data_A1JMG
# 
_chem_comp.id                                    A1JMG 
_chem_comp.name                                  24-epi-brassinolide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H48 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                        480.677 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JMG 
_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        9S8V 
_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 
A1JMG C1  C1  C 0 1 N N N N N N 40.917 62.614 20.468 0.550  2.354  -0.633 C1  A1JMG 1  
A1JMG C2  C2  C 0 1 N N N N N N 39.557 65.966 19.421 -0.287 -0.339 1.789  C2  A1JMG 2  
A1JMG C3  C3  C 0 1 N N N N N N 42.248 63.340 20.180 1.943  2.108  0.007  C3  A1JMG 3  
A1JMG C4  C4  C 0 1 N N N N N N 38.067 65.756 19.692 -1.670 -0.752 1.330  C4  A1JMG 4  
A1JMG C5  C5  C 0 1 N N S N N N 40.425 64.962 20.187 0.398  0.300  0.589  C5  A1JMG 5  
A1JMG C6  C6  C 0 1 N N N N N N 40.426 65.260 21.695 0.347  -0.638 -0.618 C6  A1JMG 6  
A1JMG C15 C7  C 0 1 N N R N N N 36.021 64.270 19.395 -3.725 -0.235 0.115  C15 A1JMG 7  
A1JMG C16 C8  C 0 1 N N N N N N 35.479 65.003 20.617 -3.335 -0.252 -1.365 C16 A1JMG 8  
A1JMG C17 C9  C 0 1 N N N N N N 35.629 62.144 20.759 -4.823 1.994  -0.107 C17 A1JMG 9  
A1JMG C18 C10 C 0 1 N N N N N N 46.898 68.353 22.470 9.085  -0.450 -0.487 C18 A1JMG 10 
A1JMG C24 C11 C 0 1 N N R N N N 44.290 65.424 19.301 4.246  0.373  0.442  C24 A1JMG 11 
A1JMG C25 C12 C 0 1 N N S N N N 42.985 65.822 19.993 2.841  -0.226 0.361  C25 A1JMG 12 
A1JMG O2  O1  O 0 1 N N N N N N 33.848 61.939 16.702 -6.800 -1.734 0.541  O2  A1JMG 13 
A1JMG C9  C13 C 0 1 N N S N N N 38.372 63.329 20.234 -1.752 1.235  -0.278 C9  A1JMG 14 
A1JMG C8  C14 C 0 1 N N N N N N 37.993 61.885 20.104 -2.518 2.546  -0.454 C8  A1JMG 15 
A1JMG C10 C15 C 0 1 N N N N N N 35.430 64.957 18.151 -3.901 -1.720 0.397  C10 A1JMG 16 
A1JMG C11 C16 C 0 1 N N N N N N 34.008 62.764 18.973 -5.932 -0.101 -1.018 C11 A1JMG 17 
A1JMG C12 C17 C 0 1 N N R N N N 34.995 64.010 17.040 -4.802 -2.320 -0.691 C12 A1JMG 18 
A1JMG C23 C18 C 0 1 N N R N N N 45.453 66.411 19.437 5.256  -0.613 -0.148 C23 A1JMG 19 
A1JMG C7  C19 C 0 1 N N S N N N 39.856 63.549 19.866 -0.396 1.598  0.305  C7  A1JMG 20 
A1JMG C13 C20 C 0 1 N N S N N N 33.861 63.121 17.507 -6.146 -1.591 -0.721 C13 A1JMG 21 
A1JMG C22 C21 C 0 1 N N N N N N 45.711 65.746 21.839 6.692  1.307  -0.852 C22 A1JMG 22 
A1JMG C21 C22 C 0 1 N N R N N N 46.251 66.583 20.722 6.660  -0.011 -0.075 C21 A1JMG 23 
A1JMG C14 C23 C 0 1 N N S N N N 35.472 62.816 19.412 -5.036 0.473  0.086  C14 A1JMG 24 
A1JMG C20 C24 C 0 1 N N N N N N 47.101 68.936 20.072 7.385  -1.140 -2.183 C20 A1JMG 25 
A1JMG C19 C25 C 0 1 N N N N N N 46.316 68.109 21.088 7.667  -0.988 -0.687 C19 A1JMG 26 
A1JMG O1  O2  O 0 1 N N N N N N 36.132 63.231 16.647 -5.021 -3.705 -0.414 O1  A1JMG 27 
A1JMG C26 C26 C 0 1 N N N N N N 42.527 67.229 19.687 2.764  -1.468 1.251  C26 A1JMG 28 
A1JMG C27 C27 C 0 1 N N R N N N 41.887 64.773 19.683 1.818  0.808  0.838  C27 A1JMG 29 
A1JMG C28 C28 C 0 1 N N S N N N 37.548 64.306 19.398 -2.520 0.381  0.757  C28 A1JMG 30 
A1JMG O3  O3  O 0 1 N N N N N N 36.870 61.702 21.007 -3.857 2.389  -0.938 O3  A1JMG 31 
A1JMG O4  O4  O 0 1 N N N N N N 34.707 62.024 21.518 -5.492 2.806  0.488  O4  A1JMG 32 
A1JMG O5  O5  O 0 1 N N N N N N 46.387 66.043 18.383 5.221  -1.833 0.596  O5  A1JMG 33 
A1JMG O6  O6  O 0 1 N N N N N N 44.020 65.208 17.909 4.576  0.632  1.808  O6  A1JMG 34 
A1JMG H1  H1  H 0 1 N N N N N N 40.763 62.491 21.550 0.313  3.418  -0.644 H1  A1JMG 35 
A1JMG H2  H2  H 0 1 N N N N N N 40.894 61.628 19.980 0.509  1.938  -1.640 H2  A1JMG 36 
A1JMG H3  H3  H 0 1 N N N N N N 39.834 66.984 19.730 -0.374 0.385  2.600  H3  A1JMG 37 
A1JMG H4  H4  H 0 1 N N N N N N 39.743 65.847 18.343 0.278  -1.209 2.123  H4  A1JMG 38 
A1JMG H6  H5  H 0 1 N N N N N N 42.852 63.399 21.097 2.696  1.984  -0.771 H6  A1JMG 39 
A1JMG H5  H6  H 0 1 N N N N N N 42.812 62.802 19.404 2.209  2.942  0.656  H5  A1JMG 40 
A1JMG H8  H7  H 0 1 N N N N N N 37.876 65.980 20.752 -1.566 -1.508 0.551  H8  A1JMG 41 
A1JMG H7  H8  H 0 1 N N N N N N 37.501 66.457 19.061 -2.197 -1.198 2.173  H7  A1JMG 42 
A1JMG H9  H9  H 0 1 N N N N N N 41.057 64.523 22.214 -0.691 -0.876 -0.850 H9  A1JMG 43 
A1JMG H10 H10 H 0 1 N N N N N N 40.824 66.271 21.869 0.809  -0.150 -1.477 H10 A1JMG 44 
A1JMG H11 H11 H 0 1 N N N N N N 39.398 65.200 22.081 0.888  -1.556 -0.388 H11 A1JMG 45 
A1JMG H26 H12 H 0 1 N N N N N N 35.880 64.540 21.531 -2.392 -0.785 -1.486 H26 A1JMG 46 
A1JMG H27 H13 H 0 1 N N N N N N 35.785 66.059 20.577 -4.113 -0.753 -1.940 H27 A1JMG 47 
A1JMG H25 H14 H 0 1 N N N N N N 34.381 64.939 20.625 -3.222 0.772  -1.722 H25 A1JMG 48 
A1JMG H30 H15 H 0 1 N N N N N N 46.920 69.434 22.674 9.312  -0.410 0.578  H30 A1JMG 49 
A1JMG H28 H16 H 0 1 N N N N N N 46.275 67.851 23.224 9.797  -1.108 -0.986 H28 A1JMG 50 
A1JMG H29 H17 H 0 1 N N N N N N 47.921 67.951 22.513 9.157  0.551  -0.912 H29 A1JMG 51 
A1JMG H41 H18 H 0 1 N N N N N N 44.617 64.472 19.744 4.277  1.306  -0.122 H41 A1JMG 52 
A1JMG H43 H19 H 0 1 N N N N N N 43.171 65.772 21.076 2.623  -0.503 -0.670 H43 A1JMG 53 
A1JMG H23 H20 H 0 1 N N N N N N 33.755 62.179 15.788 -6.969 -2.651 0.795  H23 A1JMG 54 
A1JMG H15 H21 H 0 1 N N N N N N 38.252 63.615 21.289 -1.642 0.701  -1.222 H15 A1JMG 55 
A1JMG H13 H22 H 0 1 N N N N N N 38.833 61.238 20.397 -2.556 3.056  0.508  H13 A1JMG 56 
A1JMG H14 H23 H 0 1 N N N N N N 37.697 61.656 19.070 -1.969 3.176  -1.154 H14 A1JMG 57 
A1JMG H16 H24 H 0 1 N N N N N N 34.552 65.539 18.467 -2.929 -2.214 0.380  H16 A1JMG 58 
A1JMG H17 H25 H 0 1 N N N N N N 36.192 65.636 17.742 -4.366 -1.855 1.373  H17 A1JMG 59 
A1JMG H19 H26 H 0 1 N N N N N N 33.621 61.747 19.135 -5.442 0.014  -1.985 H19 A1JMG 60 
A1JMG H18 H27 H 0 1 N N N N N N 33.427 63.478 19.576 -6.887 0.422  -1.025 H18 A1JMG 61 
A1JMG H20 H28 H 0 1 N N N N N N 34.643 64.610 16.188 -4.314 -2.220 -1.660 H20 A1JMG 62 
A1JMG H39 H29 H 0 1 N N N N N N 45.050 67.403 19.185 5.001  -0.815 -1.189 H39 A1JMG 63 
A1JMG H12 H30 H 0 1 N N N N N N 39.924 63.433 18.774 -0.527 2.160  1.230  H12 A1JMG 64 
A1JMG H22 H31 H 0 1 N N N N N N 32.915 63.666 17.376 -6.769 -2.029 -1.501 H22 A1JMG 65 
A1JMG H37 H32 H 0 1 N N N N N N 45.688 64.691 21.529 5.975  2.003  -0.416 H37 A1JMG 66 
A1JMG H38 H33 H 0 1 N N N N N N 46.356 65.854 22.723 7.692  1.736  -0.799 H38 A1JMG 67 
A1JMG H36 H34 H 0 1 N N N N N N 44.692 66.078 22.086 6.430  1.120  -1.893 H36 A1JMG 68 
A1JMG H35 H35 H 0 1 N N N N N N 47.281 66.255 20.521 6.922  0.175  0.967  H35 A1JMG 69 
A1JMG H24 H36 H 0 1 N N N N N N 36.057 62.239 18.681 -5.536 0.315  1.042  H24 A1JMG 70 
A1JMG H33 H37 H 0 1 N N N N N N 46.689 68.768 19.066 6.374  -1.523 -2.325 H33 A1JMG 71 
A1JMG H34 H38 H 0 1 N N N N N N 47.021 70.003 20.328 7.477  -0.170 -2.671 H34 A1JMG 72 
A1JMG H32 H39 H 0 1 N N N N N N 48.158 68.633 20.091 8.102  -1.836 -2.618 H32 A1JMG 73 
A1JMG H31 H40 H 0 1 N N N N N N 45.282 68.484 21.092 7.574  -1.958 -0.199 H31 A1JMG 74 
A1JMG H21 H41 H 0 1 N N N N N N 35.882 62.632 15.953 -5.584 -4.151 -1.062 H21 A1JMG 75 
A1JMG H44 H42 H 0 1 N N N N N N 41.587 67.434 20.221 3.122  -1.222 2.250  H44 A1JMG 76 
A1JMG H45 H43 H 0 1 N N N N N N 43.297 67.944 20.013 1.730  -1.809 1.309  H45 A1JMG 77 
A1JMG H46 H44 H 0 1 N N N N N N 42.364 67.334 18.604 3.383  -2.258 0.826  H46 A1JMG 78 
A1JMG H47 H45 H 0 1 N N N N N N 41.826 64.709 18.587 1.962  1.021  1.897  H47 A1JMG 79 
A1JMG H48 H46 H 0 1 N N N N N N 37.841 64.110 18.356 -2.839 1.038  1.567  H48 A1JMG 80 
A1JMG H40 H47 H 0 1 N N N N N N 45.915 65.929 17.567 5.438  -1.729 1.532  H40 A1JMG 81 
A1JMG H42 H48 H 0 1 N N N N N N 43.299 64.596 17.817 4.568  -0.155 2.370  H42 A1JMG 82 
# 
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 
A1JMG C1  C7  SING N N 1  
A1JMG C1  C3  SING N N 2  
A1JMG C2  C5  SING N N 3  
A1JMG C2  C4  SING N N 4  
A1JMG C3  C27 SING N N 5  
A1JMG C4  C28 SING N N 6  
A1JMG C5  C7  SING N N 7  
A1JMG C5  C27 SING N N 8  
A1JMG C5  C6  SING N N 9  
A1JMG C7  C9  SING N N 10 
A1JMG C8  O3  SING N N 11 
A1JMG C8  C9  SING N N 12 
A1JMG C9  C28 SING N N 13 
A1JMG C10 C15 SING N N 14 
A1JMG C10 C12 SING N N 15 
A1JMG C11 C14 SING N N 16 
A1JMG C11 C13 SING N N 17 
A1JMG C12 C13 SING N N 18 
A1JMG C12 O1  SING N N 19 
A1JMG C13 O2  SING N N 20 
A1JMG C14 C17 SING N N 21 
A1JMG C14 C15 SING N N 22 
A1JMG C15 C28 SING N N 23 
A1JMG C15 C16 SING N N 24 
A1JMG O3  C17 SING N N 25 
A1JMG C17 O4  DOUB N N 26 
A1JMG C18 C19 SING N N 27 
A1JMG C19 C21 SING N N 28 
A1JMG C19 C20 SING N N 29 
A1JMG C21 C23 SING N N 30 
A1JMG C21 C22 SING N N 31 
A1JMG C23 C24 SING N N 32 
A1JMG C23 O5  SING N N 33 
A1JMG C24 C25 SING N N 34 
A1JMG C24 O6  SING N N 35 
A1JMG C25 C27 SING N N 36 
A1JMG C25 C26 SING N N 37 
A1JMG C1  H1  SING N N 38 
A1JMG C1  H2  SING N N 39 
A1JMG C2  H3  SING N N 40 
A1JMG C2  H4  SING N N 41 
A1JMG C3  H6  SING N N 42 
A1JMG C3  H5  SING N N 43 
A1JMG C4  H8  SING N N 44 
A1JMG C4  H7  SING N N 45 
A1JMG C6  H9  SING N N 46 
A1JMG C6  H10 SING N N 47 
A1JMG C6  H11 SING N N 48 
A1JMG C16 H26 SING N N 49 
A1JMG C16 H27 SING N N 50 
A1JMG C16 H25 SING N N 51 
A1JMG C18 H30 SING N N 52 
A1JMG C18 H28 SING N N 53 
A1JMG C18 H29 SING N N 54 
A1JMG C24 H41 SING N N 55 
A1JMG C25 H43 SING N N 56 
A1JMG O2  H23 SING N N 57 
A1JMG C9  H15 SING N N 58 
A1JMG C8  H13 SING N N 59 
A1JMG C8  H14 SING N N 60 
A1JMG C10 H16 SING N N 61 
A1JMG C10 H17 SING N N 62 
A1JMG C11 H19 SING N N 63 
A1JMG C11 H18 SING N N 64 
A1JMG C12 H20 SING N N 65 
A1JMG C23 H39 SING N N 66 
A1JMG C7  H12 SING N N 67 
A1JMG C13 H22 SING N N 68 
A1JMG C22 H37 SING N N 69 
A1JMG C22 H38 SING N N 70 
A1JMG C22 H36 SING N N 71 
A1JMG C21 H35 SING N N 72 
A1JMG C14 H24 SING N N 73 
A1JMG C20 H33 SING N N 74 
A1JMG C20 H34 SING N N 75 
A1JMG C20 H32 SING N N 76 
A1JMG C19 H31 SING N N 77 
A1JMG O1  H21 SING N N 78 
A1JMG C26 H44 SING N N 79 
A1JMG C26 H45 SING N N 80 
A1JMG C26 H46 SING N N 81 
A1JMG C27 H47 SING N N 82 
A1JMG C28 H48 SING N N 83 
A1JMG O5  H40 SING N N 84 
A1JMG O6  H42 SING N N 85 
# 
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 
A1JMG InChI            InChI                1.06  "InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1" 
A1JMG InChIKey         InChI                1.06  IXVMHGVQKLDRKH-QHBHMFGVSA-N                                                                                                                                                                                         
A1JMG SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@@H](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"                                                                                               
A1JMG SMILES           CACTVS               3.385 "CC(C)[CH](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"                                                                                                                
A1JMG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]([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)[C@H]([C@@H]([C@H](C)C(C)C)O)O"                                                                                           
A1JMG SMILES           "OpenEye OEToolkits" 2.0.7 "CC(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 
A1JMG "Create component" 2025-08-06 PDBE 
A1JMG "Initial release"  2025-09-10 RCSB 
# 
