data_A1JMF
# 
_chem_comp.id                                    A1JMF 
_chem_comp.name                                  Typhasterol 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H48 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(3~{R},5~{S},8~{S},9~{S},10~{R},13~{S},14~{R},17~{R})-17-[(2~{S},3~{R},4~{R},5~{S})-5,6-dimethyl-3,4-bis(oxidanyl)heptan-2-yl]-10,13-dimethyl-3-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                        448.678 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JMF 
_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        9S8S 
_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 
A1JMF C01  C1  C 0 1 N N N N N N 42.446 67.499 19.216 3.131  1.668  1.497  C01  A1JMF 1  
A1JMF C02  C2  C 0 1 N N S N N N 42.714 66.101 19.703 2.820  0.924  0.196  C02  A1JMF 2  
A1JMF C03  C3  C 0 1 N N R N N N 41.508 65.249 19.191 1.548  1.498  -0.429 C03  A1JMF 3  
A1JMF C04  C4  C 0 1 N N N N N N 41.785 63.776 19.289 1.320  0.884  -1.823 C04  A1JMF 4  
A1JMF C05  C5  C 0 1 N N N N N N 40.526 63.022 19.512 -0.020 0.115  -1.754 C05  A1JMF 5  
A1JMF C06  C6  C 0 1 N N R N N N 39.739 63.893 20.422 -0.187 -0.178 -0.251 C06  A1JMF 6  
A1JMF C07  C7  C 0 1 N N S N N N 40.115 65.330 19.917 0.312  1.109  0.426  C07  A1JMF 7  
A1JMF C08  C8  C 0 1 N N N N N N 39.257 65.830 18.692 -0.711 2.235  0.257  C08  A1JMF 8  
A1JMF C09  C9  C 0 1 N N N N N N 37.833 65.640 18.949 -2.079 1.796  0.772  C09  A1JMF 9  
A1JMF C10  C10 C 0 1 N N S N N N 37.503 64.151 19.035 -2.570 0.615  -0.074 C10  A1JMF 10 
A1JMF C11  C11 C 0 1 N N S N N N 38.268 63.412 20.270 -1.604 -0.554 0.112  C11  A1JMF 11 
A1JMF C12  C12 C 0 1 N N N N N N 38.088 61.820 20.170 -2.057 -1.747 -0.739 C12  A1JMF 12 
A1JMF C13  C13 C 0 1 N N N N N N 36.639 61.537 20.195 -3.502 -2.062 -0.421 C13  A1JMF 13 
A1JMF C15  C14 C 0 1 N N S N N N 35.780 62.328 19.181 -4.496 -0.925 -0.472 C15  A1JMF 14 
A1JMF C16  C15 C 0 1 N N R N N N 35.988 63.876 19.154 -3.963 0.211  0.407  C16  A1JMF 15 
A1JMF C17  C16 C 0 1 N N N N N N 35.220 64.554 17.963 -4.926 1.394  0.332  C17  A1JMF 16 
A1JMF C18  C17 C 0 1 N N N N N N 33.734 64.178 17.893 -6.297 0.956  0.858  C18  A1JMF 17 
A1JMF C19  C18 C 0 1 N N R N N N 33.507 62.654 17.950 -6.830 -0.202 0.013  C19  A1JMF 18 
A1JMF C20  C19 C 0 1 N N N N N N 34.270 62.018 19.167 -5.852 -1.379 0.067  C20  A1JMF 19 
A1JMF C22  C20 C 0 1 N N N N N N 35.528 64.544 20.471 -3.879 -0.269 1.857  C22  A1JMF 20 
A1JMF C23  C21 C 0 1 N N N N N N 40.226 66.063 21.183 0.679  0.877  1.892  C23  A1JMF 21 
A1JMF C24  C22 C 0 1 N N R N N N 44.115 65.668 19.161 3.988  1.091  -0.778 C24  A1JMF 22 
A1JMF C25  C23 C 0 1 N N R N N N 45.252 66.730 19.477 5.239  0.433  -0.194 C25  A1JMF 23 
A1JMF C26  C24 C 0 1 N N S N N N 45.280 67.175 20.994 4.997  -1.069 -0.033 C26  A1JMF 24 
A1JMF C27  C25 C 0 1 N N N N N N 45.321 65.927 21.880 4.749  -1.696 -1.407 C27  A1JMF 25 
A1JMF C28  C26 C 0 1 N N N N N N 46.465 68.151 21.321 6.224  -1.718 0.610  C28  A1JMF 26 
A1JMF C29  C27 C 0 1 N N N N N N 46.682 69.226 20.233 6.472  -1.092 1.984  C29  A1JMF 27 
A1JMF C30  C28 C 0 1 N N N N N N 46.328 68.807 22.707 5.982  -3.220 0.771  C30  A1JMF 28 
A1JMF O14  O1  O 0 1 N N N N N N 36.218 60.714 20.991 -3.849 -3.183 -0.135 O14  A1JMF 29 
A1JMF O21  O2  O 0 1 N N N N N N 33.980 62.097 16.751 -6.979 0.228  -1.342 O21  A1JMF 30 
A1JMF O31  O3  O 0 1 N N N N N N 46.456 66.100 19.129 6.345  0.645  -1.074 O31  A1JMF 31 
A1JMF O32  O4  O 0 1 N N N N N N 43.973 65.347 17.812 4.236  2.483  -0.989 O32  A1JMF 32 
A1JMF H012 H1  H 0 0 N N N N N N 43.260 68.163 19.541 2.664  1.148  2.333  H012 A1JMF 33 
A1JMF H013 H2  H 0 0 N N N N N N 42.388 67.500 18.118 4.210  1.703  1.646  H013 A1JMF 34 
A1JMF H011 H3  H 0 0 N N N N N N 41.493 67.856 19.633 2.739  2.683  1.436  H011 A1JMF 35 
A1JMF H021 H4  H 0 0 N N N N N N 42.730 66.082 20.803 2.674  -0.135 0.410  H021 A1JMF 36 
A1JMF H031 H5  H 0 0 N N N N N N 41.346 65.502 18.133 1.624  2.582  -0.504 H031 A1JMF 37 
A1JMF H041 H6  H 0 0 N N N N N N 42.251 63.433 18.354 1.259  1.673  -2.573 H041 A1JMF 38 
A1JMF H042 H7  H 0 0 N N N N N N 42.470 63.592 20.129 2.132  0.200  -2.067 H042 A1JMF 39 
A1JMF H051 H8  H 0 0 N N N N N N 39.992 62.864 18.563 -0.838 0.736  -2.117 H051 A1JMF 40 
A1JMF H052 H9  H 0 0 N N N N N N 40.731 62.049 19.983 0.040  -0.812 -2.324 H052 A1JMF 41 
A1JMF H061 H10 H 0 0 N N N N N N 40.067 63.769 21.464 0.481  -0.993 0.028  H061 A1JMF 42 
A1JMF H082 H11 H 0 0 N N N N N N 39.541 65.260 17.795 -0.380 3.110  0.816  H082 A1JMF 43 
A1JMF H081 H12 H 0 0 N N N N N N 39.454 66.899 18.525 -0.793 2.492  -0.799 H081 A1JMF 44 
A1JMF H091 H13 H 0 0 N N N N N N 37.568 66.126 19.900 -1.995 1.489  1.814  H091 A1JMF 45 
A1JMF H092 H14 H 0 0 N N N N N N 37.253 66.093 18.132 -2.783 2.624  0.690  H092 A1JMF 46 
A1JMF H101 H15 H 0 0 N N N N N N 37.858 63.672 18.111 -2.614 0.908  -1.123 H101 A1JMF 47 
A1JMF H111 H16 H 0 0 N N N N N N 37.738 63.723 21.182 -1.626 -0.863 1.157  H111 A1JMF 48 
A1JMF H122 H17 H 0 0 N N N N N N 38.527 61.450 19.232 -1.963 -1.497 -1.796 H122 A1JMF 49 
A1JMF H121 H18 H 0 0 N N N N N N 38.581 61.332 21.023 -1.435 -2.613 -0.513 H121 A1JMF 50 
A1JMF H151 H19 H 0 0 N N N N N N 36.138 61.990 18.197 -4.607 -0.583 -1.501 H151 A1JMF 51 
A1JMF H172 H20 H 0 0 N N N N N N 35.700 64.249 17.022 -4.546 2.213  0.944  H172 A1JMF 52 
A1JMF H171 H21 H 0 0 N N N N N N 35.297 65.645 18.077 -5.019 1.725  -0.702 H171 A1JMF 53 
A1JMF H182 H22 H 0 0 N N N N N N 33.212 64.644 18.741 -6.201 0.634  1.895  H182 A1JMF 54 
A1JMF H181 H23 H 0 0 N N N N N N 33.317 64.562 16.950 -6.991 1.794  0.801  H181 A1JMF 55 
A1JMF H191 H24 H 0 0 N N N N N N 32.431 62.459 18.073 -7.798 -0.517 0.402  H191 A1JMF 56 
A1JMF H201 H25 H 0 0 N N N N N N 33.827 62.406 20.096 -6.232 -2.198 -0.544 H201 A1JMF 57 
A1JMF H202 H26 H 0 0 N N N N N N 34.140 60.926 19.127 -5.741 -1.714 1.098  H202 A1JMF 58 
A1JMF H223 H27 H 0 0 N N N N N N 35.692 65.630 20.409 -3.497 0.537  2.484  H223 A1JMF 59 
A1JMF H221 H28 H 0 0 N N N N N N 34.458 64.343 20.630 -4.872 -0.558 2.202  H221 A1JMF 60 
A1JMF H222 H29 H 0 0 N N N N N N 36.107 64.134 21.312 -3.209 -1.126 1.918  H222 A1JMF 61 
A1JMF H233 H30 H 0 0 N N N N N N 40.491 67.111 20.979 1.148  1.774  2.296  H233 A1JMF 62 
A1JMF H231 H31 H 0 0 N N N N N N 39.263 66.026 21.714 -0.222 0.650  2.461  H231 A1JMF 63 
A1JMF H232 H32 H 0 0 N N N N N N 41.006 65.602 21.806 1.374  0.040  1.965  H232 A1JMF 64 
A1JMF H241 H33 H 0 0 N N N N N N 44.390 64.754 19.708 3.739  0.619  -1.728 H241 A1JMF 65 
A1JMF H251 H34 H 0 0 N N N N N N 45.079 67.620 18.855 5.459  0.871  0.779  H251 A1JMF 66 
A1JMF H261 H35 H 0 0 N N N N N N 44.341 67.710 21.200 4.126  -1.231 0.602  H261 A1JMF 67 
A1JMF H272 H36 H 0 0 N N N N N N 44.479 65.267 21.624 4.486  -2.747 -1.285 H272 A1JMF 68 
A1JMF H273 H37 H 0 0 N N N N N N 46.268 65.392 21.716 3.932  -1.173 -1.903 H273 A1JMF 69 
A1JMF H271 H38 H 0 0 N N N N N N 45.246 66.225 22.936 5.653  -1.615 -2.011 H271 A1JMF 70 
A1JMF H281 H39 H 0 0 N N N N N N 47.377 67.537 21.348 7.095  -1.557 -0.025 H281 A1JMF 71 
A1JMF H293 H40 H 0 0 N N N N N N 47.522 69.875 20.520 5.601  -1.253 2.619  H293 A1JMF 72 
A1JMF H292 H41 H 0 0 N N N N N N 46.908 68.737 19.274 7.346  -1.554 2.441  H292 A1JMF 73 
A1JMF H291 H42 H 0 0 N N N N N N 45.770 69.832 20.129 6.644  -0.022 1.869  H291 A1JMF 74 
A1JMF H303 H43 H 0 0 N N N N N N 47.182 69.478 22.882 5.806  -3.667 -0.208 H303 A1JMF 75 
A1JMF H302 H44 H 0 0 N N N N N N 45.393 69.386 22.748 6.857  -3.682 1.228  H302 A1JMF 76 
A1JMF H301 H45 H 0 0 N N N N N N 46.310 68.026 23.482 5.111  -3.382 1.406  H301 A1JMF 77 
A1JMF H211 H46 H 0 0 N N N N N N 33.849 61.156 16.765 -7.590 0.969  -1.454 H211 A1JMF 78 
A1JMF H311 H47 H 0 0 N N N N N N 46.425 65.839 18.216 6.218  0.280  -1.960 H311 A1JMF 79 
A1JMF H321 H48 H 0 0 N N N N N N 44.814 65.080 17.459 4.464  2.968  -0.184 H321 A1JMF 80 
# 
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 
A1JMF C02 C01  SING N N 1  
A1JMF C04 C03  SING N N 2  
A1JMF C05 C04  SING N N 3  
A1JMF C06 C05  SING N N 4  
A1JMF C07 C06  SING N N 5  
A1JMF C09 C08  SING N N 6  
A1JMF C10 C09  SING N N 7  
A1JMF C11 C10  SING N N 8  
A1JMF C12 C11  SING N N 9  
A1JMF C13 C12  SING N N 10 
A1JMF O14 C13  DOUB N N 11 
A1JMF C15 C13  SING N N 12 
A1JMF C16 C15  SING N N 13 
A1JMF C18 C17  SING N N 14 
A1JMF C19 C18  SING N N 15 
A1JMF C20 C19  SING N N 16 
A1JMF O21 C19  SING N N 17 
A1JMF C17 C16  SING N N 18 
A1JMF C22 C16  SING N N 19 
A1JMF C08 C07  SING N N 20 
A1JMF C23 C07  SING N N 21 
A1JMF C03 C02  SING N N 22 
A1JMF C24 C02  SING N N 23 
A1JMF C27 C26  SING N N 24 
A1JMF C28 C26  SING N N 25 
A1JMF C29 C28  SING N N 26 
A1JMF C30 C28  SING N N 27 
A1JMF C26 C25  SING N N 28 
A1JMF O31 C25  SING N N 29 
A1JMF C25 C24  SING N N 30 
A1JMF O32 C24  SING N N 31 
A1JMF C03 C07  SING N N 32 
A1JMF C06 C11  SING N N 33 
A1JMF C10 C16  SING N N 34 
A1JMF C15 C20  SING N N 35 
A1JMF C01 H012 SING N N 36 
A1JMF C01 H013 SING N N 37 
A1JMF C01 H011 SING N N 38 
A1JMF C02 H021 SING N N 39 
A1JMF C03 H031 SING N N 40 
A1JMF C04 H041 SING N N 41 
A1JMF C04 H042 SING N N 42 
A1JMF C05 H051 SING N N 43 
A1JMF C05 H052 SING N N 44 
A1JMF C06 H061 SING N N 45 
A1JMF C08 H082 SING N N 46 
A1JMF C08 H081 SING N N 47 
A1JMF C09 H091 SING N N 48 
A1JMF C09 H092 SING N N 49 
A1JMF C10 H101 SING N N 50 
A1JMF C11 H111 SING N N 51 
A1JMF C12 H122 SING N N 52 
A1JMF C12 H121 SING N N 53 
A1JMF C15 H151 SING N N 54 
A1JMF C17 H172 SING N N 55 
A1JMF C17 H171 SING N N 56 
A1JMF C18 H182 SING N N 57 
A1JMF C18 H181 SING N N 58 
A1JMF C19 H191 SING N N 59 
A1JMF C20 H201 SING N N 60 
A1JMF C20 H202 SING N N 61 
A1JMF C22 H223 SING N N 62 
A1JMF C22 H221 SING N N 63 
A1JMF C22 H222 SING N N 64 
A1JMF C23 H233 SING N N 65 
A1JMF C23 H231 SING N N 66 
A1JMF C23 H232 SING N N 67 
A1JMF C24 H241 SING N N 68 
A1JMF C25 H251 SING N N 69 
A1JMF C26 H261 SING N N 70 
A1JMF C27 H272 SING N N 71 
A1JMF C27 H273 SING N N 72 
A1JMF C27 H271 SING N N 73 
A1JMF C28 H281 SING N N 74 
A1JMF C29 H293 SING N N 75 
A1JMF C29 H292 SING N N 76 
A1JMF C29 H291 SING N N 77 
A1JMF C30 H303 SING N N 78 
A1JMF C30 H302 SING N N 79 
A1JMF C30 H301 SING N N 80 
A1JMF O21 H211 SING N N 81 
A1JMF O31 H311 SING N N 82 
A1JMF O32 H321 SING N N 83 
# 
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 
A1JMF InChI            InChI                1.06  "InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21+,22-,23+,25+,26+,27+,28+/m0/s1" 
A1JMF InChIKey         InChI                1.06  SBSXXCCMIWEPEE-UFZNHOCZSA-N                                                                                                                                                                                        
A1JMF 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)CC[C@]4(C)[C@H]3CC[C@]12C"                                                                                                      
A1JMF 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)CC[C]4(C)[CH]3CC[C]12C"                                                                                                                      
A1JMF 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(CC[C@H](C4)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O"                                                                                                  
A1JMF SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(C4)O)C)C)O)O"                                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1JMF 
_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        "(3~{R},5~{S},8~{S},9~{S},10~{R},13~{S},14~{R},17~{R})-17-[(2~{S},3~{R},4~{R},5~{S})-5,6-dimethyl-3,4-bis(oxidanyl)heptan-2-yl]-10,13-dimethyl-3-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 
A1JMF "Create component" 2025-08-06 PDBE 
A1JMF "Initial release"  2025-09-03 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1JMF 
_pdbx_chem_comp_synonyms.name         "(3~{R},5~{S},8~{S},9~{S},10~{R},13~{S},14~{R},17~{R})-17-[(2~{S},3~{R},4~{R},5~{S})-5,6-dimethyl-3,4-bis(oxidanyl)heptan-2-yl]-10,13-dimethyl-3-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         ? 
# 
