data_A1JME
# 
_chem_comp.id                                    A1JME 
_chem_comp.name                                  Castasterone 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H48 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(2~{R},3~{S},5~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-17-[(2~{S},3~{R},4~{R},5~{S})-5,6-dimethyl-3,4-bis(oxidanyl)heptan-2-yl]-10,13-dimethyl-2,3-bis(oxidanyl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-06 
_chem_comp.pdbx_modified_date                    2025-08-29 
_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                        464.678 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JME 
_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        9S87 
_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 
A1JME C01  C1  C 0 1 N N N N N N 41.864 67.428 19.130 2.916  1.486  -1.223 C01  A1JME 1  
A1JME C02  C2  C 0 1 N N S N N N 42.390 66.181 19.867 2.996  0.057  -0.682 C02  A1JME 2  
A1JME C03  C3  C 0 1 N N R N N N 41.428 64.975 19.678 1.842  -0.770 -1.252 C03  A1JME 3  
A1JME C04  C4  C 0 1 N N N N N N 41.712 63.848 20.721 1.916  -2.226 -0.730 C04  A1JME 4  
A1JME C05  C5  C 0 1 N N N N N N 40.333 63.246 21.114 0.567  -2.503 -0.012 C05  A1JME 5  
A1JME C06  C6  C 0 1 N N S N N N 39.309 63.876 20.114 -0.384 -1.497 -0.670 C06  A1JME 6  
A1JME C07  C7  C 0 1 N N S N N N 39.874 65.296 19.856 0.506  -0.228 -0.751 C07  A1JME 7  
A1JME C08  C8  C 0 1 N N N N N N 39.028 65.954 18.723 -0.204 0.759  -1.657 C08  A1JME 8  
A1JME C09  C9  C 0 1 N N N N N N 37.472 65.848 18.962 -1.516 1.153  -0.960 C09  A1JME 9  
A1JME C10  C10 C 0 1 N N S N N N 36.945 64.408 19.132 -2.386 -0.066 -0.667 C10  A1JME 10 
A1JME C11  C11 C 0 1 N N S N N N 37.757 63.803 20.348 -1.618 -1.130 0.134  C11  A1JME 11 
A1JME C12  C12 C 0 1 N N N N N N 37.493 62.301 20.529 -2.500 -2.370 0.319  C12  A1JME 12 
A1JME C13  C13 C 0 1 N N N N N N 36.042 61.964 20.521 -3.820 -1.952 0.930  C13  A1JME 13 
A1JME C15  C14 C 0 1 N N S N N N 35.177 62.491 19.397 -4.574 -0.823 0.266  C15  A1JME 14 
A1JME C16  C15 C 0 1 N N R N N N 35.337 64.045 19.171 -3.621 0.367  0.122  C16  A1JME 15 
A1JME C17  C16 C 0 1 N N N N N N 34.557 64.412 17.848 -4.348 1.504  -0.596 C17  A1JME 16 
A1JME C18  C17 C 0 1 N N R N N N 33.062 63.983 17.804 -5.560 1.928  0.238  C18  A1JME 17 
A1JME C19  C18 C 0 1 N N S N N N 32.933 62.439 18.049 -6.505 0.741  0.422  C19  A1JME 18 
A1JME C20  C19 C 0 1 N N N N N N 33.688 62.030 19.353 -5.770 -0.406 1.121  C20  A1JME 19 
A1JME C23  C20 C 0 1 N N N N N N 34.663 64.852 20.281 -3.194 0.847  1.510  C23  A1JME 20 
A1JME C24  C21 C 0 1 N N N N N N 39.677 66.180 21.094 0.681  0.374  0.645  C24  A1JME 21 
A1JME C25  C22 C 0 1 N N R N N N 43.871 65.834 19.477 4.328  -0.572 -1.098 C25  A1JME 22 
A1JME C26  C23 C 0 1 N N R N N N 44.902 66.936 19.943 5.482  0.268  -0.549 C26  A1JME 23 
A1JME C27  C24 C 0 1 N N S N N N 44.758 67.426 21.442 5.387  0.330  0.977  C27  A1JME 24 
A1JME C28  C25 C 0 1 N N N N N N 44.801 66.252 22.438 5.490  -1.084 1.552  C28  A1JME 25 
A1JME C29  C26 C 0 1 N N N N N N 45.831 68.510 21.780 6.529  1.188  1.525  C29  A1JME 26 
A1JME C30  C27 C 0 1 N N N N N N 45.514 69.874 21.135 6.426  2.602  0.950  C30  A1JME 27 
A1JME C31  C28 C 0 1 N N N N N N 46.043 68.654 23.293 6.434  1.250  3.051  C31  A1JME 28 
A1JME O14  O1  O 0 1 N N N N N N 35.596 61.260 21.449 -4.255 -2.501 1.913  O14  A1JME 29 
A1JME O21  O2  O 0 1 N N N N N N 33.495 61.743 16.976 -6.967 0.299  -0.856 O21  A1JME 30 
A1JME O22  O3  O 0 1 N N N N N N 32.505 64.306 16.548 -6.251 2.985  -0.432 O22  A1JME 31 
A1JME O32  O4  O 0 1 N N N N N N 46.149 66.372 19.744 6.726  -0.327 -0.925 O32  A1JME 32 
A1JME O33  O5  O 0 1 N N N N N N 43.929 65.667 18.095 4.408  -0.617 -2.524 O33  A1JME 33 
A1JME H012 H1  H 0 0 N N N N N N 42.562 68.265 19.280 1.953  1.922  -0.956 H012 A1JME 34 
A1JME H011 H2  H 0 0 N N N N N N 41.779 67.210 18.055 3.718  2.084  -0.790 H011 A1JME 35 
A1JME H013 H3  H 0 0 N N N N N N 40.875 67.700 19.529 3.020  1.470  -2.308 H013 A1JME 36 
A1JME H021 H4  H 0 0 N N N N N N 42.394 66.420 20.941 2.928  0.075  0.405  H021 A1JME 37 
A1JME H031 H5  H 0 0 N N N N N N 41.578 64.562 18.669 1.870  -0.756 -2.342 H031 A1JME 38 
A1JME H041 H6  H 0 0 N N N N N N 42.352 63.072 20.276 2.044  -2.916 -1.564 H041 A1JME 39 
A1JME H042 H7  H 0 0 N N N N N N 42.209 64.268 21.608 2.743  -2.330 -0.028 H042 A1JME 40 
A1JME H051 H8  H 0 0 N N N N N N 40.347 62.151 21.012 0.234  -3.525 -0.196 H051 A1JME 41 
A1JME H052 H9  H 0 0 N N N N N N 40.076 63.515 22.149 0.653  -2.314 1.058  H052 A1JME 42 
A1JME H061 H10 H 0 0 N N N N N N 39.472 63.334 19.171 -0.669 -1.840 -1.665 H061 A1JME 43 
A1JME H081 H11 H 0 0 N N N N N N 39.270 65.455 17.773 0.418  1.642  -1.804 H081 A1JME 44 
A1JME H082 H12 H 0 0 N N N N N N 39.299 67.018 18.658 -0.419 0.292  -2.619 H082 A1JME 45 
A1JME H092 H13 H 0 0 N N N N N N 37.225 66.413 19.873 -1.283 1.658  -0.023 H092 A1JME 46 
A1JME H091 H14 H 0 0 N N N N N N 36.961 66.301 18.100 -2.069 1.837  -1.604 H091 A1JME 47 
A1JME H101 H15 H 0 0 N N N N N N 37.319 63.864 18.252 -2.705 -0.508 -1.610 H101 A1JME 48 
A1JME H111 H16 H 0 0 N N N N N N 37.497 64.346 21.269 -1.324 -0.726 1.103  H111 A1JME 49 
A1JME H121 H17 H 0 0 N N N N N N 37.985 61.757 19.709 -2.678 -2.837 -0.650 H121 A1JME 50 
A1JME H122 H18 H 0 0 N N N N N N 37.922 61.982 21.490 -1.999 -3.078 0.979  H122 A1JME 51 
A1JME H151 H19 H 0 0 N N N N N N 35.615 62.051 18.489 -4.921 -1.144 -0.716 H151 A1JME 52 
A1JME H171 H20 H 0 0 N N N N N N 35.073 63.927 17.006 -3.672 2.351  -0.715 H171 A1JME 53 
A1JME H172 H21 H 0 0 N N N N N N 34.599 65.504 17.723 -4.680 1.162  -1.577 H172 A1JME 54 
A1JME H181 H22 H 0 0 N N N N N N 32.525 64.507 18.609 -5.223 2.278  1.214  H181 A1JME 55 
A1JME H191 H23 H 0 0 N N N N N N 31.868 62.190 18.166 -7.358 1.048  1.028  H191 A1JME 56 
A1JME H202 H24 H 0 0 N N N N N N 33.163 62.476 20.211 -6.446 -1.253 1.241  H202 A1JME 57 
A1JME H201 H25 H 0 0 N N N N N N 33.663 60.934 19.437 -5.422 -0.074 2.099  H201 A1JME 58 
A1JME H231 H26 H 0 0 N N N N N N 34.797 65.926 20.087 -2.511 1.691  1.410  H231 A1JME 59 
A1JME H233 H27 H 0 0 N N N N N N 33.589 64.615 20.306 -4.074 1.156  2.075  H233 A1JME 60 
A1JME H232 H28 H 0 0 N N N N N N 35.118 64.595 21.249 -2.692 0.035  2.037  H232 A1JME 61 
A1JME H242 H29 H 0 0 N N N N N N 40.082 67.184 20.897 1.347  1.235  0.588  H242 A1JME 62 
A1JME H241 H30 H 0 0 N N N N N N 38.604 66.256 21.323 -0.289 0.689  1.028  H241 A1JME 63 
A1JME H243 H31 H 0 0 N N N N N N 40.204 65.734 21.951 1.110  -0.374 1.312  H243 A1JME 64 
A1JME H251 H32 H 0 0 N N N N N N 44.138 64.894 19.982 4.392  -1.584 -0.698 H251 A1JME 65 
A1JME H261 H33 H 0 0 N N N N N N 44.771 67.813 19.292 5.424  1.277  -0.958 H261 A1JME 66 
A1JME H271 H34 H 0 0 N N N N N N 43.771 67.903 21.533 4.432  0.770  1.264  H271 A1JME 67 
A1JME H281 H35 H 0 0 N N N N N N 44.033 65.512 22.167 4.729  -1.718 1.097  H281 A1JME 68 
A1JME H283 H36 H 0 0 N N N N N N 45.794 65.779 22.404 6.478  -1.492 1.338  H283 A1JME 69 
A1JME H282 H37 H 0 0 N N N N N N 44.607 66.626 23.454 5.338  -1.050 2.631  H282 A1JME 70 
A1JME H291 H38 H 0 0 N N N N N N 46.782 68.162 21.350 7.484  0.748  1.238  H291 A1JME 71 
A1JME H302 H39 H 0 0 N N N N N N 46.297 70.598 21.404 5.471  3.042  1.237  H302 A1JME 72 
A1JME H303 H40 H 0 0 N N N N N N 45.477 69.763 20.041 7.240  3.213  1.340  H303 A1JME 73 
A1JME H301 H41 H 0 0 N N N N N N 44.541 70.235 21.500 6.494  2.558  -0.137 H301 A1JME 74 
A1JME H312 H42 H 0 0 N N N N N N 46.804 69.425 23.485 5.479  1.690  3.338  H312 A1JME 75 
A1JME H311 H43 H 0 0 N N N N N N 45.096 68.947 23.770 6.508  0.242  3.460  H311 A1JME 76 
A1JME H313 H44 H 0 0 N N N N N N 46.381 67.693 23.709 7.248  1.861  3.441  H313 A1JME 77 
A1JME H211 H45 H 0 0 N N N N N N 33.046 61.981 16.173 -7.448 0.973  -1.356 H211 A1JME 78 
A1JME H221 H46 H 0 0 N N N N N N 31.593 64.041 16.528 -7.032 3.305  0.040  H221 A1JME 79 
A1JME H321 H47 H 0 0 N N N N N N 46.225 66.081 18.843 6.846  -1.228 -0.595 H321 A1JME 80 
A1JME H331 H48 H 0 0 N N N N N N 44.819 65.456 17.838 4.357  0.250  -2.949 H331 A1JME 81 
# 
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 
A1JME C02 C01  SING N N 1  
A1JME C04 C03  SING N N 2  
A1JME C05 C04  SING N N 3  
A1JME C06 C05  SING N N 4  
A1JME C07 C06  SING N N 5  
A1JME C09 C08  SING N N 6  
A1JME C10 C09  SING N N 7  
A1JME C11 C10  SING N N 8  
A1JME C12 C11  SING N N 9  
A1JME C13 C12  SING N N 10 
A1JME O14 C13  DOUB N N 11 
A1JME C15 C13  SING N N 12 
A1JME C16 C15  SING N N 13 
A1JME C18 C17  SING N N 14 
A1JME C20 C19  SING N N 15 
A1JME O21 C19  SING N N 16 
A1JME C19 C18  SING N N 17 
A1JME O22 C18  SING N N 18 
A1JME C17 C16  SING N N 19 
A1JME C23 C16  SING N N 20 
A1JME C08 C07  SING N N 21 
A1JME C24 C07  SING N N 22 
A1JME C03 C02  SING N N 23 
A1JME C25 C02  SING N N 24 
A1JME C28 C27  SING N N 25 
A1JME C29 C27  SING N N 26 
A1JME C30 C29  SING N N 27 
A1JME C31 C29  SING N N 28 
A1JME C27 C26  SING N N 29 
A1JME O32 C26  SING N N 30 
A1JME C26 C25  SING N N 31 
A1JME O33 C25  SING N N 32 
A1JME C03 C07  SING N N 33 
A1JME C06 C11  SING N N 34 
A1JME C10 C16  SING N N 35 
A1JME C15 C20  SING N N 36 
A1JME C01 H012 SING N N 37 
A1JME C01 H011 SING N N 38 
A1JME C01 H013 SING N N 39 
A1JME C02 H021 SING N N 40 
A1JME C03 H031 SING N N 41 
A1JME C04 H041 SING N N 42 
A1JME C04 H042 SING N N 43 
A1JME C05 H051 SING N N 44 
A1JME C05 H052 SING N N 45 
A1JME C06 H061 SING N N 46 
A1JME C08 H081 SING N N 47 
A1JME C08 H082 SING N N 48 
A1JME C09 H092 SING N N 49 
A1JME C09 H091 SING N N 50 
A1JME C10 H101 SING N N 51 
A1JME C11 H111 SING N N 52 
A1JME C12 H121 SING N N 53 
A1JME C12 H122 SING N N 54 
A1JME C15 H151 SING N N 55 
A1JME C17 H171 SING N N 56 
A1JME C17 H172 SING N N 57 
A1JME C18 H181 SING N N 58 
A1JME C19 H191 SING N N 59 
A1JME C20 H202 SING N N 60 
A1JME C20 H201 SING N N 61 
A1JME C23 H231 SING N N 62 
A1JME C23 H233 SING N N 63 
A1JME C23 H232 SING N N 64 
A1JME C24 H242 SING N N 65 
A1JME C24 H241 SING N N 66 
A1JME C24 H243 SING N N 67 
A1JME C25 H251 SING N N 68 
A1JME C26 H261 SING N N 69 
A1JME C27 H271 SING N N 70 
A1JME C28 H281 SING N N 71 
A1JME C28 H283 SING N N 72 
A1JME C28 H282 SING N N 73 
A1JME C29 H291 SING N N 74 
A1JME C30 H302 SING N N 75 
A1JME C30 H303 SING N N 76 
A1JME C30 H301 SING N N 77 
A1JME C31 H312 SING N N 78 
A1JME C31 H311 SING N N 79 
A1JME C31 H313 SING N N 80 
A1JME O21 H211 SING N N 81 
A1JME O22 H221 SING N N 82 
A1JME O32 H321 SING N N 83 
A1JME O33 H331 SING N N 84 
# 
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 
A1JME InChI            InChI                1.06  "InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1" 
A1JME InChIKey         InChI                1.06  VYUIKSFYFRVQLF-YLNAYWRASA-N                                                                                                                                                                                            
A1JME 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]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C"                                                                                                    
A1JME SMILES           CACTVS               3.385 "CC(C)[CH](C)[CH](O)[CH](O)[CH](C)[CH]1CC[CH]2[CH]3CC(=O)[CH]4C[CH](O)[CH](O)C[C]4(C)[CH]3CC[C]12C"                                                                                                                    
A1JME SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=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"                                                                                              
A1JME SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O"                                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1JME 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{R},3~{S},5~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-17-[(2~{S},3~{R},4~{R},5~{S})-5,6-dimethyl-3,4-bis(oxidanyl)heptan-2-yl]-10,13-dimethyl-2,3-bis(oxidanyl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JME "Create component" 2025-08-06 PDBE 
A1JME "Initial release"  2025-09-03 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1JME 
_pdbx_chem_comp_synonyms.name         "(2~{R},3~{S},5~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-17-[(2~{S},3~{R},4~{R},5~{S})-5,6-dimethyl-3,4-bis(oxidanyl)heptan-2-yl]-10,13-dimethyl-2,3-bis(oxidanyl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
