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                         "(2~{R},3~{S},5~{R},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" 
_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                        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 C01  C1  C 0 1 N N N N N N -22.324 29.506 96.534  2.553  1.016  1.553  C01  A1JMI 1  
A1JMI C02  C2  C 0 1 N N S N N N -21.417 29.890 95.380  2.605  0.618  0.077  C02  A1JMI 2  
A1JMI C03  C3  C 0 1 N N R N N N -19.985 30.274 95.907  1.324  1.079  -0.621 C03  A1JMI 3  
A1JMI C04  C4  C 0 1 N N N N N N -18.913 30.500 94.798  1.364  0.700  -2.122 C04  A1JMI 4  
A1JMI C05  C5  C 0 1 N N N N N N -18.018 31.676 95.262  0.113  -0.183 -2.385 C05  A1JMI 5  
A1JMI C06  C6  C 0 1 N N S N N N -18.378 31.946 96.758  -0.845 0.238  -1.266 C06  A1JMI 6  
A1JMI C07  C7  C 0 1 N N S N N N -19.899 31.634 96.760  0.116  0.341  -0.051 C07  A1JMI 7  
A1JMI C08  C8  C 0 1 N N N N N N -20.322 31.667 98.222  -0.636 1.035  1.067  C08  A1JMI 8  
A1JMI C09  C9  C 0 1 N N N N N N -19.965 32.992 98.962  -1.804 0.119  1.469  C09  A1JMI 9  
A1JMI C10  C10 C 0 1 N N S N N N -18.515 33.405 98.899  -2.710 -0.182 0.280  C10  A1JMI 10 
A1JMI C11  C11 C 0 1 N N R N N N -18.079 33.321 97.442  -1.918 -0.769 -0.899 C11  A1JMI 11 
A1JMI C12  C12 C 0 1 N N N N N N -16.596 33.628 97.406  -2.866 -0.990 -2.079 C12  A1JMI 12 
A1JMI C13  C13 C 0 1 N N N N N N -16.225 35.029 97.985  -3.970 -1.968 -1.670 C13  A1JMI 13 
A1JMI C14  C14 C 0 1 N N R N N N -16.827 35.372 99.334  -4.754 -1.389 -0.490 C14  A1JMI 14 
A1JMI C15  C15 C 0 1 N N S N N N -18.260 34.860 99.525  -3.806 -1.166 0.691  C15  A1JMI 15 
A1JMI C16  C16 C 0 1 N N N N N N -18.659 34.968 101.019 -4.591 -0.589 1.871  C16  A1JMI 16 
A1JMI C17  C17 C 0 1 N N R N N N -17.657 34.399 101.978 -5.214 0.748  1.462  C17  A1JMI 17 
A1JMI C18  C18 C 0 1 N N S N N N -16.322 35.038 101.685 -6.159 0.529  0.279  C18  A1JMI 18 
A1JMI C19  C19 C 0 1 N N N N N N -15.860 34.763 100.311 -5.377 -0.052 -0.900 C19  A1JMI 19 
A1JMI C22  C20 C 0 1 N N N N N N -18.992 36.000 98.835  -3.171 -2.498 1.096  C22  A1JMI 20 
A1JMI C23  C21 C 0 1 N N N N N N -20.728 32.721 96.101  0.532  -1.061 0.399  C23  A1JMI 21 
A1JMI C24  C22 C 0 1 N N R N N N -21.294 28.811 94.263  3.814  1.279  -0.587 C24  A1JMI 22 
A1JMI C25  C23 C 0 1 N N R N N N -22.677 28.153 93.867  5.093  0.836  0.125  C25  A1JMI 23 
A1JMI C26  C24 C 0 1 N N S N N N -23.530 28.940 92.845  5.221  -0.686 0.045  C26  A1JMI 24 
A1JMI C27  C25 C 0 1 N N N N N N -23.096 28.658 91.450  5.301  -1.114 -1.422 C27  A1JMI 25 
A1JMI C28  C26 C 0 1 N N N N N N -25.030 28.578 93.080  6.490  -1.131 0.775  C28  A1JMI 26 
A1JMI C29  C27 C 0 1 N N N N N N -25.969 29.430 92.256  6.410  -0.703 2.242  C29  A1JMI 27 
A1JMI C30  C28 C 0 1 N N N N N N -25.378 27.086 92.879  6.618  -2.653 0.695  C30  A1JMI 28 
A1JMI O20  O1  O 0 1 N N N N N N -15.428 34.432 102.513 -6.739 1.778  -0.105 O20  A1JMI 29 
A1JMI O21  O2  O 0 1 N N N N N N -17.620 33.010 101.752 -4.180 1.659  1.083  O21  A1JMI 30 
A1JMI O31  O3  O 0 1 N N N N N N -22.318 26.886 93.369  6.223  1.444  -0.503 O31  A1JMI 31 
A1JMI O32  O4  O 0 1 N N N N N N -20.395 27.830 94.665  3.687  2.700  -0.501 O32  A1JMI 32 
A1JMI H011 H1  H 0 0 N N N N N N -23.319 29.241 96.147  1.676  0.568  2.020  H011 A1JMI 33 
A1JMI H012 H2  H 0 0 N N N N N N -21.896 28.643 97.065  3.453  0.663  2.057  H012 A1JMI 34 
A1JMI H013 H3  H 0 0 N N N N N N -22.415 30.355 97.227  2.493  2.102  1.635  H013 A1JMI 35 
A1JMI H021 H4  H 0 0 N N N N N N -21.838 30.792 94.913  2.693  -0.466 -0.004 H021 A1JMI 36 
A1JMI H031 H5  H 0 0 N N N N N N -19.635 29.457 96.555  1.197  2.155  -0.505 H031 A1JMI 37 
A1JMI H041 H6  H 0 0 N N N N N N -18.306 29.592 94.669  1.323  1.599  -2.737 H041 A1JMI 38 
A1JMI H042 H7  H 0 0 N N N N N N -19.403 30.752 93.846  2.272  0.138  -2.342 H042 A1JMI 39 
A1JMI H052 H8  H 0 0 N N N N N N -16.956 31.404 95.170  -0.315 0.036  -3.363 H052 A1JMI 40 
A1JMI H051 H9  H 0 0 N N N N N N -18.221 32.571 94.655  0.364  -1.241 -2.304 H051 A1JMI 41 
A1JMI H061 H10 H 0 0 N N N N N N -17.883 31.169 97.358  -1.294 1.205  -1.495 H061 A1JMI 42 
A1JMI H082 H11 H 0 0 N N N N N N -19.825 30.836 98.744  0.025  1.189  1.919  H082 A1JMI 43 
A1JMI H081 H12 H 0 0 N N N N N N -21.412 31.529 98.269  -1.019 1.994  0.717  H081 A1JMI 44 
A1JMI H092 H13 H 0 0 N N N N N N -20.566 33.799 98.519  -1.405 -0.818 1.859  H092 A1JMI 45 
A1JMI H091 H14 H 0 0 N N N N N N -20.237 32.872 100.021 -2.390 0.608  2.248  H091 A1JMI 46 
A1JMI H101 H15 H 0 0 N N N N N N -17.920 32.686 99.482  -3.176 0.747  -0.051 H101 A1JMI 47 
A1JMI H111 H16 H 0 0 N N N N N N -18.610 34.101 96.876  -1.454 -1.709 -0.599 H111 A1JMI 48 
A1JMI H121 H17 H 0 0 N N N N N N -16.069 32.861 97.992  -3.312 -0.039 -2.370 H121 A1JMI 49 
A1JMI H122 H18 H 0 0 N N N N N N -16.259 33.586 96.360  -2.309 -1.403 -2.920 H122 A1JMI 50 
A1JMI H131 H19 H 0 0 N N N N N N -15.130 35.073 98.084  -4.644 -2.126 -2.511 H131 A1JMI 51 
A1JMI H132 H20 H 0 0 N N N N N N -16.559 35.790 97.264  -3.524 -2.918 -1.378 H132 A1JMI 52 
A1JMI H141 H21 H 0 0 N N N N N N -16.824 36.465 99.458  -5.542 -2.084 -0.201 H141 A1JMI 53 
A1JMI H161 H22 H 0 0 N N N N N N -19.610 34.433 101.159 -5.380 -1.285 2.157  H161 A1JMI 54 
A1JMI H162 H23 H 0 0 N N N N N N -18.798 36.032 101.260 -3.919 -0.434 2.714  H162 A1JMI 55 
A1JMI H171 H24 H 0 0 N N N N N N -17.958 34.626 103.011 -5.772 1.161  2.302  H171 A1JMI 56 
A1JMI H181 H25 H 0 0 N N N N N N -16.380 36.123 101.859 -6.949 -0.164 0.568  H181 A1JMI 57 
A1JMI H192 H26 H 0 0 N N N N N N -14.862 35.202 100.163 -4.588 0.642  -1.190 H192 A1JMI 58 
A1JMI H191 H27 H 0 0 N N N N N N -15.810 33.676 100.150 -6.051 -0.209 -1.742 H191 A1JMI 59 
A1JMI H221 H28 H 0 0 N N N N N N -20.076 35.813 98.867  -2.494 -2.337 1.935  H221 A1JMI 60 
A1JMI H223 H29 H 0 0 N N N N N N -18.768 36.945 99.351  -3.953 -3.198 1.389  H223 A1JMI 61 
A1JMI H222 H30 H 0 0 N N N N N N -18.662 36.067 97.788  -2.614 -2.906 0.253  H222 A1JMI 62 
A1JMI H231 H31 H 0 0 N N N N N N -21.792 32.443 96.134  1.246  -0.983 1.219  H231 A1JMI 63 
A1JMI H232 H32 H 0 0 N N N N N N -20.581 33.670 96.637  -0.347 -1.611 0.734  H232 A1JMI 64 
A1JMI H233 H33 H 0 0 N N N N N N -20.412 32.839 95.054  0.994  -1.588 -0.436 H233 A1JMI 65 
A1JMI H241 H34 H 0 0 N N N N N N -20.908 29.314 93.364  3.860  0.982  -1.635 H241 A1JMI 66 
A1JMI H251 H35 H 0 0 N N N N N N -23.268 28.039 94.788  5.051  1.142  1.171  H251 A1JMI 67 
A1JMI H261 H36 H 0 0 N N N N N N -23.404 30.014 93.047  4.352  -1.149 0.511  H261 A1JMI 68 
A1JMI H271 H37 H 0 0 N N N N N N -22.036 28.928 91.333  5.307  -2.202 -1.484 H271 A1JMI 69 
A1JMI H272 H38 H 0 0 N N N N N N -23.227 27.587 91.235  4.438  -0.724 -1.962 H272 A1JMI 70 
A1JMI H273 H39 H 0 0 N N N N N N -23.704 29.250 90.750  6.216  -0.720 -1.866 H273 A1JMI 71 
A1JMI H281 H40 H 0 0 N N N N N N -25.239 28.806 94.136  7.359  -0.668 0.309  H281 A1JMI 72 
A1JMI H293 H41 H 0 0 N N N N N N -27.008 29.133 92.460  7.313  -1.019 2.763  H293 A1JMI 73 
A1JMI H291 H42 H 0 0 N N N N N N -25.831 30.489 92.521  6.318  0.382  2.300  H291 A1JMI 74 
A1JMI H292 H43 H 0 0 N N N N N N -25.750 29.288 91.187  5.540  -1.166 2.709  H292 A1JMI 75 
A1JMI H302 H44 H 0 0 N N N N N N -26.451 26.931 93.066  6.675  -2.958 -0.350 H302 A1JMI 76 
A1JMI H301 H45 H 0 0 N N N N N N -25.139 26.790 91.847  7.522  -2.970 1.215  H301 A1JMI 77 
A1JMI H303 H46 H 0 0 N N N N N N -24.792 26.475 93.581  5.748  -3.116 1.161  H303 A1JMI 78 
A1JMI H201 H47 H 0 0 N N N N N N -15.682 34.580 103.416 -7.251 2.205  0.595  H201 A1JMI 79 
A1JMI H211 H48 H 0 0 N N N N N N -16.993 32.609 102.343 -4.503 2.529  0.811  H211 A1JMI 80 
A1JMI H311 H49 H 0 0 N N N N N N -21.796 26.427 94.017  6.324  1.215  -1.438 H311 A1JMI 81 
A1JMI H321 H50 H 0 0 N N N N N N -20.319 27.171 93.985  3.640  3.036  0.405  H321 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 C02 C01  SING N N 1  
A1JMI C04 C03  SING N N 2  
A1JMI C05 C04  SING N N 3  
A1JMI C06 C05  SING N N 4  
A1JMI C07 C06  SING N N 5  
A1JMI C09 C08  SING N N 6  
A1JMI C10 C09  SING N N 7  
A1JMI C11 C10  SING N N 8  
A1JMI C12 C11  SING N N 9  
A1JMI C13 C12  SING N N 10 
A1JMI C14 C13  SING N N 11 
A1JMI C15 C14  SING N N 12 
A1JMI C17 C16  SING N N 13 
A1JMI C19 C18  SING N N 14 
A1JMI O20 C18  SING N N 15 
A1JMI C18 C17  SING N N 16 
A1JMI O21 C17  SING N N 17 
A1JMI C16 C15  SING N N 18 
A1JMI C22 C15  SING N N 19 
A1JMI C08 C07  SING N N 20 
A1JMI C23 C07  SING N N 21 
A1JMI C03 C02  SING N N 22 
A1JMI C24 C02  SING N N 23 
A1JMI C27 C26  SING N N 24 
A1JMI C28 C26  SING N N 25 
A1JMI C29 C28  SING N N 26 
A1JMI C30 C28  SING N N 27 
A1JMI C26 C25  SING N N 28 
A1JMI O31 C25  SING N N 29 
A1JMI C25 C24  SING N N 30 
A1JMI O32 C24  SING N N 31 
A1JMI C03 C07  SING N N 32 
A1JMI C06 C11  SING N N 33 
A1JMI C10 C15  SING N N 34 
A1JMI C14 C19  SING N N 35 
A1JMI C01 H011 SING N N 36 
A1JMI C01 H012 SING N N 37 
A1JMI C01 H013 SING N N 38 
A1JMI C02 H021 SING N N 39 
A1JMI C03 H031 SING N N 40 
A1JMI C04 H041 SING N N 41 
A1JMI C04 H042 SING N N 42 
A1JMI C05 H052 SING N N 43 
A1JMI C05 H051 SING N N 44 
A1JMI C06 H061 SING N N 45 
A1JMI C08 H082 SING N N 46 
A1JMI C08 H081 SING N N 47 
A1JMI C09 H092 SING N N 48 
A1JMI C09 H091 SING N N 49 
A1JMI C10 H101 SING N N 50 
A1JMI C11 H111 SING N N 51 
A1JMI C12 H121 SING N N 52 
A1JMI C12 H122 SING N N 53 
A1JMI C13 H131 SING N N 54 
A1JMI C13 H132 SING N N 55 
A1JMI C14 H141 SING N N 56 
A1JMI C16 H161 SING N N 57 
A1JMI C16 H162 SING N N 58 
A1JMI C17 H171 SING N N 59 
A1JMI C18 H181 SING N N 60 
A1JMI C19 H192 SING N N 61 
A1JMI C19 H191 SING N N 62 
A1JMI C22 H221 SING N N 63 
A1JMI C22 H223 SING N N 64 
A1JMI C22 H222 SING N N 65 
A1JMI C23 H231 SING N N 66 
A1JMI C23 H232 SING N N 67 
A1JMI C23 H233 SING N N 68 
A1JMI C24 H241 SING N N 69 
A1JMI C25 H251 SING N N 70 
A1JMI C26 H261 SING N N 71 
A1JMI C27 H271 SING N N 72 
A1JMI C27 H272 SING N N 73 
A1JMI C27 H273 SING N N 74 
A1JMI C28 H281 SING N N 75 
A1JMI C29 H293 SING N N 76 
A1JMI C29 H291 SING N N 77 
A1JMI C29 H292 SING N N 78 
A1JMI C30 H302 SING N N 79 
A1JMI C30 H301 SING N N 80 
A1JMI C30 H303 SING N N 81 
A1JMI O20 H201 SING N N 82 
A1JMI O21 H211 SING N N 83 
A1JMI O31 H311 SING N N 84 
A1JMI O32 H321 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-CDFVIHFYSA-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~{R},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" 
# 
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 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1JMI 
_pdbx_chem_comp_synonyms.name         "(2~{R},3~{S},5~{R},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.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
