data_X3I
# 
_chem_comp.id                                    X3I 
_chem_comp.name                                  "(5R)-5-{(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-9a,11a-dimethyl-7-[(prop-2-yn-1-yl)oxy]hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-1-fluorohexan-2-one (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H43 F O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-10-26 
_chem_comp.pdbx_modified_date                    2023-11-10 
_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                        430.638 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     X3I 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8EWT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
X3I C13 C1  C 0 1 N N N N N N -11.044 1.526  -8.626  -3.794 0.968  -1.856 C13 X3I 1  
X3I C15 C2  C 0 1 N N N N N N -13.307 0.710  -9.204  -2.384 2.922  -1.196 C15 X3I 2  
X3I C17 C3  C 0 1 N N N N N N -12.057 2.281  -11.238 -0.975 0.334  -1.593 C17 X3I 3  
X3I C20 C4  C 0 1 N N N N N N -14.474 2.660  -13.088 1.383  1.600  -0.681 C20 X3I 4  
X3I C21 C5  C 0 1 N N R N N N -13.918 4.998  -13.873 2.292  -0.494 0.335  C21 X3I 5  
X3I C22 C6  C 0 1 N N R N N N -14.001 4.530  -15.154 3.518  -0.012 -0.444 C22 X3I 6  
X3I C24 C7  C 0 1 N N N N N N -14.724 5.711  -15.988 4.776  -0.666 0.131  C24 X3I 7  
X3I C26 C8  C 0 1 N N N N N N -15.085 7.056  -18.027 7.251  -0.736 0.002  C26 X3I 8  
X3I C01 C9  C 0 1 N N S N N N -14.188 4.475  -11.420 0.140  0.299  1.085  C01 X3I 9  
X3I C02 C10 C 0 1 N N R N N N -14.124 3.506  -10.222 -0.981 1.269  0.760  C02 X3I 10 
X3I C03 C11 C 0 1 N N N N N N -14.696 4.145  -8.977  -1.868 1.489  1.986  C03 X3I 11 
X3I C04 C12 C 0 1 N N N N N N -14.599 3.176  -7.704  -3.017 2.431  1.621  C04 X3I 12 
X3I C05 C13 C 0 1 N N R N N N -13.105 2.608  -7.515  -3.851 1.812  0.495  C05 X3I 13 
X3I C06 C14 C 0 1 N N N N N N -12.209 3.736  -7.008  -4.424 0.472  0.963  C06 X3I 14 
X3I C07 C15 C 0 1 N N R N N N -10.785 3.191  -6.759  -5.256 -0.147 -0.163 C07 X3I 15 
X3I C09 C16 C 0 1 N N N N N N -9.091  3.699  -5.184  -7.042 -1.736 -0.330 C09 X3I 16 
X3I C12 C17 C 0 1 N N N N N N -10.189 2.670  -8.087  -4.369 -0.371 -1.389 C12 X3I 17 
X3I C14 C18 C 0 1 N N S N N N -12.511 1.957  -8.816  -2.962 1.585  -0.730 C14 X3I 18 
X3I C16 C19 C 0 1 N N S N N N -12.584 2.937  -10.008 -1.820 0.636  -0.361 C16 X3I 19 
X3I C18 C20 C 0 1 N N N N N N -12.179 3.321  -12.571 0.239  -0.541 -1.239 C18 X3I 20 
X3I C19 C21 C 0 1 N N R N N N -13.582 3.861  -12.749 1.034  0.198  -0.180 C19 X3I 21 
X3I C23 C22 C 0 1 N N N N N N -12.566 4.259  -15.781 3.370  -0.397 -1.917 C23 X3I 22 
X3I C25 C23 C 0 1 N N N N N N -14.176 5.972  -17.386 6.012  -0.092 -0.564 C25 X3I 23 
X3I C27 C24 C 0 1 N N N N N N -16.217 6.533  -18.935 8.610  -0.341 -0.517 C27 X3I 24 
X3I C29 C25 C 0 1 N N N N N N -15.414 5.645  -13.344 2.405  -0.081 1.824  C29 X3I 25 
X3I C30 C26 C 0 1 N N N N N N -15.580 5.206  -11.828 1.136  0.763  2.154  C30 X3I 26 
X3I O08 O1  O 0 1 N N N N N N -9.940  4.160  -6.223  -5.791 -1.398 0.272  O08 X3I 27 
X3I O28 O2  O 0 1 N N N N N N -15.003 8.237  -17.795 7.156  -1.569 0.871  O28 X3I 28 
X3I F1  F1  F 0 1 N Y N N N N -17.819 6.793  -18.214 9.596  -1.069 0.156  F1  X3I 29 
X3I H1  H1  H 0 1 N N N N N N -11.007 0.687  -7.915  -3.162 0.808  -2.729 H1  X3I 30 
X3I H2  H2  H 0 1 N N N N N N -10.638 1.203  -9.596  -4.610 1.642  -2.116 H2  X3I 31 
X3I H3  H3  H 0 1 N N N N N N -13.279 -0.015 -8.378  -3.198 3.598  -1.458 H3  X3I 32 
X3I H4  H4  H 0 1 N N N N N N -14.350 0.991  -9.410  -1.791 3.362  -0.394 H4  X3I 33 
X3I H5  H5  H 0 1 N N N N N N -12.864 0.258  -10.104 -1.751 2.760  -2.069 H5  X3I 34 
X3I H6  H6  H 0 1 N N N N N N -12.638 1.368  -11.438 -1.589 -0.188 -2.328 H6  X3I 35 
X3I H7  H7  H 0 1 N N N N N N -11.001 2.017  -11.082 -0.624 1.272  -2.024 H7  X3I 36 
X3I H8  H8  H 0 1 N N N N N N -14.295 1.853  -12.362 2.091  1.526  -1.506 H8  X3I 37 
X3I H9  H9  H 0 1 N N N N N N -15.530 2.964  -13.044 0.477  2.100  -1.024 H9  X3I 38 
X3I H10 H10 H 0 1 N N N N N N -14.237 2.302  -14.101 1.829  2.175  0.130  H10 X3I 39 
X3I H11 H11 H 0 1 N N N N N N -13.169 5.798  -13.781 2.190  -1.576 0.249  H11 X3I 40 
X3I H12 H12 H 0 1 N N N N N N -14.609 3.616  -15.231 3.600  1.071  -0.358 H12 X3I 41 
X3I H13 H13 H 0 1 N N N N N N -14.626 6.641  -15.409 4.834  -0.465 1.200  H13 X3I 42 
X3I H14 H14 H 0 1 N N N N N N -15.788 5.451  -16.087 4.734  -1.743 -0.035 H14 X3I 43 
X3I H15 H15 H 0 1 N N N N N N -13.511 5.302  -11.159 -0.268 -0.678 1.344  H15 X3I 44 
X3I H16 H16 H 0 1 N N N N N N -14.745 2.632  -10.469 -0.561 2.214  0.416  H16 X3I 45 
X3I H17 H17 H 0 1 N N N N N N -14.138 5.068  -8.763  -2.273 0.533  2.318  H17 X3I 46 
X3I H18 H18 H 0 1 N N N N N N -15.753 4.389  -9.157  -1.276 1.931  2.788  H18 X3I 47 
X3I H19 H19 H 0 1 N N N N N N -14.885 3.738  -6.803  -3.648 2.589  2.496  H19 X3I 48 
X3I H20 H20 H 0 1 N N N N N N -15.289 2.331  -7.844  -2.612 3.387  1.289  H20 X3I 49 
X3I H21 H21 H 0 1 N N N N N N -13.148 1.828  -6.740  -4.668 2.485  0.235  H21 X3I 50 
X3I H22 H22 H 0 1 N N N N N N -12.168 4.538  -7.760  -3.607 -0.201 1.223  H22 X3I 51 
X3I H23 H23 H 0 1 N N N N N N -12.618 4.135  -6.068  -5.055 0.632  1.837  H23 X3I 52 
X3I H24 H24 H 0 1 N N N N N N -10.865 2.339  -6.067  -6.073 0.527  -0.424 H24 X3I 53 
X3I H25 H25 H 0 1 N N N N N N -9.253  4.561  -4.520  -7.780 -0.970 -0.090 H25 X3I 54 
X3I H26 H26 H 0 1 N N N N N N -9.741  2.868  -4.872  -6.920 -1.797 -1.412 H26 X3I 55 
X3I H28 H28 H 0 1 N N N N N N -9.165  2.309  -7.910  -4.961 -0.812 -2.191 H28 X3I 56 
X3I H29 H29 H 0 1 N N N N N N -10.167 3.487  -8.823  -3.553 -1.046 -1.128 H29 X3I 57 
X3I H30 H30 H 0 1 N N N N N N -11.953 3.807  -9.773  -2.244 -0.296 0.013  H30 X3I 58 
X3I H31 H31 H 0 1 N N N N N N -11.894 2.768  -13.479 -0.097 -1.501 -0.848 H31 X3I 59 
X3I H32 H32 H 0 1 N N N N N N -11.490 4.166  -12.425 0.855  -0.697 -2.125 H32 X3I 60 
X3I H33 H33 H 0 1 N N N N N N -12.066 3.456  -15.220 4.243  -0.054 -2.472 H33 X3I 61 
X3I H34 H34 H 0 1 N N N N N N -12.677 3.957  -16.833 3.287  -1.481 -2.003 H34 X3I 62 
X3I H35 H35 H 0 1 N N N N N N -11.962 5.177  -15.725 2.474  0.069  -2.326 H35 X3I 63 
X3I H36 H36 H 0 1 N N N N N N -14.207 5.049  -17.984 5.954  -0.293 -1.634 H36 X3I 64 
X3I H37 H37 H 0 1 N N N N N N -13.139 6.334  -17.325 6.054  0.985  -0.398 H37 X3I 65 
X3I H38 H38 H 0 1 N N N N N N -16.171 7.060  -19.899 8.667  -0.553 -1.585 H38 X3I 66 
X3I H39 H39 H 0 1 N N N N N N -16.072 5.455  -19.099 8.767  0.725  -0.350 H39 X3I 67 
X3I H40 H40 H 0 1 N N N N N N -15.404 6.742  -13.424 2.425  -0.968 2.457  H40 X3I 68 
X3I H41 H41 H 0 1 N N N N N N -16.239 5.241  -13.950 3.307  0.511  1.980  H41 X3I 69 
X3I H42 H42 H 0 1 N N N N N N -15.750 6.087  -11.191 1.339  1.828  2.037  H42 X3I 70 
X3I H43 H43 H 0 1 N N N N N N -16.424 4.508  -11.722 0.779  0.546  3.161  H43 X3I 71 
X3I C1  C27 C 0 1 N N N N N N ?       ?      ?       -7.500 -3.037 0.186  C1  X3I 72 
X3I C2  C28 C 0 1 N N N N N N ?       ?      ?       -7.865 -4.074 0.598  C2  X3I 73 
X3I H27 H27 H 0 1 N N N N N N ?       ?      ?       -8.191 -5.001 0.966  H27 X3I 74 
# 
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 
X3I C27 C26 SING N N 1  
X3I C26 O28 DOUB N N 2  
X3I C26 C25 SING N N 3  
X3I C25 C24 SING N N 4  
X3I C24 C22 SING N N 5  
X3I C23 C22 SING N N 6  
X3I C22 C21 SING N N 7  
X3I C21 C29 SING N N 8  
X3I C21 C19 SING N N 9  
X3I C29 C30 SING N N 10 
X3I C20 C19 SING N N 11 
X3I C19 C18 SING N N 12 
X3I C19 C01 SING N N 13 
X3I C18 C17 SING N N 14 
X3I C30 C01 SING N N 15 
X3I C01 C02 SING N N 16 
X3I C17 C16 SING N N 17 
X3I C02 C16 SING N N 18 
X3I C02 C03 SING N N 19 
X3I C16 C14 SING N N 20 
X3I C15 C14 SING N N 21 
X3I C03 C04 SING N N 22 
X3I C14 C13 SING N N 23 
X3I C14 C05 SING N N 24 
X3I C13 C12 SING N N 25 
X3I C12 C07 SING N N 26 
X3I C04 C05 SING N N 27 
X3I C05 C06 SING N N 28 
X3I C06 C07 SING N N 29 
X3I C07 O08 SING N N 30 
X3I O08 C09 SING N N 31 
X3I C27 F1  SING N N 32 
X3I C13 H1  SING N N 33 
X3I C13 H2  SING N N 34 
X3I C15 H3  SING N N 35 
X3I C15 H4  SING N N 36 
X3I C15 H5  SING N N 37 
X3I C17 H6  SING N N 38 
X3I C17 H7  SING N N 39 
X3I C20 H8  SING N N 40 
X3I C20 H9  SING N N 41 
X3I C20 H10 SING N N 42 
X3I C21 H11 SING N N 43 
X3I C22 H12 SING N N 44 
X3I C24 H13 SING N N 45 
X3I C24 H14 SING N N 46 
X3I C01 H15 SING N N 47 
X3I C02 H16 SING N N 48 
X3I C03 H17 SING N N 49 
X3I C03 H18 SING N N 50 
X3I C04 H19 SING N N 51 
X3I C04 H20 SING N N 52 
X3I C05 H21 SING N N 53 
X3I C06 H22 SING N N 54 
X3I C06 H23 SING N N 55 
X3I C07 H24 SING N N 56 
X3I C09 H25 SING N N 57 
X3I C09 H26 SING N N 58 
X3I C12 H28 SING N N 59 
X3I C12 H29 SING N N 60 
X3I C16 H30 SING N N 61 
X3I C18 H31 SING N N 62 
X3I C18 H32 SING N N 63 
X3I C23 H33 SING N N 64 
X3I C23 H34 SING N N 65 
X3I C23 H35 SING N N 66 
X3I C25 H36 SING N N 67 
X3I C25 H37 SING N N 68 
X3I C27 H38 SING N N 69 
X3I C27 H39 SING N N 70 
X3I C29 H40 SING N N 71 
X3I C29 H41 SING N N 72 
X3I C30 H42 SING N N 73 
X3I C30 H43 SING N N 74 
X3I C09 C1  SING N N 75 
X3I C1  C2  TRIP N N 76 
X3I C2  H27 SING N N 77 
# 
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 
X3I SMILES           ACDLabs              12.01 "FCC(=O)CCC(C)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OCC#C"                                                                                                                                           
X3I InChI            InChI                1.06  "InChI=1S/C28H43FO2/c1-5-16-31-22-12-14-27(3)20(17-22)7-9-23-25-11-10-24(19(2)6-8-21(30)18-29)28(25,4)15-13-26(23)27/h1,19-20,22-26H,6-18H2,2-4H3/t19-,20-,22-,23+,24-,25+,26+,27+,28-/m1/s1" 
X3I InChIKey         InChI                1.06  JOTTVZAFRMDQGM-BTQQYVALSA-N                                                                                                                                                                   
X3I SMILES_CANONICAL CACTVS               3.385 "C[C@H](CCC(=O)CF)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OCC#C"                                                                                                      
X3I SMILES           CACTVS               3.385 "C[CH](CCC(=O)CF)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)OCC#C"                                                                                                                  
X3I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](CCC(=O)CF)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OCC#C)C)C"                                                                                                    
X3I SMILES           "OpenEye OEToolkits" 2.0.7 "CC(CCC(=O)CF)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OCC#C)C)C"                                                                                                                                         
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
X3I "SYSTEMATIC NAME" ACDLabs              12.01 "(5R)-5-{(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-9a,11a-dimethyl-7-[(prop-2-yn-1-yl)oxy]hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-1-fluorohexan-2-one (non-preferred name)"                                      
X3I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(5~{R})-5-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-prop-2-ynoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-1-fluoranyl-hexan-2-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 
X3I "Create component" 2022-10-26 RCSB 
X3I "Initial release"  2023-11-15 RCSB 
# 
