data_7AK
# 
_chem_comp.id                                    7AK 
_chem_comp.name                                  "(+)-Discodermolide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H55 N O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-09-23 
_chem_comp.pdbx_modified_date                    2017-02-24 
_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                        593.792 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7AK 
_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        5LXT 
_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 
7AK C4   C1  C 0 1 N N R -0.539 65.617 25.964 -7.193 0.983  0.802  C4   7AK 1  
7AK C14  C2  C 0 1 N N N 0.452  60.348 25.627 1.405  -2.290 1.758  C14  7AK 2  
7AK C5   C3  C 0 1 N N S -0.186 65.019 24.613 -6.228 0.569  -0.313 C5   7AK 3  
7AK C6   C4  C 0 1 N N N -1.176 63.932 24.245 -5.997 -0.942 -0.255 C6   7AK 4  
7AK C11  C5  C 0 1 N N S -0.100 58.852 22.373 -1.751 -2.564 0.441  C11  7AK 5  
7AK C7   C6  C 0 1 N N S -0.773 63.155 23.005 -5.134 -1.372 -1.442 C7   7AK 6  
7AK C8   C7  C 0 1 N N N -1.824 62.112 22.759 -4.804 -2.838 -1.319 C8   7AK 7  
7AK C9   C8  C 0 1 N N N -1.610 60.883 22.302 -3.566 -3.216 -1.117 C9   7AK 8  
7AK C10  C9  C 0 1 N N S -0.267 60.309 21.931 -2.500 -2.188 -0.839 C10  7AK 9  
7AK C12  C10 C 0 1 N N S -0.170 58.602 23.877 -0.669 -1.520 0.725  C12  7AK 10 
7AK C13  C11 C 0 1 N N N 0.770  59.495 24.645 0.148  -1.954 1.914  C13  7AK 11 
7AK C3   C12 C 0 1 N N S 0.517  66.646 26.305 -7.381 2.503  0.772  C3   7AK 12 
7AK C26  C13 C 0 1 N N N -1.908 66.263 25.986 -8.544 0.297  0.589  C26  7AK 13 
7AK O3   O1  O 0 1 N N N 0.481  67.680 25.331 -7.917 2.894  -0.493 O3   7AK 14 
7AK C2   C14 C 0 1 N N R 1.924  66.086 26.380 -6.021 3.178  0.985  C2   7AK 15 
7AK C25  C15 C 0 1 N N N 2.077  65.376 27.705 -5.524 2.901  2.405  C25  7AK 16 
7AK C1   C16 C 0 1 N N N 2.226  65.131 25.266 -5.042 2.605  -0.017 C1   7AK 17 
7AK O1   O2  O 0 1 N N N 3.361  64.875 24.956 -4.353 3.329  -0.696 O1   7AK 18 
7AK O5   O3  O 0 1 N N N 1.142  64.498 24.534 -4.962 1.263  -0.131 O5   7AK 19 
7AK O7   O4  O 0 1 N N N -0.741 64.075 21.928 -5.850 -1.146 -2.658 O7   7AK 20 
7AK C27  C17 C 0 1 N N N -0.139 60.363 20.421 -1.518 -2.142 -2.010 C27  7AK 21 
7AK O11  O5  O 0 1 N N N -1.074 58.054 21.706 -2.669 -2.607 1.536  O11  7AK 22 
7AK C28  C18 C 0 1 N N N 0.261  57.182 24.147 -1.327 -0.172 1.022  C28  7AK 23 
7AK C29  C19 C 0 1 N N N 1.587  61.109 26.209 2.203  -2.789 2.934  C29  7AK 24 
7AK C15  C20 C 0 1 N N N -0.952 60.586 26.140 2.053  -2.176 0.402  C15  7AK 25 
7AK C16  C21 C 0 1 N N S -1.136 60.581 27.644 2.780  -0.834 0.295  C16  7AK 26 
7AK C30  C22 C 0 1 N N N -0.871 59.192 28.168 1.761  0.305  0.353  C30  7AK 27 
7AK C17  C23 C 0 1 N N R -2.547 61.019 28.048 3.542  -0.771 -1.030 C17  7AK 28 
7AK O17  O6  O 0 1 N N N -2.778 60.709 29.420 2.618  -0.878 -2.115 O17  7AK 29 
7AK C18  C24 C 0 1 N N S -2.850 62.493 27.777 4.288  0.561  -1.126 C18  7AK 30 
7AK C31  C25 C 0 1 N N N -2.145 63.396 28.767 4.941  0.682  -2.505 C31  7AK 31 
7AK C19  C26 C 0 1 N N S -4.344 62.848 27.759 5.369  0.619  -0.044 C19  7AK 32 
7AK O19  O7  O 0 1 N N N -4.496 64.165 27.241 6.373  -0.396 -0.308 O19  7AK 33 
7AK C33  C27 C 0 1 N N N -5.091 65.209 28.047 6.300  -1.530 0.414  C33  7AK 34 
7AK O33  O8  O 0 1 N N N -5.438 64.997 29.185 5.447  -1.650 1.271  O33  7AK 35 
7AK N33  N1  N 0 1 N N N -5.245 66.408 27.509 7.172  -2.531 0.186  N33  7AK 36 
7AK C20  C28 C 0 1 N N S -5.203 61.940 26.886 6.026  2.001  -0.054 C20  7AK 37 
7AK C32  C29 C 0 1 N N N -6.635 62.430 26.870 4.968  3.071  0.224  C32  7AK 38 
7AK C21  C30 C 0 1 N N N -4.718 61.920 25.464 7.090  2.059  1.012  C21  7AK 39 
7AK C22  C31 C 0 1 N N N -4.449 60.820 24.772 8.328  2.420  0.696  C22  7AK 40 
7AK C23  C32 C 0 1 N N N -4.573 59.469 25.275 8.631  2.895  -0.664 C23  7AK 41 
7AK C24  C33 C 0 1 N N N -4.273 58.464 24.492 9.847  3.344  -0.955 C24  7AK 42 
7AK H4   H1  H 0 1 N N N -0.512 64.819 26.720 -6.783 0.686  1.767  H4   7AK 43 
7AK H5   H2  H 0 1 N N N -0.288 65.820 23.866 -6.654 0.835  -1.281 H5   7AK 44 
7AK H62  H3  H 0 1 N N N -2.156 64.398 24.063 -5.489 -1.196 0.675  H62  7AK 45 
7AK H61  H4  H 0 1 N N N -1.254 63.230 25.088 -6.957 -1.458 -0.297 H61  7AK 46 
7AK H11  H5  H 0 1 N N N 0.897  58.528 22.039 -1.288 -3.543 0.317  H11  7AK 47 
7AK H7   H6  H 0 1 N N N 0.207  62.680 23.160 -4.212 -0.792 -1.450 H7   7AK 48 
7AK H8   H7  H 0 1 N N N -2.847 62.385 22.973 -5.589 -3.576 -1.397 H8   7AK 49 
7AK H9   H8  H 0 1 N N N -2.471 60.241 22.187 -3.310 -4.264 -1.151 H9   7AK 50 
7AK H10  H9  H 0 1 N N N 0.529  60.917 22.386 -2.964 -1.209 -0.714 H10  7AK 51 
7AK H12  H10 H 0 1 N N N -1.201 58.753 24.229 -0.021 -1.424 -0.146 H12  7AK 52 
7AK H1   H11 H 0 1 N N N 1.814  59.441 24.374 -0.302 -1.989 2.895  H1   7AK 53 
7AK H3   H12 H 0 1 N N N 0.270  67.070 27.289 -8.065 2.801  1.567  H3   7AK 54 
7AK H262 H13 H 0 0 N N N -2.103 66.675 26.987 -8.953 0.593  -0.377 H262 7AK 55 
7AK H261 H14 H 0 0 N N N -1.943 67.073 25.243 -8.410 -0.785 0.609  H261 7AK 56 
7AK H263 H15 H 0 0 N N N -2.673 65.510 25.744 -9.231 0.593  1.381  H263 7AK 57 
7AK HO3  H16 H 0 1 N N N 1.141  68.332 25.536 -8.062 3.846  -0.582 HO3  7AK 58 
7AK H2   H17 H 0 1 N N N 2.639  66.921 26.340 -6.116 4.253  0.832  H2   7AK 59 
7AK H252 H18 H 0 0 N N N 1.856  66.076 28.524 -5.421 1.826  2.551  H252 7AK 60 
7AK H251 H19 H 0 0 N N N 1.378  64.527 27.749 -4.557 3.382  2.553  H251 7AK 61 
7AK H253 H20 H 0 0 N N N 3.108  65.007 27.806 -6.241 3.298  3.124  H253 7AK 62 
7AK HO7  H21 H 0 1 N N N -0.074 64.731 22.091 -6.644 -1.689 -2.754 HO7  7AK 63 
7AK H272 H22 H 0 0 N N N 0.835  59.949 20.120 -1.054 -3.121 -2.135 H272 7AK 64 
7AK H273 H23 H 0 0 N N N -0.946 59.772 19.963 -2.051 -1.873 -2.922 H273 7AK 65 
7AK H271 H24 H 0 0 N N N -0.213 61.407 20.084 -0.747 -1.398 -1.808 H271 7AK 66 
7AK HO11 H25 H 0 0 N N N -0.979 57.148 21.974 -3.119 -1.768 1.705  HO11 7AK 67 
7AK H282 H26 H 0 0 N N N 0.217  56.984 25.228 -0.556 0.589  1.146  H282 7AK 68 
7AK H281 H27 H 0 0 N N N -0.410 56.489 23.620 -1.981 0.104  0.195  H281 7AK 69 
7AK H283 H28 H 0 0 N N N 1.291  57.038 23.790 -1.913 -0.248 1.939  H283 7AK 70 
7AK H293 H29 H 0 0 N N N 1.215  61.775 27.001 2.680  -1.946 3.434  H293 7AK 71 
7AK H291 H30 H 0 0 N N N 2.319  60.407 26.634 1.540  -3.299 3.633  H291 7AK 72 
7AK H292 H31 H 0 0 N N N 2.068  61.709 25.422 2.967  -3.484 2.586  H292 7AK 73 
7AK H152 H32 H 0 0 N N N -1.282 61.567 25.767 2.767  -2.988 0.271  H152 7AK 74 
7AK H151 H33 H 0 0 N N N -1.597 59.799 25.722 1.288  -2.236 -0.372 H151 7AK 75 
7AK H16  H34 H 0 1 N N N -0.411 61.276 28.093 3.483  -0.735 1.123  H16  7AK 76 
7AK H302 H35 H 0 0 N N N -1.003 59.180 29.260 1.009  0.160  -0.423 H302 7AK 77 
7AK H303 H36 H 0 0 N N N -1.576 58.485 27.706 1.278  0.312  1.330  H303 7AK 78 
7AK H301 H37 H 0 0 N N N 0.159  58.897 27.920 2.269  1.256  0.193  H301 7AK 79 
7AK H17  H38 H 0 1 N N N -3.250 60.431 27.440 4.256  -1.592 -1.079 H17  7AK 80 
7AK HO17 H39 H 0 0 N N N -3.654 60.983 29.664 1.952  -0.178 -2.135 HO17 7AK 81 
7AK H18  H40 H 0 1 N N N -2.451 62.727 26.779 3.586  1.383  -0.984 H18  7AK 82 
7AK H313 H41 H 0 0 N N N -1.073 63.151 28.789 5.579  -0.184 -2.682 H313 7AK 83 
7AK H311 H42 H 0 0 N N N -2.275 64.445 28.463 4.166  0.725  -3.271 H311 7AK 84 
7AK H312 H43 H 0 0 N N N -2.575 63.248 29.769 5.541  1.591  -2.545 H312 7AK 85 
7AK H19  H44 H 0 1 N N N -4.724 62.804 28.790 4.916  0.439  0.931  H19  7AK 86 
7AK H332 H45 H 0 0 N N N -5.651 67.148 28.045 7.853  -2.435 -0.498 H332 7AK 87 
7AK H331 H46 H 0 0 N N N -4.955 66.574 26.567 7.120  -3.348 0.706  H331 7AK 88 
7AK H20  H47 H 0 1 N N N -5.175 60.919 27.294 6.478  2.182  -1.029 H20  7AK 89 
7AK H333 H48 H 0 0 N N N -7.025 62.458 27.898 5.436  4.055  0.218  H333 7AK 90 
7AK H322 H49 H 0 0 N N N -6.672 63.440 26.436 4.198  3.029  -0.547 H322 7AK 91 
7AK H321 H50 H 0 0 N N N -7.249 61.748 26.263 4.515  2.890  1.199  H321 7AK 92 
7AK H21  H51 H 0 1 N N N -4.578 62.870 24.969 6.845  1.806  2.033  H21  7AK 93 
7AK H22  H52 H 0 1 N N N -4.111 60.943 23.754 9.113  2.365  1.436  H22  7AK 94 
7AK H23  H53 H 0 1 N N N -4.910 59.292 26.286 7.865  2.878  -1.425 H23  7AK 95 
7AK H242 H54 H 0 0 N N N -4.361 57.451 24.856 10.613 3.361  -0.194 H242 7AK 96 
7AK H241 H55 H 0 0 N N N -3.937 58.648 23.482 10.070 3.692  -1.952 H241 7AK 97 
# 
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 
7AK C27 C10  SING N N 1  
7AK O11 C11  SING N N 2  
7AK O7  C7   SING N N 3  
7AK C10 C9   SING N N 4  
7AK C10 C11  SING N N 5  
7AK C9  C8   DOUB N Z 6  
7AK C11 C12  SING N N 7  
7AK C8  C7   SING N N 8  
7AK C7  C6   SING N N 9  
7AK C12 C28  SING N N 10 
7AK C12 C13  SING N N 11 
7AK C6  C5   SING N N 12 
7AK C24 C23  DOUB N N 13 
7AK O5  C5   SING N N 14 
7AK O5  C1   SING N N 15 
7AK C5  C4   SING N N 16 
7AK C13 C14  DOUB N Z 17 
7AK C22 C23  SING N N 18 
7AK C22 C21  DOUB N Z 19 
7AK O1  C1   DOUB N N 20 
7AK C1  C2   SING N N 21 
7AK O3  C3   SING N N 22 
7AK C21 C20  SING N N 23 
7AK C14 C15  SING N N 24 
7AK C14 C29  SING N N 25 
7AK C4  C26  SING N N 26 
7AK C4  C3   SING N N 27 
7AK C15 C16  SING N N 28 
7AK C3  C2   SING N N 29 
7AK C2  C25  SING N N 30 
7AK C32 C20  SING N N 31 
7AK C20 C19  SING N N 32 
7AK O19 C19  SING N N 33 
7AK O19 C33  SING N N 34 
7AK N33 C33  SING N N 35 
7AK C16 C17  SING N N 36 
7AK C16 C30  SING N N 37 
7AK C19 C18  SING N N 38 
7AK C18 C17  SING N N 39 
7AK C18 C31  SING N N 40 
7AK C33 O33  DOUB N N 41 
7AK C17 O17  SING N N 42 
7AK C4  H4   SING N N 43 
7AK C5  H5   SING N N 44 
7AK C6  H62  SING N N 45 
7AK C6  H61  SING N N 46 
7AK C11 H11  SING N N 47 
7AK C7  H7   SING N N 48 
7AK C8  H8   SING N N 49 
7AK C9  H9   SING N N 50 
7AK C10 H10  SING N N 51 
7AK C12 H12  SING N N 52 
7AK C13 H1   SING N N 53 
7AK C3  H3   SING N N 54 
7AK C26 H262 SING N N 55 
7AK C26 H261 SING N N 56 
7AK C26 H263 SING N N 57 
7AK O3  HO3  SING N N 58 
7AK C2  H2   SING N N 59 
7AK C25 H252 SING N N 60 
7AK C25 H251 SING N N 61 
7AK C25 H253 SING N N 62 
7AK O7  HO7  SING N N 63 
7AK C27 H272 SING N N 64 
7AK C27 H273 SING N N 65 
7AK C27 H271 SING N N 66 
7AK O11 HO11 SING N N 67 
7AK C28 H282 SING N N 68 
7AK C28 H281 SING N N 69 
7AK C28 H283 SING N N 70 
7AK C29 H293 SING N N 71 
7AK C29 H291 SING N N 72 
7AK C29 H292 SING N N 73 
7AK C15 H152 SING N N 74 
7AK C15 H151 SING N N 75 
7AK C16 H16  SING N N 76 
7AK C30 H302 SING N N 77 
7AK C30 H303 SING N N 78 
7AK C30 H301 SING N N 79 
7AK C17 H17  SING N N 80 
7AK O17 HO17 SING N N 81 
7AK C18 H18  SING N N 82 
7AK C31 H313 SING N N 83 
7AK C31 H311 SING N N 84 
7AK C31 H312 SING N N 85 
7AK C19 H19  SING N N 86 
7AK N33 H332 SING N N 87 
7AK N33 H331 SING N N 88 
7AK C20 H20  SING N N 89 
7AK C32 H333 SING N N 90 
7AK C32 H322 SING N N 91 
7AK C32 H321 SING N N 92 
7AK C21 H21  SING N N 93 
7AK C22 H22  SING N N 94 
7AK C23 H23  SING N N 95 
7AK C24 H242 SING N N 96 
7AK C24 H241 SING N N 97 
# 
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 
7AK InChI            InChI                1.03  
;InChI=1S/C33H55NO8/c1-10-11-12-20(4)31(42-33(34)40)24(8)29(37)22(6)16-18(2)15-21(5)28(36)19(3)13-14-26(35)17-27-23(7)30(38)25(9)32(39)41-27/h10-15,19-31,35-38H,1,16-17H2,2-9H3,(H2,34,40)/b12-11-,14-13-,18-15-/t19-,20-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30-,31-/m0/s1
;
7AK InChIKey         InChI                1.03  AADVCYNFEREWOS-OBRABYBLSA-N 
7AK SMILES_CANONICAL CACTVS               3.385 "C[C@@H](CC(\C)=C/[C@H](C)[C@@H](O)[C@@H](C)\C=C/[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C)[C@@H](O)[C@H](C)[C@@H](OC(N)=O)[C@@H](C)\C=C/C=C" 
7AK SMILES           CACTVS               3.385 "C[CH](CC(C)=C[CH](C)[CH](O)[CH](C)C=C[CH](O)C[CH]1OC(=O)[CH](C)[CH](O)[CH]1C)[CH](O)[CH](C)[CH](OC(N)=O)[CH](C)C=CC=C" 
7AK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "C[C@H]1[C@@H](OC(=O)[C@@H]([C@H]1O)C)C[C@@H](/C=C\[C@H](C)[C@@H]([C@@H](C)/C=C(/C)\C[C@H](C)[C@H]([C@H](C)[C@H]([C@@H](C)/C=C\C=C)OC(=O)N)O)O)O" 
7AK SMILES           "OpenEye OEToolkits" 2.0.5 "CC1C(OC(=O)C(C1O)C)CC(C=CC(C)C(C(C)C=C(C)CC(C)C(C(C)C(C(C)C=CC=C)OC(=O)N)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 
7AK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 
"[(3~{Z},5~{S},6~{S},7~{S},8~{R},9~{S},11~{Z},13~{S},14~{S},15~{S},16~{Z},18~{S})-19-[(2~{S},3~{R},4~{S},5~{R})-3,5-dimethyl-4-oxidanyl-6-oxidanylidene-oxan-2-yl]-5,7,9,11,13,15-hexamethyl-8,14,18-tris(oxidanyl)nonadeca-1,3,11,16-tetraen-6-yl] carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7AK "Create component" 2016-09-23 EBI  
7AK "Initial release"  2017-03-01 RCSB 
# 
