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                         "(3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-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                    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                        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 C1  C1  C 0 1 N N R N N N 41.788 64.944 19.486 -1.599 -0.751 1.258  C1  A1JMF 1  
A1JMF C10 C2  C 0 1 N N N N N N 45.114 66.350 22.247 -5.289 -1.221 -1.551 C10 A1JMF 2  
A1JMF C11 C3  C 0 1 N N N N N N 33.569 64.291 18.864 5.723  2.234  -0.059 C11 A1JMF 3  
A1JMF C12 C4  C 0 1 N N R N N N 33.362 62.811 18.636 6.699  1.088  -0.331 C12 A1JMF 4  
A1JMF C13 C5  C 0 1 N N N N N N 34.220 62.010 19.603 5.989  -0.025 -1.107 C13 A1JMF 5  
A1JMF C14 C6  C 0 1 N N S N N N 35.697 62.372 19.406 4.808  -0.534 -0.280 C14 A1JMF 6  
A1JMF C15 C7  C 0 1 N N R N N N 35.982 63.888 19.653 3.826  0.619  -0.048 C15 A1JMF 7  
A1JMF C16 C8  C 0 1 N N N N N N 35.044 64.675 18.720 4.528  1.720  0.747  C16 A1JMF 8  
A1JMF C17 C9  C 0 1 N N N N N N 36.632 61.518 20.221 4.080  -1.631 -1.020 C17 A1JMF 9  
A1JMF C18 C10 C 0 1 N N N N N N 38.102 61.781 19.984 2.774  -2.125 -0.436 C18 A1JMF 10 
A1JMF C19 C11 C 0 1 N N S N N N 38.431 63.276 20.159 1.862  -0.924 -0.161 C19 A1JMF 11 
A1JMF C2  C12 C 0 1 N N S N N N 42.757 66.111 19.764 -2.777 0.085  0.752  C2  A1JMF 12 
A1JMF C20 C13 C 0 1 N N S N N N 37.475 64.142 19.311 2.607  0.100  0.712  C20 A1JMF 13 
A1JMF C21 C14 C 0 1 N N S N N N 39.871 63.577 19.759 0.641  -1.378 0.618  C21 A1JMF 14 
A1JMF C22 C15 C 0 1 N N S N N N 40.296 65.049 19.923 -0.280 -0.142 0.793  C22 A1JMF 15 
A1JMF C23 C16 C 0 1 N N N N N N 39.366 65.860 19.016 0.409  0.797  1.765  C23 A1JMF 16 
A1JMF C24 C17 C 0 1 N N N N N N 37.884 65.624 19.349 1.708  1.272  1.094  C24 A1JMF 17 
A1JMF C25 C18 C 0 1 N N N N N N 35.661 64.277 21.108 3.380  1.186  -1.397 C25 A1JMF 18 
A1JMF C26 C19 C 0 1 N N N N N N 40.992 62.782 20.427 -0.287 -2.359 -0.106 C26 A1JMF 19 
A1JMF C27 C20 C 0 1 N N N N N N 42.258 63.607 20.125 -1.639 -2.168 0.633  C27 A1JMF 20 
A1JMF C28 C21 C 0 1 N N N N N N 40.199 65.528 21.388 -0.477 0.554  -0.556 C28 A1JMF 21 
A1JMF C3  C22 C 0 1 N N R N N N 44.204 65.737 19.416 -4.089 -0.621 1.098  C3  A1JMF 22 
A1JMF C4  C23 C 0 1 N N R N N N 45.260 66.798 19.763 -5.263 0.174  0.522  C4  A1JMF 23 
A1JMF C5  C24 C 0 1 N N S N N N 45.192 67.417 21.164 -5.159 0.202  -1.004 C5  A1JMF 24 
A1JMF C6  C25 C 0 1 N N N N N N 46.321 68.419 21.451 -6.281 1.072  -1.575 C6  A1JMF 25 
A1JMF C7  C26 C 0 1 N N N N N N 46.668 69.315 20.267 -6.152 2.495  -1.029 C7  A1JMF 26 
A1JMF C8  C27 C 0 1 N N N N N N 42.323 67.397 19.068 -2.747 1.462  1.417  C8  A1JMF 27 
A1JMF C9  C28 C 0 1 N N N N N N 45.997 69.327 22.635 -6.178 1.100  -3.102 C9  A1JMF 28 
A1JMF O1  O1  O 0 1 N N N N N N 44.288 65.447 18.021 -4.223 -0.707 2.518  O1  A1JMF 29 
A1JMF O2  O2  O 0 1 N N N N N N 46.551 66.215 19.563 -6.492 -0.447 0.905  O2  A1JMF 30 
A1JMF O3  O3  O 0 1 N N N N N N 36.237 60.684 21.008 4.524  -2.098 -2.041 O3  A1JMF 31 
A1JMF O4  O4  O 0 1 N N N N N N 33.725 62.461 17.287 7.180  0.569  0.910  O4  A1JMF 32 
A1JMF H1  H1  H 0 1 N N N N N N 41.785 64.788 18.397 -1.623 -0.815 2.346  H1  A1JMF 33 
A1JMF H18 H2  H 0 1 N N N N N N 45.067 66.832 23.235 -6.288 -1.602 -1.339 H18 A1JMF 34 
A1JMF H19 H3  H 0 1 N N N N N N 44.213 65.738 22.094 -5.123 -1.213 -2.628 H19 A1JMF 35 
A1JMF H20 H4  H 0 1 N N N N N N 46.006 65.709 22.194 -4.547 -1.862 -1.074 H20 A1JMF 36 
A1JMF H22 H5  H 0 1 N N N N N N 32.979 64.853 18.126 6.232  3.016  0.505  H22 A1JMF 37 
A1JMF H21 H6  H 0 1 N N N N N N 33.229 64.548 19.878 5.372  2.643  -1.006 H21 A1JMF 38 
A1JMF H23 H7  H 0 1 N N N N N N 32.304 62.567 18.815 7.539  1.459  -0.918 H23 A1JMF 39 
A1JMF H24 H8  H 0 1 N N N N N N 33.921 62.243 20.636 5.626  0.367  -2.058 H24 A1JMF 40 
A1JMF H25 H9  H 0 1 N N N N N N 34.079 60.936 19.414 6.685  -0.843 -1.291 H25 A1JMF 41 
A1JMF H26 H10 H 0 1 N N N N N N 35.929 62.182 18.348 5.168  -0.907 0.678  H26 A1JMF 42 
A1JMF H27 H11 H 0 1 N N N N N N 35.352 64.489 17.680 4.876  1.317  1.699  H27 A1JMF 43 
A1JMF H28 H12 H 0 1 N N N N N N 35.148 65.746 18.946 3.831  2.538  0.929  H28 A1JMF 44 
A1JMF H29 H13 H 0 1 N N N N N N 38.693 61.196 20.704 2.288  -2.796 -1.145 H29 A1JMF 45 
A1JMF H30 H14 H 0 1 N N N N N N 38.362 61.473 18.961 2.969  -2.655 0.496  H30 A1JMF 46 
A1JMF H31 H15 H 0 1 N N N N N N 38.296 63.542 21.218 1.562  -0.462 -1.101 H31 A1JMF 47 
A1JMF H2  H16 H 0 1 N N N N N N 42.726 66.302 20.847 -2.701 0.202  -0.329 H2  A1JMF 48 
A1JMF H32 H17 H 0 1 N N N N N N 37.608 63.814 18.270 2.941  -0.391 1.626  H32 A1JMF 49 
A1JMF H33 H18 H 0 1 N N N N N N 39.942 63.359 18.683 0.938  -1.771 1.591  H33 A1JMF 50 
A1JMF H34 H19 H 0 1 N N N N N N 39.592 66.929 19.141 -0.234 1.651  1.976  H34 A1JMF 51 
A1JMF H35 H20 H 0 1 N N N N N N 39.546 65.567 17.971 0.641  0.268  2.690  H35 A1JMF 52 
A1JMF H36 H21 H 0 1 N N N N N N 37.271 66.173 18.619 2.246  1.923  1.783  H36 A1JMF 53 
A1JMF H37 H22 H 0 1 N N N N N N 37.688 66.014 20.359 1.458  1.836  0.196  H37 A1JMF 54 
A1JMF H39 H23 H 0 1 N N N N N N 35.869 65.347 21.257 2.892  0.402  -1.977 H39 A1JMF 55 
A1JMF H40 H24 H 0 1 N N N N N N 34.599 64.078 21.315 2.681  2.006  -1.234 H40 A1JMF 56 
A1JMF H38 H25 H 0 1 N N N N N N 36.285 63.684 21.792 4.249  1.552  -1.942 H38 A1JMF 57 
A1JMF H42 H26 H 0 1 N N N N N N 40.825 62.704 21.511 -0.383 -2.093 -1.159 H42 A1JMF 58 
A1JMF H43 H27 H 0 1 N N N N N N 41.069 61.774 19.994 0.071  -3.382 0.003  H43 A1JMF 59 
A1JMF H44 H28 H 0 1 N N N N N N 42.906 63.061 19.424 -1.747 -2.919 1.416  H44 A1JMF 60 
A1JMF H45 H29 H 0 1 N N N N N N 42.810 63.806 21.056 -2.466 -2.242 -0.073 H45 A1JMF 61 
A1JMF H48 H30 H 0 1 N N N N N N 39.141 65.597 21.682 -1.137 1.412  -0.430 H48 A1JMF 62 
A1JMF H46 H31 H 0 1 N N N N N N 40.716 64.811 22.043 0.488  0.891  -0.935 H46 A1JMF 63 
A1JMF H47 H32 H 0 1 N N N N N N 40.671 66.517 21.482 -0.921 -0.146 -1.264 H47 A1JMF 64 
A1JMF H3  H33 H 0 1 N N N N N N 44.454 64.827 19.982 -4.086 -1.624 0.672  H3  A1JMF 65 
A1JMF H4  H34 H 0 1 N N N N N N 45.138 67.620 19.042 -5.236 1.193  0.907  H4  A1JMF 66 
A1JMF H5  H35 H 0 1 N N N N N N 44.251 67.984 21.211 -4.194 0.617  -1.295 H5  A1JMF 67 
A1JMF H6  H36 H 0 1 N N N N N N 47.221 67.841 21.709 -7.246 0.657  -1.285 H6  A1JMF 68 
A1JMF H8  H37 H 0 1 N N N N N N 47.480 70.000 20.551 -5.187 2.909  -1.320 H8  A1JMF 69 
A1JMF H9  H38 H 0 1 N N N N N N 46.992 68.693 19.419 -6.951 3.114  -1.436 H9  A1JMF 70 
A1JMF H7  H39 H 0 1 N N N N N N 45.782 69.898 19.976 -6.226 2.474  0.058  H7  A1JMF 71 
A1JMF H10 H40 H 0 1 N N N N N N 43.042 68.198 19.295 -3.547 2.080  1.008  H10 A1JMF 72 
A1JMF H11 H41 H 0 1 N N N N N N 42.289 67.232 17.981 -2.889 1.350  2.492  H11 A1JMF 73 
A1JMF H12 H42 H 0 1 N N N N N N 41.325 67.689 19.426 -1.786 1.938  1.225  H12 A1JMF 74 
A1JMF H14 H43 H 0 1 N N N N N N 46.831 70.025 22.802 -6.270 0.086  -3.491 H14 A1JMF 75 
A1JMF H15 H44 H 0 1 N N N N N N 45.080 69.896 22.420 -6.977 1.720  -3.509 H15 A1JMF 76 
A1JMF H13 H45 H 0 1 N N N N N N 45.846 68.714 23.536 -5.213 1.515  -3.393 H13 A1JMF 77 
A1JMF H16 H46 H 0 1 N N N N N N 45.182 65.215 17.799 -4.234 0.151  2.965  H16 A1JMF 78 
A1JMF H17 H47 H 0 1 N N N N N N 47.223 66.853 19.772 -6.585 -1.359 0.595  H17 A1JMF 79 
A1JMF H41 H48 H 0 1 N N N N N N 33.591 61.530 17.154 7.647  1.219  1.454  H41 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 C1  C2  SING N N 1  
A1JMF C1  C22 SING N N 2  
A1JMF C1  C27 SING N N 3  
A1JMF C2  C3  SING N N 4  
A1JMF C2  C8  SING N N 5  
A1JMF C3  C4  SING N N 6  
A1JMF C3  O1  SING N N 7  
A1JMF C4  C5  SING N N 8  
A1JMF C4  O2  SING N N 9  
A1JMF C5  C6  SING N N 10 
A1JMF C5  C10 SING N N 11 
A1JMF C6  C7  SING N N 12 
A1JMF C6  C9  SING N N 13 
A1JMF C11 C12 SING N N 14 
A1JMF C11 C16 SING N N 15 
A1JMF C12 C13 SING N N 16 
A1JMF C12 O4  SING N N 17 
A1JMF C13 C14 SING N N 18 
A1JMF C14 C15 SING N N 19 
A1JMF C14 C17 SING N N 20 
A1JMF C15 C16 SING N N 21 
A1JMF C15 C20 SING N N 22 
A1JMF C15 C25 SING N N 23 
A1JMF C17 C18 SING N N 24 
A1JMF C17 O3  DOUB N N 25 
A1JMF C18 C19 SING N N 26 
A1JMF C19 C20 SING N N 27 
A1JMF C19 C21 SING N N 28 
A1JMF C20 C24 SING N N 29 
A1JMF C21 C22 SING N N 30 
A1JMF C21 C26 SING N N 31 
A1JMF C22 C23 SING N N 32 
A1JMF C22 C28 SING N N 33 
A1JMF C23 C24 SING N N 34 
A1JMF C26 C27 SING N N 35 
A1JMF C1  H1  SING N N 36 
A1JMF C10 H18 SING N N 37 
A1JMF C10 H19 SING N N 38 
A1JMF C10 H20 SING N N 39 
A1JMF C11 H22 SING N N 40 
A1JMF C11 H21 SING N N 41 
A1JMF C12 H23 SING N N 42 
A1JMF C13 H24 SING N N 43 
A1JMF C13 H25 SING N N 44 
A1JMF C14 H26 SING N N 45 
A1JMF C16 H27 SING N N 46 
A1JMF C16 H28 SING N N 47 
A1JMF C18 H29 SING N N 48 
A1JMF C18 H30 SING N N 49 
A1JMF C19 H31 SING N N 50 
A1JMF C2  H2  SING N N 51 
A1JMF C20 H32 SING N N 52 
A1JMF C21 H33 SING N N 53 
A1JMF C23 H34 SING N N 54 
A1JMF C23 H35 SING N N 55 
A1JMF C24 H36 SING N N 56 
A1JMF C24 H37 SING N N 57 
A1JMF C25 H39 SING N N 58 
A1JMF C25 H40 SING N N 59 
A1JMF C25 H38 SING N N 60 
A1JMF C26 H42 SING N N 61 
A1JMF C26 H43 SING N N 62 
A1JMF C27 H44 SING N N 63 
A1JMF C27 H45 SING N N 64 
A1JMF C28 H48 SING N N 65 
A1JMF C28 H46 SING N N 66 
A1JMF C28 H47 SING N N 67 
A1JMF C3  H3  SING N N 68 
A1JMF C4  H4  SING N N 69 
A1JMF C5  H5  SING N N 70 
A1JMF C6  H6  SING N N 71 
A1JMF C7  H8  SING N N 72 
A1JMF C7  H9  SING N N 73 
A1JMF C7  H7  SING N N 74 
A1JMF C8  H10 SING N N 75 
A1JMF C8  H11 SING N N 76 
A1JMF C8  H12 SING N N 77 
A1JMF C9  H14 SING N N 78 
A1JMF C9  H15 SING N N 79 
A1JMF C9  H13 SING N N 80 
A1JMF O1  H16 SING N N 81 
A1JMF O2  H17 SING N N 82 
A1JMF O4  H41 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-SELDZKRUSA-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~{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-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.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1JMF 
_pdbx_chem_comp_synonyms.name         "(3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-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         ? 
# 
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 
A1JMF "Modify coordinates" 2026-02-08 PDBE 
# 
