.681 70.171 -9.995  4.756  0.987  -1.056 C69  VLB 9   
VLB N56  N56  N 0 1 N N N 89.872 69.011 -9.126  5.470  0.813  0.227  N56  VLB 10  
VLB C57  C57  C 0 1 N N N 90.392 67.737 -9.661  6.628  0.041  -0.363 C57  VLB 11  
VLB C58  C58  C 0 1 N N N 89.579 66.939 -10.653 5.742  -1.203 -0.815 C58  VLB 12  
VLB C59  C59  C 0 1 Y N N 88.957 67.450 -11.935 4.490  -1.160 0.058  C59  VLB 13  
VLB C60  C60  C 0 1 Y N N 87.744 66.909 -12.296 4.551  -1.660 1.435  C60  VLB 14  
VLB C61  C61  C 0 1 Y N N 86.955 65.944 -11.683 5.590  -2.237 2.170  C61  VLB 15  
VLB C62  C62  C 0 1 Y N N 85.753 65.574 -12.261 5.290  -2.630 3.453  C62  VLB 16  
VLB C63  C63  C 0 1 Y N N 85.370 66.171 -13.453 4.026  -2.467 3.996  C63  VLB 17  
VLB C64  C64  C 0 1 Y N N 86.162 67.140 -14.065 2.988  -1.882 3.290  C64  VLB 18  
VLB C65  C65  C 0 1 Y N N 87.353 67.505 -13.477 3.273  -1.459 1.993  C65  VLB 19  
VLB N66  N66  N 0 1 Y N N 88.284 68.366 -13.828 2.535  -0.827 1.046  N66  VLB 20  
VLB C67  C67  C 0 1 Y N N 89.276 68.398 -12.924 3.225  -0.759 -0.166 C67  VLB 21  
VLB C68  C68  C 0 1 N N S 90.507 69.305 -13.076 2.443  -0.339 -1.392 C68  VLB 22  
VLB C73  C73  C 0 1 N N N 91.185 68.547 -14.203 2.862  -1.090 -2.632 C73  VLB 23  
VLB O74  O74  O 0 1 N N N 90.716 68.609 -15.347 3.192  -0.484 -3.624 O74  VLB 24  
VLB O75  O75  O 0 1 N N N 92.271 67.774 -13.920 2.869  -2.432 -2.633 O75  VLB 25  
VLB C76  C76  C 0 1 N N N 92.642 66.996 -15.074 3.273  -3.156 -3.826 C76  VLB 26  
VLB C15  C15  C 0 1 Y N N 90.161 70.742 -13.589 1.004  -0.729 -1.171 C15  VLB 27  
VLB C14  C14  C 0 1 Y N N 88.955 71.312 -13.197 -0.002 0.178  -1.480 C14  VLB 28  
VLB C13  C13  C 0 1 Y N N 88.591 72.585 -13.595 -1.304 -0.227 -1.260 C13  VLB 29  
VLB C12  C12  C 0 1 N N R 87.356 73.405 -13.330 -2.595 0.500  -1.524 C12  VLB 30  
VLB C19  C19  C 0 1 N N R 86.208 72.734 -14.101 -2.727 1.788  -0.750 C19  VLB 31  
VLB C11  C11  C 0 1 N N N 86.922 73.364 -11.858 -2.598 0.944  -3.004 C11  VLB 32  
VLB C10  C10  C 0 1 N N N 85.523 72.742 -11.917 -2.115 2.413  -2.930 C10  VLB 33  
VLB N9   N9   N 0 1 N N N 85.058 73.068 -13.268 -2.698 2.924  -1.658 N9   VLB 34  
VLB C8   C8   C 0 1 N N N 83.971 72.209 -13.691 -4.074 3.284  -2.006 C8   VLB 35  
VLB C7   C7   C 0 1 N N N 83.650 72.642 -14.960 -4.884 3.569  -0.776 C7   VLB 36  
VLB C6   C6   C 0 1 N N N 84.621 73.138 -15.829 -4.664 2.934  0.336  C6   VLB 37  
VLB C5   C5   C 0 1 N N R 85.978 73.240 -15.528 -3.585 1.898  0.456  C5   VLB 38  
VLB C20  C20  C 0 1 N N N 86.771 72.368 -16.488 -2.682 2.318  1.618  C20  VLB 39  
VLB C21  C21  C 0 1 N N N 85.935 71.933 -17.687 -3.522 2.466  2.889  C21  VLB 40  
VLB C4   C4   C 0 1 N N R 86.464 74.698 -15.769 -4.220 0.560  0.842  C4   VLB 41  
VLB O28  O28  O 0 1 N N N 85.590 75.374 -16.618 -5.268 0.776  1.824  O28  VLB 42  
VLB C29  C29  C 0 1 N N N 86.267 75.407 -17.783 -5.569 -0.188 2.708  C29  VLB 43  
VLB C30  C30  C 0 1 N N N 85.568 75.519 -18.983 -6.656 0.037  3.727  C30  VLB 44  
VLB O31  O31  O 0 1 N N N 87.496 75.319 -17.753 -4.967 -1.235 2.688  O31  VLB 45  
VLB C3   C3   C 0 1 N N S 86.665 75.555 -14.529 -4.817 -0.058 -0.426 C3   VLB 46  
VLB C23  C23  C 0 1 N N N 87.006 77.087 -14.773 -5.711 -1.214 -0.059 C23  VLB 47  
VLB O24  O24  O 0 1 N N N 87.317 77.828 -13.826 -6.883 -1.189 -0.355 O24  VLB 48  
VLB O25  O25  O 0 1 N N N 86.957 77.669 -16.020 -5.207 -2.271 0.597  O25  VLB 49  
VLB C26  C26  C 0 1 N N N 87.646 78.956 -16.107 -6.069 -3.384 0.950  C26  VLB 50  
VLB O27  O27  O 0 1 N N N 85.447 75.497 -13.793 -5.573 0.930  -1.130 O27  VLB 51  
VLB C2   C2   C 0 1 N N R 87.780 74.797 -13.776 -3.675 -0.553 -1.308 C2   VLB 52  
VLB N1   N1   N 0 1 N N N 88.904 74.509 -14.690 -2.980 -1.638 -0.566 N1   VLB 53  
VLB C22  C22  C 0 1 N N N 89.971 75.454 -14.371 -3.348 -2.900 -1.220 C22  VLB 54  
VLB C18  C18  C 0 1 Y N N 89.428 73.320 -14.412 -1.613 -1.486 -0.734 C18  VLB 55  
VLB C17  C17  C 0 1 Y N N 90.636 72.775 -14.807 -0.596 -2.394 -0.432 C17  VLB 56  
VLB C16  C16  C 0 1 Y N N 91.009 71.505 -14.406 0.712  -1.986 -0.668 C16  VLB 57  
VLB O32  O32  O 0 1 N N N 92.206 71.049 -14.839 1.732  -2.839 -0.389 O32  VLB 58  
VLB C33  C33  C 0 1 N N N 92.386 71.313 -16.233 1.141  -4.037 0.119  C33  VLB 59  
VLB H711 1H71 H 0 0 N N N 95.276 70.803 -7.409  5.823  4.333  2.964  H711 VLB 60  
VLB H712 2H71 H 0 0 N N N 94.998 69.851 -8.954  4.848  3.342  4.075  H712 VLB 61  
VLB H713 3H71 H 0 0 N N N 94.373 71.433 -8.878  6.048  2.568  3.013  H713 VLB 62  
VLB H701 1H70 H 0 0 N N N 93.403 69.129 -7.022  3.750  2.250  2.138  H701 VLB 63  
VLB H702 2H70 H 0 0 N N N 92.778 70.710 -6.947  3.524  4.015  2.089  H702 VLB 64  
VLB H72  H72  H 0 1 N N N 92.121 68.322 -10.156 6.221  4.582  1.205  H72  VLB 65  
VLB H551 1H55 H 0 0 N N N 90.943 68.638 -7.304  6.689  2.426  -0.257 H551 VLB 66  
VLB H552 2H55 H 0 0 N N N 90.521 70.262 -7.507  6.528  2.102  1.471  H552 VLB 67  
VLB H531 1H53 H 0 0 N N N 91.969 71.782 -9.301  2.952  3.755  -0.122 H531 VLB 68  
VLB H532 2H53 H 0 0 N N N 93.047 70.985 -10.338 4.200  3.617  -1.380 H532 VLB 69  
VLB H52  H52  H 0 1 N N N 90.668 71.425 -11.362 3.166  1.352  0.387  H52  VLB 70  
VLB H511 1H51 H 0 0 N N N 92.439 69.784 -12.187 1.466  1.642  -1.418 H511 VLB 71  
VLB H512 2H51 H 0 0 N N N 91.606 68.526 -11.362 2.748  1.455  -2.650 H512 VLB 72  
VLB H691 1H69 H 0 0 N N N 89.306 71.049 -9.419  4.608  0.136  -1.677 H691 VLB 73  
VLB H692 2H69 H 0 0 N N N 88.812 70.024 -10.679 5.374  1.676  -1.710 H692 VLB 74  
VLB H571 1H57 H 0 0 N N N 91.397 67.926 -10.103 7.041  0.558  -1.209 H571 VLB 75  
VLB H572 2H57 H 0 0 N N N 90.646 67.073 -8.801  7.328  -0.234 0.405  H572 VLB 76  
VLB H581 1H58 H 0 0 N N N 90.211 66.067 -10.941 5.532  -1.175 -1.863 H581 VLB 77  
VLB H582 2H58 H 0 0 N N N 88.750 66.473 -10.070 6.300  -2.116 -0.572 H582 VLB 78  
VLB H61  H61  H 0 1 N N N 87.281 65.473 -10.740 6.578  -2.366 1.756  H61  VLB 79  
VLB H62  H62  H 0 1 N N N 85.111 64.816 -11.780 6.064  -3.077 4.057  H62  VLB 80  
VLB H63  H63  H 0 1 N N N 84.418 65.869 -13.922 3.843  -2.809 5.004  H63  VLB 81  
VLB H64  H64  H 0 1 N N N 85.848 67.615 -15.009 2.005  -1.764 3.721  H64  VLB 82  
VLB H66  H66  H 0 1 N N N 87.894 69.294 -13.992 1.654  -0.463 1.212  H66  VLB 83  
VLB H761 1H76 H 0 0 N N N 93.530 66.363 -14.842 3.215  -4.228 -3.638 H761 VLB 84  
VLB H762 2H76 H 0 0 N N N 91.789 66.390 -15.460 2.609  -2.895 -4.651 H762 VLB 85  
VLB H763 3H76 H 0 0 N N N 92.808 67.635 -15.971 4.297  -2.887 -4.085 H763 VLB 86  
VLB H14  H14  H 0 1 N N N 88.268 70.738 -12.552 0.224  1.157  -1.876 H14  VLB 87  
VLB H19  H19  H 0 1 N N N 86.416 71.649 -14.254 -1.736 1.875  -0.304 H19  VLB 88  
VLB H111 1H11 H 0 0 N N N 87.634 72.837 -11.180 -3.603 0.889  -3.422 H111 VLB 89  
VLB H112 2H11 H 0 0 N N N 86.969 74.347 -11.334 -1.903 0.338  -3.585 H112 VLB 90  
VLB H101 1H10 H 0 0 N N N 85.490 71.655 -11.667 -2.493 2.983  -3.779 H101 VLB 91  
VLB H102 2H10 H 0 0 N N N 84.837 73.070 -11.101 -1.026 2.455  -2.896 H102 VLB 92  
VLB H81  1H8  H 0 1 N N N 84.204 71.120 -13.630 -4.532 2.460  -2.554 H81  VLB 93  
VLB H82  2H8  H 0 1 N N N 83.106 72.192 -12.986 -4.062 4.171  -2.640 H82  VLB 94  
VLB H7   H7   H 0 1 N N N 82.597 72.590 -15.285 -5.664 4.315  -0.816 H7   VLB 95  
VLB H6   H6   H 0 1 N N N 84.291 73.474 -16.826 -5.275 3.158  1.199  H6   VLB 96  
VLB H201 1H20 H 0 0 N N N 87.710 72.873 -16.811 -1.915 1.560  1.775  H201 VLB 97  
VLB H202 2H20 H 0 0 N N N 87.215 71.489 -15.964 -2.208 3.271  1.383  H202 VLB 98  
VLB H211 1H21 H 0 0 N N N 86.516 71.293 -18.391 -3.996 1.513  3.124  H211 VLB 99  
VLB H212 2H21 H 0 0 N N N 84.995 71.427 -17.363 -2.879 2.766  3.716  H212 VLB 100 
VLB H213 3H21 H 0 0 N N N 85.490 72.811 -18.210 -4.289 3.225  2.731  H213 VLB 101 
VLB H4   H4   H 0 1 N N N 87.473 74.558 -16.220 -3.461 -0.105 1.254  H4   VLB 102 
VLB H301 1H30 H 0 0 N N N 86.128 75.546 -19.946 -7.611 -0.293 3.318  H301 VLB 103 
VLB H302 2H30 H 0 0 N N N 84.815 74.698 -19.033 -6.432 -0.531 4.630  H302 VLB 104 
VLB H303 3H30 H 0 0 N N N 84.911 76.418 -18.928 -6.713 1.098  3.970  H303 VLB 105 
VLB H261 1H26 H 0 0 N N N 87.606 79.427 -17.116 -5.486 -4.142 1.474  H261 VLB 106 
VLB H262 2H26 H 0 0 N N N 87.259 79.658 -15.332 -6.871 -3.031 1.598  H262 VLB 107 
VLB H263 3H26 H 0 0 N N N 88.702 78.857 -15.763 -6.495 -3.815 0.045  H263 VLB 108 
VLB H27  H27  H 0 1 N N N 85.572 76.032 -13.018 -6.282 1.214  -0.538 H27  VLB 109 
VLB H2   H2   H 0 1 N N N 88.034 75.454 -12.912 -4.055 -0.918 -2.262 H2   VLB 110 
VLB H221 1H22 H 0 0 N N N 90.819 75.236 -15.061 -2.847 -3.729 -0.721 H221 VLB 111 
VLB H222 2H22 H 0 0 N N N 89.638 76.517 -14.408 -4.428 -3.039 -1.160 H222 VLB 112 
VLB H223 3H22 H 0 0 N N N 90.265 75.434 -13.295 -3.044 -2.869 -2.267 H223 VLB 113 
VLB H17  H17  H 0 1 N N N 91.312 73.361 -15.451 -0.816 -3.374 -0.036 H17  VLB 114 
VLB H331 1H33 H 0 0 N N N 93.373 70.937 -16.590 0.477  -4.461 -0.634 H331 VLB 115 
VLB H332 2H33 H 0 0 N N N 91.546 70.901 -16.840 1.924  -4.756 0.358  H332 VLB 116 
VLB H333 3H33 H 0 0 N N N 92.250 72.394 -16.466 0.570  -3.808 1.019  H333 VLB 117 
# 
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 
VLB C71 C70  SING N N 1   
VLB C71 H711 SING N N 2   
VLB C71 H712 SING N N 3   
VLB C71 H713 SING N N 4   
VLB C70 C54  SING N N 5   
VLB C70 H701 SING N N 6   
VLB C70 H702 SING N N 7   
VLB C54 O72  SING N N 8   
VLB C54 C55  SING N N 9   
VLB C54 C53  SING N N 10  
VLB O72 H72  SING N N 11  
VLB C55 N56  SING N N 12  
VLB C55 H551 SING N N 13  
VLB C55 H552 SING N N 14  
VLB C53 C52  SING N N 15  
VLB C53 H531 SING N N 16  
VLB C53 H532 SING N N 17  
VLB C52 C51  SING N N 18  
VLB C52 C69  SING N N 19  
VLB C52 H52  SING N N 20  
VLB C51 C68  SING N N 21  
VLB C51 H511 SING N N 22  
VLB C51 H512 SING N N 23  
VLB C69 N56  SING N N 24  
VLB C69 H691 SING N N 25  
VLB C69 H692 SING N N 26  
VLB N56 C57  SING N N 27  
VLB C57 C58  SING N N 28  
VLB C57 H571 SING N N 29  
VLB C57 H572 SING N N 30  
VLB C58 C59  SING N N 31  
VLB C58 H581 SING N N 32  
VLB C58 H582 SING N N 33  
VLB C59 C60  SING Y N 34  
VLB C59 C67  DOUB Y N 35  
VLB C60 C61  DOUB Y N 36  
VLB C60 C65  SING Y N 37  
VLB C61 C62  SING Y N 38  
VLB C61 H61  SING N N 39  
VLB C62 C63  DOUB Y N 40  
VLB C62 H62  SING N N 41  
VLB C63 C64  SING Y N 42  
VLB C63 H63  SING N N 43  
VLB C64 C65  DOUB Y N 44  
VLB C64 H64  SING N N 45  
VLB C65 N66  SING Y N 46  
VLB N66 C67  SING Y N 47  
VLB N66 H66  SING N N 48  
VLB C67 C68  SING N N 49  
VLB C68 C73  SING N N 50  
VLB C68 C15  SING N N 51  
VLB C73 O74  DOUB N N 52  
VLB C73 O75  SING N N 53  
VLB O75 C76  SING N N 54  
VLB C76 H761 SING N N 55  
VLB C76 H762 SING N N 56  
VLB C76 H763 SING N N 57  
VLB C15 C14  DOUB Y N 58  
VLB C15 C16  SING Y N 59  
VLB C14 C13  SING Y N 60  
VLB C14 H14  SING N N 61  
VLB C13 C12  SING N N 62  
VLB C13 C18  DOUB Y N 63  
VLB C12 C19  SING N N 64  
VLB C12 C11  SING N N 65  
VLB C12 C2   SING N N 66  
VLB C19 N9   SING N N 67  
VLB C19 C5   SING N N 68  
VLB C19 H19  SING N N 69  
VLB C11 C10  SING N N 70  
VLB C11 H111 SING N N 71  
VLB C11 H112 SING N N 72  
VLB C10 N9   SING N N 73  
VLB C10 H101 SING N N 74  
VLB C10 H102 SING N N 75  
VLB N9  C8   SING N N 76  
VLB C8  C7   SING N N 77  
VLB C8  H81  SING N N 78  
VLB C8  H82  SING N N 79  
VLB C7  C6   DOUB N N 80  
VLB C7  H7   SING N N 81  
VLB C6  C5   SING N N 82  
VLB C6  H6   SING N N 83  
VLB C5  C20  SING N N 84  
VLB C5  C4   SING N N 85  
VLB C20 C21  SING N N 86  
VLB C20 H201 SING N N 87  
VLB C20 H202 SING N N 88  
VLB C21 H211 SING N N 89  
VLB C21 H212 SING N N 90  
VLB C21 H213 SING N N 91  
VLB C4  O28  SING N N 92  
VLB C4  C3   SING N N 93  
VLB C4  H4   SING N N 94  
VLB O28 C29  SING N N 95  
VLB C29 C30  SING N N 96  
VLB C29 O31  DOUB N N 97  
VLB C30 H301 SING N N 98  
VLB C30 H302 SING N N 99  
VLB C30 H303 SING N N 100 
VLB C3  C23  SING N N 101 
VLB C3  O27  SING N N 102 
VLB C3  C2   SING N N 103 
VLB C23 O24  DOUB N N 104 
VLB C23 O25  SING N N 105 
VLB O25 C26  SING N N 106 
VLB C26 H261 SING N N 107 
VLB C26 H262 SING N N 108 
VLB C26 H263 SING N N 109 
VLB O27 H27  SING N N 110 
VLB C2  N1   SING N N 111 
VLB C2  H2   SING N N 112 
VLB N1  C22  SING N N 113 
VLB N1  C18  SING N N 114 
VLB C22 H221 SING N N 115 
VLB C22 H222 SING N N 116 
VLB C22 H223 SING N N 117 
VLB C18 C17  SING Y N 118 
VLB C17 C16  DOUB Y N 119 
VLB C17 H17  SING N N 120 
VLB C16 O32  SING N N 121 
VLB O32 C33  SING N N 122 
VLB C33 H331 SING N N 123 
VLB C33 H332 SING N N 124 
VLB C33 H333 SING N N 125 
# 
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 
VLB SMILES           ACDLabs              10.04 O=C(OC)C4(c2c(c1ccccc1n2)CCN3CC(O)(CC)CC(C3)C4)c5c(OC)cc6c(c5)C89C(N6C)C(O)(C(=O)OC)C(OC(=O)C)C7(C=CCN(C78)CC9)CC 
VLB InChI            InChI                1.02b 
;InChI=1/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1
;
VLB InChIKey         InChI                1.02b JXLYSJRDGCGARV-CFWMRBGOBT 
VLB 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@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 
VLB 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](O)([CH](OC(C)=O)[C]8(CC)C=CCN9CC[C]67[CH]89)C(=O)OC)C1 
VLB 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=CC9)([C@H]([C@@]7(C(=O)OC)O)OC(=O)C)CC)C)C(=O)OC)O 
VLB SMILES           "OpenEye OEToolkits" 1.5.0 CCC1(CC2CC(c3c(c4ccccc4[nH]3)CCN(C2)C1)(c5cc6c(cc5OC)N(C7C68CCN9C8C(C=CC9)(C(C7(C(=O)OC)O)OC(=O)C)CC)C)C(=O)OC)O 
# 
_pdbx_chem_comp_identifier.comp_id           VLB 
_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        "(2alpha,2'beta,3alpha,5beta,19beta)-vincaleukoblastine" 
# 
