data_A1JMH
# 
_chem_comp.id                                    A1JMH 
_chem_comp.name                                  28-Homobrassinolide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H50 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-06 
_chem_comp.pdbx_modified_date                    2026-02-11 
_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                        494.704 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JMH 
_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        9S8Z 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1JMH C11 C1  C 0 1 N N S N N N 37.971 63.749 18.840 2.403  0.260  -0.465 C11 A1JMH 1  
A1JMH C14 C2  C 0 1 N N S N N N 40.770 64.851 19.241 -0.530 0.374  -0.435 C14 A1JMH 2  
A1JMH C9  C3  C 0 1 N N R N N N 36.397 63.599 18.947 3.680  -0.301 0.077  C9  A1JMH 3  
A1JMH C13 C4  C 0 1 N N N N N N 39.848 65.313 18.107 0.169  -0.454 -1.499 C13 A1JMH 4  
A1JMH C8  C5  C 0 1 N N N N N N 35.671 64.422 17.871 3.909  -1.752 -0.350 C8  A1JMH 5  
A1JMH C5  C6  C 0 1 N N N N N N 34.418 61.940 18.739 6.091  -0.116 0.788  C5  A1JMH 6  
A1JMH C1  C7  C 0 1 N N S N N N 38.890 63.274 20.013 1.664  1.210  0.490  C1  A1JMH 7  
A1JMH C12 C8  C 0 1 N N N N N N 38.374 65.196 18.499 1.519  -0.899 -0.934 C12 A1JMH 8  
A1JMH C19 C9  C 0 1 N N R N N N 42.269 64.641 18.872 -1.849 1.022  -0.881 C19 A1JMH 9  
A1JMH C3  C10 C 0 1 N N N N N N 36.579 61.326 19.911 4.792  1.957  0.247  C3  A1JMH 10 
A1JMH C6  C11 C 0 1 N N S N N N 33.843 62.738 17.582 6.342  -1.552 0.319  C6  A1JMH 11 
A1JMH C18 C12 C 0 1 N N N N N N 42.730 63.508 19.835 -1.961 2.298  -0.010 C18 A1JMH 12 
A1JMH C21 C13 C 0 1 N N N N N N 42.741 67.003 17.997 -2.880 -1.176 -1.465 C21 A1JMH 13 
A1JMH C20 C14 C 0 1 N N S N N N 43.217 65.857 18.887 -3.019 0.080  -0.601 C20 A1JMH 14 
A1JMH C10 C15 C 0 1 N N N N N N 35.936 64.142 20.306 3.442  -0.467 1.566  C10 A1JMH 15 
A1JMH C16 C16 C 0 1 N N S N N N 40.349 63.395 19.579 0.358  1.612  -0.195 C16 A1JMH 16 
A1JMH C17 C17 C 0 1 N N N N N N 41.472 62.936 20.515 -0.557 2.539  0.608  C17 A1JMH 17 
A1JMH C24 C18 C 0 1 N N S N N N 45.691 66.875 20.477 -5.553 -0.684 0.675  C24 A1JMH 18 
A1JMH C28 C19 C 0 1 N N N N N N 46.518 68.466 22.280 -5.601 -3.084 -0.020 C28 A1JMH 19 
A1JMH C29 C20 C 0 1 N N N N N N 46.725 69.145 19.895 -6.518 -2.408 2.204  C29 A1JMH 20 
A1JMH C27 C21 C 0 1 N N N N N N 46.716 67.965 20.855 -6.350 -1.989 0.742  C27 A1JMH 21 
A1JMH C25 C22 C 0 1 N N N N N N 45.814 65.660 21.402 -6.234 0.375  1.544  C25 A1JMH 22 
A1JMH C23 C23 C 0 1 N N R N N N 45.721 66.479 18.992 -5.496 -0.196 -0.774 C23 A1JMH 23 
A1JMH C26 C24 C 0 1 N N N N N N 44.676 65.509 22.395 -5.349 1.620  1.618  C26 A1JMH 24 
A1JMH O2  O1  O 0 1 N N N N N N 36.112 61.211 21.008 5.580  2.728  -0.249 O2  A1JMH 25 
A1JMH O3  O2  O 0 1 N N N N N N 34.384 62.226 16.362 6.818  -1.537 -1.029 O3  A1JMH 26 
A1JMH C22 C25 C 0 1 N N R N N N 44.663 65.465 18.540 -4.334 0.786  -0.936 C22 A1JMH 27 
A1JMH C15 C26 C 0 1 N N N N N N 40.665 65.790 20.453 -0.766 -0.433 0.839  C15 A1JMH 28 
A1JMH O5  O3  O 0 1 N N N N N N 44.769 65.270 17.131 -4.293 1.257  -2.285 O5  A1JMH 29 
A1JMH O4  O4  O 0 1 N N N N N N 33.665 64.974 16.668 5.347  -3.674 -0.193 O4  A1JMH 30 
A1JMH C4  C27 C 0 1 N N S N N N 35.935 62.113 18.796 4.946  0.472  -0.023 C4  A1JMH 31 
A1JMH O1  O5  O 0 1 N N N N N N 37.851 61.192 19.599 3.810  2.357  1.028  O1  A1JMH 32 
A1JMH C7  C28 C 0 1 N N R N N N 34.172 64.203 17.761 5.074  -2.391 0.403  C7  A1JMH 33 
A1JMH C2  C29 C 0 1 N N N N N N 38.639 61.886 20.580 2.466  2.510  0.597  C2  A1JMH 34 
A1JMH O6  O6  O 0 1 N N N N N N 47.011 65.972 18.653 -6.723 0.459  -1.105 O6  A1JMH 35 
A1JMH H16 H1  H 0 1 N N N N N N 38.264 63.143 17.970 2.669  0.842  -1.370 H16 A1JMH 36 
A1JMH H19 H2  H 0 1 N N N N N N 40.032 64.689 17.220 -0.432 -1.329 -1.751 H19 A1JMH 37 
A1JMH H20 H3  H 0 1 N N N N N N 40.072 66.363 17.870 0.327  0.148  -2.398 H20 A1JMH 38 
A1JMH H11 H4  H 0 1 N N N N N N 36.119 64.173 16.898 3.004  -2.331 -0.155 H11 A1JMH 39 
A1JMH H12 H5  H 0 1 N N N N N N 35.840 65.486 18.091 4.111  -1.773 -1.424 H12 A1JMH 40 
A1JMH H6  H6  H 0 1 N N N N N N 34.179 60.875 18.601 5.907  -0.078 1.854  H6  A1JMH 41 
A1JMH H5  H7  H 0 1 N N N N N N 33.976 62.296 19.681 6.999  0.477  0.589  H5  A1JMH 42 
A1JMH H1  H8  H 0 1 N N N N N N 38.741 63.989 20.836 1.439  0.809  1.470  H1  A1JMH 43 
A1JMH H17 H9  H 0 1 N N N N N N 37.756 65.546 17.659 2.053  -1.423 -1.736 H17 A1JMH 44 
A1JMH H18 H10 H 0 1 N N N N N N 38.191 65.831 19.379 1.365  -1.596 -0.119 H18 A1JMH 45 
A1JMH H29 H11 H 0 1 N N N N N N 42.293 64.225 17.854 -1.802 1.280  -1.935 H29 A1JMH 46 
A1JMH H7  H12 H 0 1 N N N N N N 32.749 62.620 17.583 7.110  -2.002 0.956  H7  A1JMH 47 
A1JMH H27 H13 H 0 1 N N N N N N 43.414 63.916 20.594 -2.250 3.148  -0.627 H27 A1JMH 48 
A1JMH H28 H14 H 0 1 N N N N N N 43.242 62.717 19.267 -2.695 2.145  0.782  H28 A1JMH 49 
A1JMH H33 H15 H 0 1 N N N N N N 43.459 67.834 18.053 -2.007 -1.743 -1.143 H33 A1JMH 50 
A1JMH H31 H16 H 0 1 N N N N N N 42.667 66.653 16.957 -3.773 -1.791 -1.357 H31 A1JMH 51 
A1JMH H32 H17 H 0 1 N N N N N N 41.754 67.347 18.339 -2.762 -0.887 -2.509 H32 A1JMH 52 
A1JMH H30 H18 H 0 1 N N N N N N 43.229 66.237 19.919 -3.015 -0.201 0.452  H30 A1JMH 53 
A1JMH H14 H19 H 0 1 N N N N N N 36.261 65.188 20.413 2.606  -1.148 1.727  H14 A1JMH 54 
A1JMH H15 H20 H 0 1 N N N N N N 34.839 64.091 20.368 4.338  -0.876 2.034  H15 A1JMH 55 
A1JMH H13 H21 H 0 1 N N N N N N 36.378 63.537 21.111 3.212  0.502  2.008  H13 A1JMH 56 
A1JMH H24 H22 H 0 1 N N N N N N 40.454 62.815 18.650 0.599  2.083  -1.154 H24 A1JMH 57 
A1JMH H25 H23 H 0 1 N N N N N N 41.342 63.352 21.525 -0.258 3.582  0.472  H25 A1JMH 58 
A1JMH H26 H24 H 0 1 N N N N N N 41.516 61.838 20.574 -0.547 2.286  1.668  H26 A1JMH 59 
A1JMH H38 H25 H 0 1 N N N N N N 44.697 67.308 20.663 -4.541 -0.857 1.040  H38 A1JMH 60 
A1JMH H45 H26 H 0 1 N N N N N N 47.268 69.239 22.505 -4.620 -3.233 0.430  H45 A1JMH 61 
A1JMH H46 H27 H 0 1 N N N N N N 45.509 68.893 22.382 -6.168 -4.013 0.028  H46 A1JMH 62 
A1JMH H47 H28 H 0 1 N N N N N N 46.634 67.628 22.983 -5.481 -2.785 -1.061 H47 A1JMH 63 
A1JMH H49 H29 H 0 1 N N N N N N 47.475 69.880 20.223 -5.542 -2.440 2.688  H49 A1JMH 64 
A1JMH H50 H30 H 0 1 N N N N N N 46.975 68.793 18.883 -7.155 -1.688 2.718  H50 A1JMH 65 
A1JMH H48 H31 H 0 1 N N N N N N 45.731 69.616 19.884 -6.977 -3.396 2.248  H48 A1JMH 66 
A1JMH H44 H32 H 0 1 N N N N N N 47.712 67.500 20.809 -7.331 -1.839 0.292  H44 A1JMH 67 
A1JMH H39 H33 H 0 1 N N N N N N 45.848 64.755 20.778 -7.197 0.640  1.106  H39 A1JMH 68 
A1JMH H40 H34 H 0 1 N N N N N N 46.753 65.752 21.967 -6.389 -0.022 2.547  H40 A1JMH 69 
A1JMH H36 H35 H 0 1 N N N N N N 45.550 67.399 18.413 -5.348 -1.047 -1.439 H36 A1JMH 70 
A1JMH H41 H36 H 0 1 N N N N N N 44.845 64.616 23.015 -4.301 1.320  1.639  H41 A1JMH 71 
A1JMH H42 H37 H 0 1 N N N N N N 44.631 66.399 23.039 -5.530 2.248  0.746  H42 A1JMH 72 
A1JMH H43 H38 H 0 1 N N N N N N 43.726 65.402 21.851 -5.584 2.180  2.524  H43 A1JMH 73 
A1JMH H8  H39 H 0 1 N N N N N N 34.032 62.717 15.629 6.998  -2.415 -1.392 H8  A1JMH 74 
A1JMH H34 H40 H 0 1 N N N N N N 44.878 64.513 19.048 -4.475 1.630  -0.261 H34 A1JMH 75 
A1JMH H22 H41 H 0 1 N N N N N N 41.335 65.437 21.250 -1.259 0.194  1.581  H22 A1JMH 76 
A1JMH H23 H42 H 0 1 N N N N N N 40.956 66.808 20.154 -1.396 -1.293 0.613  H23 A1JMH 77 
A1JMH H21 H43 H 0 1 N N N N N N 39.629 65.798 20.822 0.191  -0.777 1.233  H21 A1JMH 78 
A1JMH H35 H44 H 0 1 N N N N N N 45.661 65.027 16.911 -4.169 0.558  -2.941 H35 A1JMH 79 
A1JMH H10 H45 H 0 1 N N N N N N 33.881 65.890 16.799 6.058  -4.165 0.240  H10 A1JMH 80 
A1JMH H4  H46 H 0 1 N N N N N N 36.345 61.743 17.845 5.256  0.401  -1.085 H4  A1JMH 81 
A1JMH H9  H47 H 0 1 N N N N N N 33.706 64.548 18.696 4.816  -2.575 1.446  H9  A1JMH 82 
A1JMH H3  H48 H 0 1 N N N N N N 39.592 61.362 20.744 2.461  2.989  -0.386 H3  A1JMH 83 
A1JMH H2  H49 H 0 1 N N N N N N 38.090 61.955 21.531 1.943  3.172  1.292  H2  A1JMH 84 
A1JMH H37 H50 H 0 1 N N N N N N 47.677 66.591 18.928 -6.920 1.227  -0.552 H37 A1JMH 85 
# 
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 
A1JMH C1  C2  SING N N 1  
A1JMH C1  C11 SING N N 2  
A1JMH C1  C16 SING N N 3  
A1JMH C2  O1  SING N N 4  
A1JMH O1  C3  SING N N 5  
A1JMH C3  O2  DOUB N N 6  
A1JMH C3  C4  SING N N 7  
A1JMH C4  C5  SING N N 8  
A1JMH C4  C9  SING N N 9  
A1JMH C5  C6  SING N N 10 
A1JMH C6  O3  SING N N 11 
A1JMH C6  C7  SING N N 12 
A1JMH C7  O4  SING N N 13 
A1JMH C7  C8  SING N N 14 
A1JMH C8  C9  SING N N 15 
A1JMH C9  C10 SING N N 16 
A1JMH C9  C11 SING N N 17 
A1JMH C11 C12 SING N N 18 
A1JMH C12 C13 SING N N 19 
A1JMH C13 C14 SING N N 20 
A1JMH C14 C15 SING N N 21 
A1JMH C14 C16 SING N N 22 
A1JMH C14 C19 SING N N 23 
A1JMH C16 C17 SING N N 24 
A1JMH C17 C18 SING N N 25 
A1JMH C18 C19 SING N N 26 
A1JMH C19 C20 SING N N 27 
A1JMH C20 C21 SING N N 28 
A1JMH C20 C22 SING N N 29 
A1JMH C22 O5  SING N N 30 
A1JMH C22 C23 SING N N 31 
A1JMH C23 O6  SING N N 32 
A1JMH C23 C24 SING N N 33 
A1JMH C24 C25 SING N N 34 
A1JMH C24 C27 SING N N 35 
A1JMH C25 C26 SING N N 36 
A1JMH C27 C28 SING N N 37 
A1JMH C27 C29 SING N N 38 
A1JMH C11 H16 SING N N 39 
A1JMH C13 H19 SING N N 40 
A1JMH C13 H20 SING N N 41 
A1JMH C8  H11 SING N N 42 
A1JMH C8  H12 SING N N 43 
A1JMH C5  H6  SING N N 44 
A1JMH C5  H5  SING N N 45 
A1JMH C1  H1  SING N N 46 
A1JMH C12 H17 SING N N 47 
A1JMH C12 H18 SING N N 48 
A1JMH C19 H29 SING N N 49 
A1JMH C6  H7  SING N N 50 
A1JMH C18 H27 SING N N 51 
A1JMH C18 H28 SING N N 52 
A1JMH C21 H33 SING N N 53 
A1JMH C21 H31 SING N N 54 
A1JMH C21 H32 SING N N 55 
A1JMH C20 H30 SING N N 56 
A1JMH C10 H14 SING N N 57 
A1JMH C10 H15 SING N N 58 
A1JMH C10 H13 SING N N 59 
A1JMH C16 H24 SING N N 60 
A1JMH C17 H25 SING N N 61 
A1JMH C17 H26 SING N N 62 
A1JMH C24 H38 SING N N 63 
A1JMH C28 H45 SING N N 64 
A1JMH C28 H46 SING N N 65 
A1JMH C28 H47 SING N N 66 
A1JMH C29 H49 SING N N 67 
A1JMH C29 H50 SING N N 68 
A1JMH C29 H48 SING N N 69 
A1JMH C27 H44 SING N N 70 
A1JMH C25 H39 SING N N 71 
A1JMH C25 H40 SING N N 72 
A1JMH C23 H36 SING N N 73 
A1JMH C26 H41 SING N N 74 
A1JMH C26 H42 SING N N 75 
A1JMH C26 H43 SING N N 76 
A1JMH O3  H8  SING N N 77 
A1JMH C22 H34 SING N N 78 
A1JMH C15 H22 SING N N 79 
A1JMH C15 H23 SING N N 80 
A1JMH C15 H21 SING N N 81 
A1JMH O5  H35 SING N N 82 
A1JMH O4  H10 SING N N 83 
A1JMH C4  H4  SING N N 84 
A1JMH C7  H9  SING N N 85 
A1JMH C2  H3  SING N N 86 
A1JMH C2  H2  SING N N 87 
A1JMH O6  H37 SING N N 88 
# 
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 
A1JMH InChI            InChI                1.06  "InChI=1S/C29H50O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-33H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25+,26+,28+,29+/m0/s1" 
A1JMH InChIKey         InChI                1.06  HJIKODJJEORHMZ-NNPZUXBVSA-N                                                                                                                                                                                            
A1JMH SMILES_CANONICAL CACTVS               3.385 "CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C"                                                                                                 
A1JMH SMILES           CACTVS               3.385 "CC[CH](C(C)C)[CH](O)[CH](O)[CH](C)[CH]1CC[CH]2[CH]3COC(=O)[CH]4C[CH](O)[CH](O)C[C]4(C)[CH]3CC[C]12C"                                                                                                                  
A1JMH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H]([C@H]([C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)O)O)C(C)C"                                                                                             
A1JMH SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(C(C)C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O"                                                                                                                                                     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JMH "Create component" 2025-08-06 PDBE 
A1JMH "Initial release"  2025-09-10 RCSB 
# 
