data_A1JMG
# 
_chem_comp.id                                    A1JMG 
_chem_comp.name                                  24-Epibrassinolide 
_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                    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                        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 C10  C1  C 0 1 N N S N N N 37.708 63.760 18.687 2.455   -0.128 0.402  C10  A1JMG 1  
A1JMG C11  C2  C 0 1 N N S N N N 38.398 63.496 19.978 1.705   -1.202 -0.408 C11  A1JMG 2  
A1JMG C12  C3  C 0 1 N N N N N N 37.881 62.080 20.429 2.401   -2.547 -0.187 C12  A1JMG 3  
A1JMG C14  C4  C 0 1 N N N N N N 35.449 62.065 20.425 4.782   -2.077 0.098  C14  A1JMG 4  
A1JMG C25  C5  C 0 1 N N N N N N 40.188 66.090 19.914 -0.642  0.496  -1.208 C25  A1JMG 5  
A1JMG C26  C6  C 0 1 N N R N N N 44.224 66.033 19.349 -4.326  -0.246 0.532  C26  A1JMG 6  
A1JMG C27  C7  C 0 1 N N R N N N 44.947 67.229 20.017 -5.438  0.530  -0.177 C27  A1JMG 7  
A1JMG C28  C8  C 0 1 N N R N N N 45.735 66.650 21.197 -6.793  -0.093 0.165  C28  A1JMG 8  
A1JMG C29  C9  C 0 1 N N N N N N 44.774 66.284 22.340 -6.874  -1.497 -0.436 C29  A1JMG 9  
A1JMG C30  C10 C 0 1 N N N N N N 46.841 67.634 21.680 -7.913  0.775  -0.413 C30  A1JMG 10 
A1JMG C31  C11 C 0 1 N N N N N N 47.424 67.187 23.039 -7.822  0.775  -1.940 C31  A1JMG 11 
A1JMG C32  C12 C 0 1 N N N N N N 46.333 69.091 21.734 -9.268  0.211  0.017  C32  A1JMG 12 
A1JMG C01  C13 C 0 1 N N N N N N 42.511 67.682 18.155 -2.832  1.753  0.647  C01  A1JMG 13 
A1JMG C02  C14 C 0 1 N N S N N N 42.806 66.425 19.221 -2.966  0.322  0.123  C02  A1JMG 14 
A1JMG C03  C15 C 0 1 N N R N N N 42.072 64.958 19.400 -1.853  -0.543 0.715  C03  A1JMG 15 
A1JMG C04  C16 C 0 1 N N N N N N 41.960 64.106 20.679 -1.983  -2.005 0.217  C04  A1JMG 16 
A1JMG C05  C17 C 0 1 N N N N N N 40.587 63.428 20.924 -0.620  -2.365 -0.438 C05  A1JMG 17 
A1JMG C06  C18 C 0 1 N N S N N N 39.966 63.520 19.605 0.332   -1.371 0.233  C06  A1JMG 18 
A1JMG C07  C19 C 0 1 N N S N N N 40.620 64.805 19.132 -0.486  -0.066 0.204  C07  A1JMG 19 
A1JMG C08  C20 C 0 1 N N N N N N 40.116 65.099 17.821 0.236   0.911  1.116  C08  A1JMG 20 
A1JMG C09  C21 C 0 1 N N N N N N 38.560 64.786 17.978 1.621   1.161  0.504  C09  A1JMG 21 
A1JMG C16  C22 C 0 1 N N S N N N 35.363 62.728 19.037 4.995   -0.586 0.199  C16  A1JMG 22 
A1JMG C17  C23 C 0 1 N N R N N N 36.116 64.084 18.936 3.806   0.237  -0.139 C17  A1JMG 23 
A1JMG C18  C24 C 0 1 N N N N N N 35.542 64.964 17.779 4.091   1.728  0.016  C18  A1JMG 24 
A1JMG C19  C25 C 0 1 N N R N N N 34.643 64.352 16.654 5.374   2.158  -0.684 C19  A1JMG 25 
A1JMG C20  C26 C 0 1 N N S N N N 33.831 63.048 17.022 6.562   1.293  -0.274 C20  A1JMG 26 
A1JMG C21  C27 C 0 1 N N N N N N 33.888 62.772 18.557 6.260   -0.182 -0.548 C21  A1JMG 27 
A1JMG C24  C28 C 0 1 N N N N N N 35.715 64.877 20.247 3.677   0.116  -1.648 C24  A1JMG 28 
A1JMG O13  O1  O 0 1 N N N N N N 36.644 61.989 21.128 3.768   -2.613 -0.522 O13  A1JMG 29 
A1JMG O15  O2  O 0 1 N N N N N N 34.505 61.557 20.996 5.606   -2.814 0.634  O15  A1JMG 30 
A1JMG O22  O3  O 0 1 N N N N N N 34.385 61.942 16.367 6.841   1.482  1.114  O22  A1JMG 31 
A1JMG O23  O4  O 0 1 N N N N N N 35.472 64.068 15.550 5.663   3.521  -0.324 O23  A1JMG 32 
A1JMG O33  O5  O 0 1 N N N N N N 45.824 67.792 19.067 -5.417  1.892  0.255  O33  A1JMG 33 
A1JMG O34  O6  O 0 1 N N N N N N 44.521 65.727 18.032 -4.487  -0.124 1.947  O34  A1JMG 34 
A1JMG H101 H1  H 0 0 N N N N N N 37.741 62.835 18.093 2.595   -0.508 1.425  H101 A1JMG 35 
A1JMG H111 H2  H 0 0 N N N N N N 38.171 64.259 20.737 1.580   -0.989 -1.459 H111 A1JMG 36 
A1JMG H122 H3  H 0 0 N N N N N N 37.784 61.467 19.520 2.277   -2.812 0.871  H122 A1JMG 37 
A1JMG H121 H4  H 0 0 N N N N N N 38.653 61.648 21.082 1.853   -3.299 -0.766 H121 A1JMG 38 
A1JMG H252 H5  H 0 0 N N N N N N 40.712 66.965 19.501 -1.241  1.406  -1.173 H252 A1JMG 39 
A1JMG H253 H6  H 0 0 N N N N N N 39.102 66.232 19.814 0.342   0.723  -1.619 H253 A1JMG 40 
A1JMG H251 H7  H 0 0 N N N N N N 40.446 65.976 20.977 -1.138  -0.241 -1.840 H251 A1JMG 41 
A1JMG H261 H8  H 0 0 N N N N N N 44.314 65.150 19.998 -4.381  -1.298 0.250  H261 A1JMG 42 
A1JMG H271 H9  H 0 0 N N N N N N 44.208 67.959 20.378 -5.280  0.488  -1.254 H271 A1JMG 43 
A1JMG H281 H10 H 0 0 N N N N N N 46.229 65.728 20.859 -6.902  -0.154 1.248  H281 A1JMG 44 
A1JMG H293 H11 H 0 0 N N N N N N 44.007 65.590 21.967 -6.765  -1.436 -1.518 H293 A1JMG 45 
A1JMG H291 H12 H 0 0 N N N N N N 45.338 65.804 23.154 -6.076  -2.115 -0.024 H291 A1JMG 46 
A1JMG H292 H13 H 0 0 N N N N N N 44.290 67.196 22.718 -7.840  -1.941 -0.192 H292 A1JMG 47 
A1JMG H301 H14 H 0 0 N N N N N N 47.657 67.596 20.943 -7.810  1.795  -0.042 H301 A1JMG 48 
A1JMG H312 H15 H 0 0 N N N N N N 48.201 67.898 23.357 -6.856  1.178  -2.246 H312 A1JMG 49 
A1JMG H313 H16 H 0 0 N N N N N N 46.622 67.161 23.791 -7.924  -0.245 -2.310 H313 A1JMG 50 
A1JMG H311 H17 H 0 0 N N N N N N 47.864 66.184 22.937 -8.620  1.393  -2.351 H311 A1JMG 51 
A1JMG H321 H18 H 0 0 N N N N N N 47.143 69.750 22.079 -9.350  0.250  1.104  H321 A1JMG 52 
A1JMG H323 H19 H 0 0 N N N N N N 46.009 69.404 20.730 -10.067 0.803  -0.429 H323 A1JMG 53 
A1JMG H322 H20 H 0 0 N N N N N N 45.485 69.158 22.431 -9.354  -0.824 -0.316 H322 A1JMG 54 
A1JMG H012 H21 H 0 0 N N N N N N 43.219 68.502 18.349 -1.812  2.103  0.492  H012 A1JMG 55 
A1JMG H013 H22 H 0 0 N N N N N N 42.638 67.324 17.123 -3.524  2.402  0.110  H013 A1JMG 56 
A1JMG H011 H23 H 0 0 N N N N N N 41.482 68.046 18.293 -3.066  1.774  1.711  H011 A1JMG 57 
A1JMG H021 H24 H 0 0 N N N N N N 42.591 66.902 20.189 -2.885  0.324  -0.964 H021 A1JMG 58 
A1JMG H031 H25 H 0 0 N N N N N N 42.580 64.313 18.668 -1.877  -0.509 1.801  H031 A1JMG 59 
A1JMG H041 H26 H 0 0 N N N N N N 42.722 63.314 20.624 -2.182  -2.670 1.056  H041 A1JMG 60 
A1JMG H042 H27 H 0 0 N N N N N N 42.171 64.759 21.538 -2.782  -2.080 -0.521 H042 A1JMG 61 
A1JMG H051 H28 H 0 0 N N N N N N 40.708 62.380 21.237 -0.340  -3.391 -0.187 H051 A1JMG 62 
A1JMG H052 H29 H 0 0 N N N N N N 40.002 63.971 21.681 -0.650  -2.234 -1.515 H052 A1JMG 63 
A1JMG H061 H30 H 0 0 N N N N N N 40.220 62.669 18.956 0.481   -1.678 1.278  H061 A1JMG 64 
A1JMG H081 H31 H 0 0 N N N N N N 40.578 64.451 17.062 -0.313  1.849  1.179  H081 A1JMG 65 
A1JMG H082 H32 H 0 0 N N N N N N 40.286 66.153 17.556 0.348   0.479  2.111  H082 A1JMG 66 
A1JMG H091 H33 H 0 0 N N N N N N 38.171 65.732 18.383 2.150   1.845  1.173  H091 A1JMG 67 
A1JMG H092 H34 H 0 0 N N N N N N 38.238 64.675 16.932 1.530   1.617  -0.466 H092 A1JMG 68 
A1JMG H161 H35 H 0 0 N N N N N N 35.882 62.047 18.346 5.201   -0.384 1.269  H161 A1JMG 69 
A1JMG H181 H36 H 0 0 N N N N N N 36.409 65.415 17.273 3.254   2.298  -0.403 H181 A1JMG 70 
A1JMG H182 H37 H 0 0 N N N N N N 34.945 65.754 18.257 4.164   1.959  1.085  H182 A1JMG 71 
A1JMG H191 H38 H 0 0 N N N N N N 33.909 65.120 16.368 5.259   2.128  -1.769 H191 A1JMG 72 
A1JMG H201 H39 H 0 0 N N N N N N 32.781 63.195 16.728 7.437   1.592  -0.856 H201 A1JMG 73 
A1JMG H212 H40 H 0 0 N N N N N N 33.356 63.573 19.091 7.098   -0.786 -0.170 H212 A1JMG 74 
A1JMG H211 H41 H 0 0 N N N N N N 33.407 61.806 18.771 6.177   -0.365 -1.614 H211 A1JMG 75 
A1JMG H242 H42 H 0 0 N N N N N N 36.213 65.858 20.250 2.906   0.799  -2.002 H242 A1JMG 76 
A1JMG H243 H43 H 0 0 N N N N N N 34.625 65.020 20.270 4.629   0.368  -2.115 H243 A1JMG 77 
A1JMG H241 H44 H 0 0 N N N N N N 36.029 64.304 21.132 3.404   -0.907 -1.908 H241 A1JMG 78 
A1JMG H221 H45 H 0 0 N N N N N N 34.362 62.085 15.428 7.060   2.394  1.350  H221 A1JMG 79 
A1JMG H231 H46 H 0 0 N N N N N N 34.950 63.694 14.850 6.468   3.873  -0.729 H231 A1JMG 80 
A1JMG H331 H47 H 0 0 N N N N N N 45.322 68.146 18.343 -5.551  2.006  1.206  H331 A1JMG 81 
A1JMG H341 H48 H 0 0 N N N N N N 45.428 65.452 17.967 -4.450  0.787  2.270  H341 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 C02 C01  SING N N 1  
A1JMG C04 C03  SING N N 2  
A1JMG C05 C04  SING N N 3  
A1JMG C06 C05  SING N N 4  
A1JMG C07 C06  SING N N 5  
A1JMG C09 C08  SING N N 6  
A1JMG C10 C09  SING N N 7  
A1JMG C11 C10  SING N N 8  
A1JMG C12 C11  SING N N 9  
A1JMG O13 C12  SING N N 10 
A1JMG C14 O13  SING N N 11 
A1JMG O15 C14  DOUB N N 12 
A1JMG C16 C14  SING N N 13 
A1JMG C17 C16  SING N N 14 
A1JMG C19 C18  SING N N 15 
A1JMG C21 C20  SING N N 16 
A1JMG O22 C20  SING N N 17 
A1JMG C20 C19  SING N N 18 
A1JMG O23 C19  SING N N 19 
A1JMG C18 C17  SING N N 20 
A1JMG C24 C17  SING N N 21 
A1JMG C08 C07  SING N N 22 
A1JMG C25 C07  SING N N 23 
A1JMG C03 C02  SING N N 24 
A1JMG C26 C02  SING N N 25 
A1JMG C29 C28  SING N N 26 
A1JMG C30 C28  SING N N 27 
A1JMG C31 C30  SING N N 28 
A1JMG C32 C30  SING N N 29 
A1JMG C28 C27  SING N N 30 
A1JMG O33 C27  SING N N 31 
A1JMG C27 C26  SING N N 32 
A1JMG O34 C26  SING N N 33 
A1JMG C03 C07  SING N N 34 
A1JMG C06 C11  SING N N 35 
A1JMG C10 C17  SING N N 36 
A1JMG C16 C21  SING N N 37 
A1JMG C10 H101 SING N N 38 
A1JMG C11 H111 SING N N 39 
A1JMG C12 H122 SING N N 40 
A1JMG C12 H121 SING N N 41 
A1JMG C25 H252 SING N N 42 
A1JMG C25 H253 SING N N 43 
A1JMG C25 H251 SING N N 44 
A1JMG C26 H261 SING N N 45 
A1JMG C27 H271 SING N N 46 
A1JMG C28 H281 SING N N 47 
A1JMG C29 H293 SING N N 48 
A1JMG C29 H291 SING N N 49 
A1JMG C29 H292 SING N N 50 
A1JMG C30 H301 SING N N 51 
A1JMG C31 H312 SING N N 52 
A1JMG C31 H313 SING N N 53 
A1JMG C31 H311 SING N N 54 
A1JMG C32 H321 SING N N 55 
A1JMG C32 H323 SING N N 56 
A1JMG C32 H322 SING N N 57 
A1JMG C01 H012 SING N N 58 
A1JMG C01 H013 SING N N 59 
A1JMG C01 H011 SING N N 60 
A1JMG C02 H021 SING N N 61 
A1JMG C03 H031 SING N N 62 
A1JMG C04 H041 SING N N 63 
A1JMG C04 H042 SING N N 64 
A1JMG C05 H051 SING N N 65 
A1JMG C05 H052 SING N N 66 
A1JMG C06 H061 SING N N 67 
A1JMG C08 H081 SING N N 68 
A1JMG C08 H082 SING N N 69 
A1JMG C09 H091 SING N N 70 
A1JMG C09 H092 SING N N 71 
A1JMG C16 H161 SING N N 72 
A1JMG C18 H181 SING N N 73 
A1JMG C18 H182 SING N N 74 
A1JMG C19 H191 SING N N 75 
A1JMG C20 H201 SING N N 76 
A1JMG C21 H212 SING N N 77 
A1JMG C21 H211 SING N N 78 
A1JMG C24 H242 SING N N 79 
A1JMG C24 H243 SING N N 80 
A1JMG C24 H241 SING N N 81 
A1JMG O22 H221 SING N N 82 
A1JMG O23 H231 SING N N 83 
A1JMG O33 H331 SING N N 84 
A1JMG O34 H341 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 
# 
