data_A1JMI
# 
_chem_comp.id                                    A1JMI 
_chem_comp.name                                  6-deoxocastasterone 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H50 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(2R,3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3R,4R,5S)-5,6-dimethyl-3,4-bis(oxidanyl)heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-06 
_chem_comp.pdbx_modified_date                    2026-02-08 
_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                        450.694 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JMI 
_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        9S9A 
_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 
A1JMI C10 C1  C 0 1 N N S N N N -20.162 31.935 96.851  0.366  -0.404 -0.614 C10 A1JMI 1  
A1JMI C13 C2  C 0 1 N N S N N N -18.019 34.460 99.906  -3.761 0.307  0.211  C13 A1JMI 2  
A1JMI C15 C3  C 0 1 N N R N N N -17.359 34.996 102.324 -5.811 1.703  -0.100 C15 A1JMI 3  
A1JMI C20 C4  C 0 1 N N N N N N -25.147 27.343 93.160  6.259  2.752  0.367  C20 A1JMI 4  
A1JMI C21 C5  C 0 1 N N N N N N -24.561 28.524 92.409  6.423  1.476  1.195  C21 A1JMI 5  
A1JMI C22 C6  C 0 1 N N N N N N -25.670 29.524 92.119  6.376  1.824  2.684  C22 A1JMI 6  
A1JMI C24 C7  C 0 1 N N R N N N -22.443 28.225 93.873  5.337  0.154  -0.626 C24 A1JMI 7  
A1JMI C28 C8  C 0 1 N N N N N N -22.386 29.754 96.623  2.747  1.162  -1.581 C28 A1JMI 8  
A1JMI C11 C9  C 0 1 N N N N N N -21.212 32.975 96.402  0.572  0.507  0.597  C11 A1JMI 9  
A1JMI C12 C10 C 0 1 N N S N N N -18.716 32.433 96.645  -0.498 -1.629 -0.208 C12 A1JMI 10 
A1JMI C14 C11 C 0 1 N N N N N N -18.934 35.692 99.794  -3.332 1.189  1.385  C14 A1JMI 11 
A1JMI C16 C12 C 0 1 N N S N N N -15.945 35.359 101.898 -6.675 0.550  0.414  C16 A1JMI 12 
A1JMI C19 C13 C 0 1 N N R N N N -20.156 30.725 95.870  1.695  -1.033 -1.019 C19 A1JMI 13 
A1JMI C27 C14 C 0 1 N N S N N N -21.485 30.061 95.437  2.851  -0.083 -0.698 C27 A1JMI 14 
A1JMI C1  C15 C 0 1 N N N N N N -18.558 32.484 95.128  0.490  -2.441 0.636  C1  A1JMI 15 
A1JMI C17 C16 C 0 1 N N S N N N -16.558 34.816 99.520  -4.626 -0.845 0.727  C17 A1JMI 16 
A1JMI C18 C17 C 0 1 N N N N N N -16.432 35.229 98.058  -3.822 -1.680 1.726  C18 A1JMI 17 
A1JMI C2  C18 C 0 1 N N N N N N -16.889 34.093 97.151  -2.588 -2.242 1.020  C2  A1JMI 18 
A1JMI C23 C19 C 0 1 N N R N N N -21.209 28.848 94.541  4.181  -0.789 -0.966 C23 A1JMI 19 
A1JMI C25 C20 C 0 1 N N S N N N -23.379 29.191 93.138  5.290  0.503  0.863  C25 A1JMI 20 
A1JMI C26 C21 C 0 1 N N N N N N -22.567 30.069 92.193  5.454  -0.773 1.691  C26 A1JMI 21 
A1JMI C3  C22 C 0 1 N N N N N N -20.308 31.622 98.344  -0.386 0.344  -1.697 C3  A1JMI 22 
A1JMI C4  C23 C 0 1 N N N N N N -19.346 31.251 94.649  1.812  -2.325 -0.172 C4  A1JMI 23 
A1JMI C5  C24 C 0 1 N N N N N N -19.920 32.817 99.228  -1.687 0.873  -1.069 C5  A1JMI 24 
A1JMI C6  C25 C 0 1 N N N N N N -17.999 33.997 101.377 -4.566 1.140  -0.788 C6  A1JMI 25 
A1JMI C7  C26 C 0 1 N N N N N N -15.918 35.844 100.450 -5.870 -0.282 1.416  C7  A1JMI 26 
A1JMI C8  C27 C 0 1 N N R N N N -18.318 33.659 97.460  -1.721 -1.090 0.511  C8  A1JMI 27 
A1JMI C9  C28 C 0 1 N N S N N N -18.494 33.320 98.959  -2.521 -0.259 -0.481 C9  A1JMI 28 
A1JMI O1  O1  O 0 1 N N N N N N -17.322 34.432 103.640 -6.562 2.481  -1.035 O1  A1JMI 29 
A1JMI O2  O2  O 0 1 N N N N N N -15.070 34.224 102.004 -7.069 -0.276 -0.683 O2  A1JMI 30 
A1JMI O3  O3  O 0 1 N N N N N N -20.572 27.799 95.270  4.256  -1.156 -2.345 O3  A1JMI 31 
A1JMI O4  O4  O 0 1 N N N N N N -21.964 27.265 92.930  6.578  -0.486 -0.927 O4  A1JMI 32 
A1JMI H24 H1  H 0 1 N N N N N N -17.968 35.912 102.330 -5.510 2.333  0.737  H24 A1JMI 33 
A1JMI H34 H2  H 0 1 N N N N N N -25.982 26.919 92.583  5.301  3.216  0.601  H34 A1JMI 34 
A1JMI H32 H3  H 0 1 N N N N N N -24.371 26.576 93.300  7.067  3.445  0.604  H32 A1JMI 35 
A1JMI H33 H4  H 0 1 N N N N N N -25.512 27.678 94.142  6.293  2.503  -0.694 H33 A1JMI 36 
A1JMI H35 H5  H 0 1 N N N N N N -24.186 28.153 91.444  7.381  1.011  0.961  H35 A1JMI 37 
A1JMI H38 H6  H 0 1 N N N N N N -25.255 30.385 91.574  7.183  2.517  2.921  H38 A1JMI 38 
A1JMI H36 H7  H 0 1 N N N N N N -26.447 29.043 91.507  5.418  2.289  2.918  H36 A1JMI 39 
A1JMI H37 H8  H 0 1 N N N N N N -26.111 29.868 93.066  6.493  0.915  3.274  H37 A1JMI 40 
A1JMI H41 H9  H 0 1 N N N N N N -23.027 27.712 94.651  5.246  1.067  -1.216 H41 A1JMI 41 
A1JMI H50 H10 H 0 1 N N N N N N -23.315 29.285 96.267  1.766  1.620  -1.450 H50 A1JMI 42 
A1JMI H48 H11 H 0 1 N N N N N N -21.868 29.067 97.309  3.521  1.875  -1.296 H48 A1JMI 43 
A1JMI H49 H12 H 0 1 N N N N N N -22.627 30.688 97.152  2.880  0.879  -2.625 H49 A1JMI 44 
A1JMI H18 H13 H 0 1 N N N N N N -21.087 33.183 95.329  1.017  -0.065 1.411  H18 A1JMI 45 
A1JMI H19 H14 H 0 1 N N N N N N -22.222 32.578 96.584  1.235  1.328  0.325  H19 A1JMI 46 
A1JMI H17 H15 H 0 1 N N N N N N -21.075 33.905 96.974  -0.389 0.908  0.918  H17 A1JMI 47 
A1JMI H20 H16 H 0 1 N N N N N N -18.066 31.616 96.990  -0.797 -2.194 -1.092 H20 A1JMI 48 
A1JMI H23 H17 H 0 1 N N N N N N -18.960 36.036 98.750  -2.758 0.595  2.096  H23 A1JMI 49 
A1JMI H21 H18 H 0 1 N N N N N N -19.951 35.424 100.117 -2.716 2.010  1.017  H21 A1JMI 50 
A1JMI H22 H19 H 0 1 N N N N N N -18.546 36.497 100.436 -4.216 1.592  1.879  H22 A1JMI 51 
A1JMI H26 H20 H 0 1 N N N N N N -15.581 36.170 102.545 -7.562 0.951  0.905  H26 A1JMI 52 
A1JMI H31 H21 H 0 1 N N N N N N -19.546 29.940 96.340  1.690  -1.276 -2.081 H31 A1JMI 53 
A1JMI H47 H22 H 0 1 N N N N N N -22.016 30.798 94.816  2.800  0.210  0.351  H47 A1JMI 54 
A1JMI H1  H23 H 0 1 N N N N N N -18.987 33.410 94.718  0.603  -2.001 1.626  H1  A1JMI 55 
A1JMI H2  H24 H 0 1 N N N N N N -17.499 32.412 94.839  0.172  -3.481 0.708  H2  A1JMI 56 
A1JMI H28 H25 H 0 1 N N N N N N -15.977 33.889 99.633  -4.930 -1.474 -0.110 H28 A1JMI 57 
A1JMI H29 H26 H 0 1 N N N N N N -15.382 35.470 97.837  -3.520 -1.052 2.564  H29 A1JMI 58 
A1JMI H30 H27 H 0 1 N N N N N N -17.058 36.115 97.875  -4.439 -2.501 2.092  H30 A1JMI 59 
A1JMI H4  H28 H 0 1 N N N N N N -16.218 33.233 97.292  -2.022 -2.831 1.742  H4  A1JMI 60 
A1JMI H3  H29 H 0 1 N N N N N N -16.838 34.430 96.105  -2.880 -2.875 0.183  H3  A1JMI 61 
A1JMI H39 H30 H 0 1 N N N N N N -20.534 29.180 93.738  4.249  -1.684 -0.347 H39 A1JMI 62 
A1JMI H43 H31 H 0 1 N N N N N N -23.812 29.856 93.900  4.332  0.967  1.097  H43 A1JMI 63 
A1JMI H44 H32 H 0 1 N N N N N N -21.733 30.529 92.744  5.332  -0.539 2.748  H44 A1JMI 64 
A1JMI H45 H33 H 0 1 N N N N N N -22.169 29.454 91.372  4.699  -1.500 1.390  H45 A1JMI 65 
A1JMI H46 H34 H 0 1 N N N N N N -23.213 30.858 91.780  6.447  -1.190 1.523  H46 A1JMI 66 
A1JMI H5  H35 H 0 1 N N N N N N -21.355 31.355 98.549  0.216  1.177  -2.059 H5  A1JMI 67 
A1JMI H6  H36 H 0 1 N N N N N N -19.657 30.771 98.593  -0.620 -0.331 -2.520 H6  A1JMI 68 
A1JMI H8  H37 H 0 1 N N N N N N -20.030 31.533 93.835  1.929  -3.191 -0.824 H8  A1JMI 69 
A1JMI H7  H38 H 0 1 N N N N N N -18.653 30.475 94.293  2.660  -2.251 0.508  H7  A1JMI 70 
A1JMI H10 H39 H 0 1 N N N N N N -20.625 33.640 99.036  -1.439 1.581  -0.278 H10 A1JMI 71 
A1JMI H9  H40 H 0 1 N N N N N N -19.992 32.512 100.282 -2.270 1.386  -1.834 H9  A1JMI 72 
A1JMI H12 H41 H 0 1 N N N N N N -19.036 33.827 101.701 -3.951 1.962  -1.155 H12 A1JMI 73 
A1JMI H11 H42 H 0 1 N N N N N N -17.437 33.053 101.436 -4.867 0.511  -1.626 H11 A1JMI 74 
A1JMI H14 H43 H 0 1 N N N N N N -14.874 36.006 100.144 -5.569 0.349  2.252  H14 A1JMI 75 
A1JMI H13 H44 H 0 1 N N N N N N -16.473 36.791 100.377 -6.485 -1.103 1.783  H13 A1JMI 76 
A1JMI H15 H45 H 0 1 N N N N N N -18.999 34.485 97.209  -1.410 -0.465 1.347  H15 A1JMI 77 
A1JMI H16 H46 H 0 1 N N N N N N -17.828 32.467 99.157  -2.851 -0.910 -1.291 H16 A1JMI 78 
A1JMI H25 H47 H 0 1 N N N N N N -16.923 35.051 104.239 -7.367 2.869  -0.666 H25 A1JMI 79 
A1JMI H27 H48 H 0 1 N N N N N N -15.071 33.905 102.899 -7.583 0.186  -1.359 H27 A1JMI 80 
A1JMI H40 H49 H 0 1 N N N N N N -20.413 27.062 94.692  4.202  -0.408 -2.955 H40 A1JMI 81 
A1JMI H42 H50 H 0 1 N N N N N N -22.701 26.855 92.493  6.727  -1.306 -0.437 H42 A1JMI 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 
A1JMI C1  C12 SING N N 1  
A1JMI C1  C4  SING N N 2  
A1JMI C2  C8  SING N N 3  
A1JMI C2  C18 SING N N 4  
A1JMI C3  C10 SING N N 5  
A1JMI C3  C5  SING N N 6  
A1JMI C4  C19 SING N N 7  
A1JMI C5  C9  SING N N 8  
A1JMI C6  C13 SING N N 9  
A1JMI C6  C15 SING N N 10 
A1JMI C7  C17 SING N N 11 
A1JMI C7  C16 SING N N 12 
A1JMI C8  C12 SING N N 13 
A1JMI C8  C9  SING N N 14 
A1JMI C9  C13 SING N N 15 
A1JMI C10 C12 SING N N 16 
A1JMI C10 C19 SING N N 17 
A1JMI C10 C11 SING N N 18 
A1JMI C13 C17 SING N N 19 
A1JMI C13 C14 SING N N 20 
A1JMI C15 C16 SING N N 21 
A1JMI C15 O1  SING N N 22 
A1JMI C16 O2  SING N N 23 
A1JMI C17 C18 SING N N 24 
A1JMI C19 C27 SING N N 25 
A1JMI C20 C21 SING N N 26 
A1JMI C21 C25 SING N N 27 
A1JMI C21 C22 SING N N 28 
A1JMI C23 C27 SING N N 29 
A1JMI C23 C24 SING N N 30 
A1JMI C23 O3  SING N N 31 
A1JMI C24 C25 SING N N 32 
A1JMI C24 O4  SING N N 33 
A1JMI C25 C26 SING N N 34 
A1JMI C27 C28 SING N N 35 
A1JMI C15 H24 SING N N 36 
A1JMI C20 H34 SING N N 37 
A1JMI C20 H32 SING N N 38 
A1JMI C20 H33 SING N N 39 
A1JMI C21 H35 SING N N 40 
A1JMI C22 H38 SING N N 41 
A1JMI C22 H36 SING N N 42 
A1JMI C22 H37 SING N N 43 
A1JMI C24 H41 SING N N 44 
A1JMI C28 H50 SING N N 45 
A1JMI C28 H48 SING N N 46 
A1JMI C28 H49 SING N N 47 
A1JMI C11 H18 SING N N 48 
A1JMI C11 H19 SING N N 49 
A1JMI C11 H17 SING N N 50 
A1JMI C12 H20 SING N N 51 
A1JMI C14 H23 SING N N 52 
A1JMI C14 H21 SING N N 53 
A1JMI C14 H22 SING N N 54 
A1JMI C16 H26 SING N N 55 
A1JMI C19 H31 SING N N 56 
A1JMI C27 H47 SING N N 57 
A1JMI C1  H1  SING N N 58 
A1JMI C1  H2  SING N N 59 
A1JMI C17 H28 SING N N 60 
A1JMI C18 H29 SING N N 61 
A1JMI C18 H30 SING N N 62 
A1JMI C2  H4  SING N N 63 
A1JMI C2  H3  SING N N 64 
A1JMI C23 H39 SING N N 65 
A1JMI C25 H43 SING N N 66 
A1JMI C26 H44 SING N N 67 
A1JMI C26 H45 SING N N 68 
A1JMI C26 H46 SING N N 69 
A1JMI C3  H5  SING N N 70 
A1JMI C3  H6  SING N N 71 
A1JMI C4  H8  SING N N 72 
A1JMI C4  H7  SING N N 73 
A1JMI C5  H10 SING N N 74 
A1JMI C5  H9  SING N N 75 
A1JMI C6  H12 SING N N 76 
A1JMI C6  H11 SING N N 77 
A1JMI C7  H14 SING N N 78 
A1JMI C7  H13 SING N N 79 
A1JMI C8  H15 SING N N 80 
A1JMI C9  H16 SING N N 81 
A1JMI O1  H25 SING N N 82 
A1JMI O2  H27 SING N N 83 
A1JMI O3  H40 SING N N 84 
A1JMI O4  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 
A1JMI InChI            InChI                1.06  "InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1" 
A1JMI InChIKey         InChI                1.06  VXBLCLVRWCLEOX-BFYSZXNBSA-N                                                                                                                                                                                   
A1JMI 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[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C"                                                                                               
A1JMI SMILES           CACTVS               3.385 "CC(C)[CH](C)[CH](O)[CH](O)[CH](C)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)[CH](O)C[C]4(C)[CH]3CC[C]12C"                                                                                                               
A1JMI 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[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"                                                                                         
A1JMI SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2CCC4C3(CC(C(C4)O)O)C)C)O)O"                                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1JMI 
_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~{R},9~{S},10~{S},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-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-2,3-diol" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1JMI 
_pdbx_chem_comp_synonyms.name         "(2R,3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3R,4R,5S)-5,6-dimethyl-3,4-bis(oxidanyl)heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JMI "Create component"   2025-08-06 PDBE 
A1JMI "Initial release"    2025-09-03 RCSB 
A1JMI "Modify coordinates" 2026-02-08 PDBE 
# 
