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                    2025-09-05 
_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 C10  C1  C 0 1 N N N N N N 41.243 62.489 20.314 -0.286 -2.250 0.706  C10  A1JMH 1  
A1JMH C12  C2  C 0 1 N N S N N N 41.028 64.474 19.278 -0.269 -0.025 -0.150 C12  A1JMH 2  
A1JMH C14  C3  C 0 1 N N N N N N 38.879 65.119 18.856 1.689  1.003  -1.285 C14  A1JMH 3  
A1JMH C15  C4  C 0 1 N N S N N N 38.130 63.844 18.959 2.584  -0.080 -0.693 C15  A1JMH 4  
A1JMH C16  C5  C 0 1 N N S N N N 38.916 62.988 19.872 1.795  -1.363 -0.597 C16  A1JMH 5  
A1JMH C19  C6  C 0 1 N N N N N N 36.170 61.445 19.976 4.732  -1.895 0.354  C19  A1JMH 6  
A1JMH C21  C7  C 0 1 N N R N N N 35.899 62.883 20.174 4.967  -0.490 -0.032 C21  A1JMH 7  
A1JMH C22  C8  C 0 1 N N R N N N 36.587 63.886 19.225 3.999  -0.066 -1.170 C22  A1JMH 8  
A1JMH C23  C9  C 0 1 N N N N N N 36.052 63.682 17.794 4.425  1.350  -1.598 C23  A1JMH 9  
A1JMH C01  C10 C 0 1 N N N N N N 44.741 65.191 22.305 -5.072 -2.248 0.830  C01  A1JMH 10 
A1JMH C02  C11 C 0 1 N N N N N N 45.975 65.777 21.625 -6.121 -1.435 0.068  C02  A1JMH 11 
A1JMH C03  C12 C 0 1 N N S N N N 45.717 66.997 20.715 -5.490 -0.138 -0.441 C03  A1JMH 12 
A1JMH C04  C13 C 0 1 N N R N N N 45.750 66.595 19.207 -5.132 0.757  0.748  C04  A1JMH 13 
A1JMH C05  C14 C 0 1 N N R N N N 44.634 65.562 18.797 -3.806 0.293  1.354  C05  A1JMH 14 
A1JMH C06  C15 C 0 1 N N S N N N 43.158 65.889 19.236 -2.692 0.436  0.314  C06  A1JMH 15 
A1JMH C07  C16 C 0 1 N N N N N N 43.032 67.390 18.800 -2.580 1.901  -0.114 C07  A1JMH 16 
A1JMH C08  C17 C 0 1 N N R N N N 42.487 64.424 19.015 -1.367 -0.019 0.922  C08  A1JMH 17 
A1JMH C09  C18 C 0 1 N N N N N N 42.623 63.102 19.884 -1.462 -1.495 1.391  C09  A1JMH 18 
A1JMH C11  C19 C 0 1 N N S N N N 40.378 63.098 19.278 0.689  -1.110 0.403  C11  A1JMH 19 
A1JMH C13  C20 C 0 1 N N N N N N 40.295 65.368 18.407 0.490  1.265  -0.351 C13  A1JMH 20 
A1JMH C17  C21 C 0 1 N N N N N N 38.427 61.555 19.642 2.542  -2.652 -0.300 C17  A1JMH 21 
A1JMH C24  C22 C 0 1 N N R N N N 34.566 63.893 17.662 4.535  2.338  -0.451 C24  A1JMH 22 
A1JMH C25  C23 C 0 1 N N S N N N 33.845 62.843 18.523 5.446  1.820  0.664  C25  A1JMH 23 
A1JMH C26  C24 C 0 1 N N N N N N 34.373 62.861 19.983 4.891  0.472  1.143  C26  A1JMH 24 
A1JMH C29  C25 C 0 1 N N N N N N 36.158 65.181 19.905 4.167  -1.008 -2.378 C29  A1JMH 25 
A1JMH C30  C26 C 0 1 N N N N N N 40.945 65.239 20.604 -0.920 -0.458 -1.465 C30  A1JMH 26 
A1JMH C33  C27 C 0 1 N N N N N N 46.695 68.179 21.003 -6.484 0.592  -1.347 C33  A1JMH 27 
A1JMH C34  C28 C 0 1 N N N N N N 46.434 68.808 22.369 -5.807 1.818  -1.964 C34  A1JMH 28 
A1JMH C35  C29 C 0 1 N N N N N N 46.674 69.245 19.902 -6.946 -0.350 -2.461 C35  A1JMH 29 
A1JMH O18  O1  O 0 1 N N N N N N 37.389 61.050 20.433 3.593  -2.492 0.646  O18  A1JMH 30 
A1JMH O20  O2  O 0 1 N N N N N N 35.417 60.650 19.460 5.732  -2.604 0.414  O20  A1JMH 31 
A1JMH O27  O3  O 0 1 N N N N N N 34.121 61.619 17.893 5.445  2.747  1.749  O27  A1JMH 32 
A1JMH O28  O4  O 0 1 N N N N N N 34.164 63.852 16.324 3.272  2.675  0.114  O28  A1JMH 33 
A1JMH O31  O5  O 0 1 N N N N N N 44.742 65.276 17.438 -3.498 1.094  2.496  O31  A1JMH 34 
A1JMH O32  O6  O 0 1 N N N N N N 46.973 66.023 18.856 -6.162 0.672  1.735  O32  A1JMH 35 
A1JMH H101 H1  H 0 0 N N N N N N 41.245 61.391 20.255 0.162  -2.959 1.408  H101 A1JMH 36 
A1JMH H102 H2  H 0 0 N N N N N N 40.952 62.801 21.328 -0.610 -2.765 -0.191 H102 A1JMH 37 
A1JMH H141 H3  H 0 0 N N N N N N 38.840 65.538 19.872 2.231  1.917  -1.467 H141 A1JMH 38 
A1JMH H142 H4  H 0 0 N N N N N N 38.269 65.737 18.181 1.322  0.645  -2.254 H142 A1JMH 39 
A1JMH H151 H5  H 0 0 N N N N N N 38.224 63.374 17.969 2.645  0.221  0.325  H151 A1JMH 40 
A1JMH H161 H6  H 0 0 N N N N N N 38.869 63.297 20.927 1.344  -1.496 -1.584 H161 A1JMH 41 
A1JMH H211 H7  H 0 0 N N N N N N 36.125 63.164 21.213 5.996  -0.423 -0.442 H211 A1JMH 42 
A1JMH H231 H8  H 0 0 N N N N N N 36.285 62.654 17.480 5.412  1.272  -2.089 H231 A1JMH 43 
A1JMH H232 H9  H 0 0 N N N N N N 36.563 64.393 17.128 3.733  1.727  -2.358 H232 A1JMH 44 
A1JMH H011 H10 H 0 0 N N N N N N 45.037 64.332 22.925 -5.373 -3.295 0.856  H011 A1JMH 45 
A1JMH H012 H11 H 0 0 N N N N N N 44.273 65.958 22.940 -4.109 -2.159 0.328  H012 A1JMH 46 
A1JMH H013 H12 H 0 0 N N N N N N 44.023 64.861 21.540 -4.987 -1.868 1.848  H013 A1JMH 47 
A1JMH H021 H13 H 0 0 N N N N N N 46.681 66.084 22.411 -6.488 -2.017 -0.777 H021 A1JMH 48 
A1JMH H022 H14 H 0 0 N N N N N N 46.431 64.987 21.011 -6.951 -1.198 0.734  H022 A1JMH 49 
A1JMH H031 H15 H 0 0 N N N N N N 44.701 67.358 20.932 -4.587 -0.370 -1.006 H031 A1JMH 50 
A1JMH H041 H16 H 0 0 N N N N N N 45.585 67.508 18.617 -5.036 1.788  0.410  H041 A1JMH 51 
A1JMH H051 H17 H 0 0 N N N N N N 44.891 64.640 19.338 -3.889 -0.752 1.655  H051 A1JMH 52 
A1JMH H061 H18 H 0 0 N N N N N N 43.235 65.954 20.331 -2.924 -0.180 -0.554 H061 A1JMH 53 
A1JMH H073 H19 H 0 0 N N N N N N 43.810 67.985 19.301 -2.242 2.502  0.731  H073 A1JMH 54 
A1JMH H072 H20 H 0 0 N N N N N N 43.158 67.467 17.710 -1.864 1.987  -0.931 H072 A1JMH 55 
A1JMH H071 H21 H 0 0 N N N N N N 42.040 67.772 19.083 -3.555 2.258  -0.447 H071 A1JMH 56 
A1JMH H081 H22 H 0 0 N N N N N N 42.650 64.148 17.963 -1.076 0.626  1.748  H081 A1JMH 57 
A1JMH H092 H23 H 0 0 N N N N N N 43.168 62.351 19.293 -2.412 -1.926 1.080  H092 A1JMH 58 
A1JMH H091 H24 H 0 0 N N N N N N 43.196 63.340 20.792 -1.357 -1.551 2.474  H091 A1JMH 59 
A1JMH H111 H25 H 0 0 N N N N N N 40.456 62.597 18.302 1.135  -0.760 1.351  H111 A1JMH 60 
A1JMH H132 H26 H 0 0 N N N N N N 40.435 65.104 17.348 -0.168 2.011  -0.805 H132 A1JMH 61 
A1JMH H131 H27 H 0 0 N N N N N N 40.590 66.416 18.565 0.845  1.640  0.610  H131 A1JMH 62 
A1JMH H172 H28 H 0 0 N N N N N N 38.092 61.494 18.596 1.821  -3.389 0.094  H172 A1JMH 63 
A1JMH H171 H29 H 0 0 N N N N N N 39.293 60.893 19.789 2.931  -3.080 -1.229 H171 A1JMH 64 
A1JMH H241 H30 H 0 0 N N N N N N 34.329 64.882 18.081 4.987  3.268  -0.838 H241 A1JMH 65 
A1JMH H251 H31 H 0 0 N N N N N N 32.766 63.055 18.527 6.455  1.690  0.286  H251 A1JMH 66 
A1JMH H261 H32 H 0 0 N N N N N N 33.964 63.757 20.472 3.872  0.589  1.491  H261 A1JMH 67 
A1JMH H262 H33 H 0 0 N N N N N N 33.989 61.961 20.486 5.515  0.099  1.959  H262 A1JMH 68 
A1JMH H293 H34 H 0 0 N N N N N N 36.568 66.039 19.352 3.436  -0.750 -3.144 H293 A1JMH 69 
A1JMH H292 H35 H 0 0 N N N N N N 35.060 65.243 19.916 5.173  -0.901 -2.785 H292 A1JMH 70 
A1JMH H291 H36 H 0 0 N N N N N N 36.537 65.196 20.938 4.011  -2.039 -2.060 H291 A1JMH 71 
A1JMH H303 H37 H 0 0 N N N N N N 41.442 66.215 20.497 -1.493 -1.370 -1.304 H303 A1JMH 72 
A1JMH H301 H38 H 0 0 N N N N N N 39.890 65.393 20.873 -1.584 0.331  -1.818 H301 A1JMH 73 
A1JMH H302 H39 H 0 0 N N N N N N 41.444 64.658 21.394 -0.146 -0.641 -2.210 H302 A1JMH 74 
A1JMH H331 H40 H 0 0 N N N N N N 47.710 67.756 21.027 -7.345 0.910  -0.759 H331 A1JMH 75 
A1JMH H342 H41 H 0 0 N N N N N N 47.141 69.634 22.534 -6.515 2.338  -2.609 H342 A1JMH 76 
A1JMH H343 H42 H 0 0 N N N N N N 45.405 69.194 22.404 -5.478 2.489  -1.170 H343 A1JMH 77 
A1JMH H341 H43 H 0 0 N N N N N N 46.568 68.049 23.154 -4.946 1.500  -2.551 H341 A1JMH 78 
A1JMH H351 H44 H 0 0 N N N N N N 47.379 70.050 20.157 -7.522 -1.168 -2.029 H351 A1JMH 79 
A1JMH H352 H45 H 0 0 N N N N N N 46.968 68.789 18.945 -7.568 0.200  -3.166 H352 A1JMH 80 
A1JMH H353 H46 H 0 0 N N N N N N 45.659 69.661 19.814 -6.076 -0.752 -2.980 H353 A1JMH 81 
A1JMH H271 H47 H 0 0 N N N N N N 34.675 61.091 18.455 5.759  3.631  1.512  H271 A1JMH 82 
A1JMH H281 H48 H 0 0 N N N N N N 33.225 63.988 16.271 3.324  3.304  0.847  H281 A1JMH 83 
A1JMH H311 H49 H 0 0 N N N N N N 45.648 65.086 17.225 -3.408 2.037  2.302  H311 A1JMH 84 
A1JMH H321 H50 H 0 0 N N N N N N 47.678 66.616 19.087 -6.303 -0.220 2.080  H321 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 C02 C01  SING N N 1  
A1JMH C03 C02  SING N N 2  
A1JMH C07 C06  SING N N 3  
A1JMH C08 C06  SING N N 4  
A1JMH C09 C08  SING N N 5  
A1JMH C10 C09  SING N N 6  
A1JMH C11 C10  SING N N 7  
A1JMH C12 C11  SING N N 8  
A1JMH C14 C13  SING N N 9  
A1JMH C15 C14  SING N N 10 
A1JMH C16 C15  SING N N 11 
A1JMH C17 C16  SING N N 12 
A1JMH O18 C17  SING N N 13 
A1JMH C19 O18  SING N N 14 
A1JMH O20 C19  DOUB N N 15 
A1JMH C21 C19  SING N N 16 
A1JMH C22 C21  SING N N 17 
A1JMH C24 C23  SING N N 18 
A1JMH C26 C25  SING N N 19 
A1JMH O27 C25  SING N N 20 
A1JMH C25 C24  SING N N 21 
A1JMH O28 C24  SING N N 22 
A1JMH C23 C22  SING N N 23 
A1JMH C29 C22  SING N N 24 
A1JMH C13 C12  SING N N 25 
A1JMH C30 C12  SING N N 26 
A1JMH C06 C05  SING N N 27 
A1JMH O31 C05  SING N N 28 
A1JMH C05 C04  SING N N 29 
A1JMH O32 C04  SING N N 30 
A1JMH C04 C03  SING N N 31 
A1JMH C33 C03  SING N N 32 
A1JMH C34 C33  SING N N 33 
A1JMH C35 C33  SING N N 34 
A1JMH C08 C12  SING N N 35 
A1JMH C11 C16  SING N N 36 
A1JMH C15 C22  SING N N 37 
A1JMH C21 C26  SING N N 38 
A1JMH C10 H101 SING N N 39 
A1JMH C10 H102 SING N N 40 
A1JMH C14 H141 SING N N 41 
A1JMH C14 H142 SING N N 42 
A1JMH C15 H151 SING N N 43 
A1JMH C16 H161 SING N N 44 
A1JMH C21 H211 SING N N 45 
A1JMH C23 H231 SING N N 46 
A1JMH C23 H232 SING N N 47 
A1JMH C01 H011 SING N N 48 
A1JMH C01 H012 SING N N 49 
A1JMH C01 H013 SING N N 50 
A1JMH C02 H021 SING N N 51 
A1JMH C02 H022 SING N N 52 
A1JMH C03 H031 SING N N 53 
A1JMH C04 H041 SING N N 54 
A1JMH C05 H051 SING N N 55 
A1JMH C06 H061 SING N N 56 
A1JMH C07 H073 SING N N 57 
A1JMH C07 H072 SING N N 58 
A1JMH C07 H071 SING N N 59 
A1JMH C08 H081 SING N N 60 
A1JMH C09 H092 SING N N 61 
A1JMH C09 H091 SING N N 62 
A1JMH C11 H111 SING N N 63 
A1JMH C13 H132 SING N N 64 
A1JMH C13 H131 SING N N 65 
A1JMH C17 H172 SING N N 66 
A1JMH C17 H171 SING N N 67 
A1JMH C24 H241 SING N N 68 
A1JMH C25 H251 SING N N 69 
A1JMH C26 H261 SING N N 70 
A1JMH C26 H262 SING N N 71 
A1JMH C29 H293 SING N N 72 
A1JMH C29 H292 SING N N 73 
A1JMH C29 H291 SING N N 74 
A1JMH C30 H303 SING N N 75 
A1JMH C30 H301 SING N N 76 
A1JMH C30 H302 SING N N 77 
A1JMH C33 H331 SING N N 78 
A1JMH C34 H342 SING N N 79 
A1JMH C34 H343 SING N N 80 
A1JMH C34 H341 SING N N 81 
A1JMH C35 H351 SING N N 82 
A1JMH C35 H352 SING N N 83 
A1JMH C35 H353 SING N N 84 
A1JMH O27 H271 SING N N 85 
A1JMH O28 H281 SING N N 86 
A1JMH O31 H311 SING N N 87 
A1JMH O32 H321 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-TVKRPUGDSA-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 
# 
