data_A1IV6
# 
_chem_comp.id                                    A1IV6 
_chem_comp.name                                  "1-[(8R,9S,13S,14S,17S)-13-methyl-17-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H26 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-05 
_chem_comp.pdbx_modified_date                    2025-05-30 
_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                        298.419 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_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        9HLD 
_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 
A1IV6 C1  C1  C 0 1 N N N N N N 187.214 167.257 190.924 6.148  1.358  -0.224 C1  A1IV6 1  
A1IV6 C2  C2  C 0 1 N N N N N N 186.112 168.257 191.082 5.315  0.106  -0.327 C2  A1IV6 2  
A1IV6 C5  C3  C 0 1 Y N N N N N 184.913 170.235 190.154 3.260  1.373  0.282  C5  A1IV6 3  
A1IV6 C6  C4  C 0 1 Y N N N N N 184.539 171.050 189.106 1.906  1.407  0.525  C6  A1IV6 4  
A1IV6 C7  C5  C 0 1 Y N N N N N 184.957 170.781 187.805 1.137  0.252  0.435  C7  A1IV6 5  
A1IV6 C8  C6  C 0 1 Y N N N N N 185.766 169.662 187.573 1.728  -0.947 0.088  C8  A1IV6 6  
A1IV6 C10 C7  C 0 1 N N N N N N 186.275 169.276 186.207 0.950  -2.229 -0.056 C10 A1IV6 7  
A1IV6 C11 C8  C 0 1 N N N N N N 185.548 170.006 185.097 -0.430 -2.117 0.591  C11 A1IV6 8  
A1IV6 C12 C9  C 0 1 N N R N N N 185.461 171.484 185.433 -1.083 -0.824 0.103  C12 A1IV6 9  
A1IV6 C13 C10 C 0 1 N N S N N N 184.547 171.674 186.642 -0.330 0.353  0.738  C13 A1IV6 10 
A1IV6 C14 C11 C 0 1 N N N N N N 184.418 173.161 186.993 -0.911 1.688  0.296  C14 A1IV6 11 
A1IV6 C15 C12 C 0 1 N N N N N N 183.971 173.992 185.797 -2.416 1.760  0.617  C15 A1IV6 12 
A1IV6 C16 C13 C 0 1 N N S N N N 184.883 173.830 184.583 -3.090 0.591  -0.075 C16 A1IV6 13 
A1IV6 C21 C14 C 0 1 N N N N N N 185.619 172.268 182.897 -3.477 -1.789 0.030  C21 A1IV6 14 
A1IV6 C22 C15 C 0 1 N N S N N N 184.945 172.329 184.269 -2.525 -0.716 0.548  C22 A1IV6 15 
A1IV6 C17 C16 C 0 1 N N N N N N 186.248 174.459 184.852 -2.801 0.630  -1.577 C17 A1IV6 16 
A1IV6 C18 C17 C 0 1 N N S N N N 184.313 174.304 183.225 -4.595 0.441  0.171  C18 A1IV6 17 
A1IV6 C20 C18 C 0 1 N N N N N N 185.155 173.551 182.182 -4.853 -1.054 -0.164 C20 A1IV6 18 
A1IV6 C4  C19 C 0 1 Y N N N N N 185.716 169.127 189.935 3.868  0.162  -0.064 C4  A1IV6 19 
A1IV6 C9  C20 C 0 1 Y N N N N N 186.136 168.852 188.639 3.092  -0.994 -0.153 C9  A1IV6 20 
A1IV6 O19 O1  O 0 1 N N N N N N 184.381 175.709 183.047 -5.337 1.294  -0.702 O19 A1IV6 21 
A1IV6 O3  O2  O 0 1 N N N N N N 185.538 168.361 192.155 5.837  -0.946 -0.626 O3  A1IV6 22 
A1IV6 H29 H1  H 0 1 N N N N N N 187.359 166.718 191.872 6.175  1.857  -1.193 H29 A1IV6 23 
A1IV6 H28 H2  H 0 1 N N N N N N 186.949 166.541 190.132 5.708  2.027  0.516  H28 A1IV6 24 
A1IV6 H27 H3  H 0 1 N N N N N N 188.144 167.777 190.652 7.161  1.096  0.079  H27 A1IV6 25 
A1IV6 H30 H4  H 0 1 N N N N N N 184.577 170.463 191.155 3.848  2.276  0.354  H30 A1IV6 26 
A1IV6 H31 H5  H 0 1 N N N N N N 183.913 171.909 189.297 1.435  2.342  0.788  H31 A1IV6 27 
A1IV6 H34 H6  H 0 1 N N N N N N 186.135 168.194 186.070 0.831  -2.457 -1.115 H34 A1IV6 28 
A1IV6 H33 H7  H 0 1 N N N N N N 187.346 169.518 186.147 1.503  -3.037 0.423  H33 A1IV6 29 
A1IV6 H36 H8  H 0 1 N N N N N N 184.534 169.594 184.991 -1.042 -2.971 0.300  H36 A1IV6 30 
A1IV6 H35 H9  H 0 1 N N N N N N 186.097 169.877 184.153 -0.326 -2.091 1.676  H35 A1IV6 31 
A1IV6 H23 H10 H 0 1 N N N N N N 186.467 171.840 185.700 -1.013 -0.763 -0.983 H23 A1IV6 32 
A1IV6 H24 H11 H 0 1 N N N N N N 183.546 171.341 186.331 -0.442 0.279  1.819  H24 A1IV6 33 
A1IV6 H37 H12 H 0 1 N N N N N N 185.395 173.531 187.337 -0.394 2.494  0.816  H37 A1IV6 34 
A1IV6 H38 H13 H 0 1 N N N N N N 183.679 173.273 187.800 -0.768 1.804  -0.779 H38 A1IV6 35 
A1IV6 H40 H14 H 0 1 N N N N N N 183.963 175.052 186.090 -2.568 1.689  1.694  H40 A1IV6 36 
A1IV6 H39 H15 H 0 1 N N N N N N 182.954 173.682 185.515 -2.829 2.698  0.246  H39 A1IV6 37 
A1IV6 H47 H16 H 0 1 N N N N N N 185.294 171.375 182.343 -3.121 -2.182 -0.922 H47 A1IV6 38 
A1IV6 H48 H17 H 0 1 N N N N N N 186.714 172.256 183.002 -3.572 -2.593 0.759  H48 A1IV6 39 
A1IV6 H26 H18 H 0 1 N N N N N N 183.904 172.014 184.107 -2.584 -0.664 1.635  H26 A1IV6 40 
A1IV6 H41 H19 H 0 1 N N N N N N 186.630 174.106 185.821 -1.726 0.558  -1.743 H41 A1IV6 41 
A1IV6 H43 H20 H 0 1 N N N N N N 186.948 174.170 184.055 -3.301 -0.207 -2.065 H43 A1IV6 42 
A1IV6 H42 H21 H 0 1 N N N N N N 186.149 175.554 184.874 -3.171 1.566  -1.994 H42 A1IV6 43 
A1IV6 H25 H22 H 0 1 N N N N N N 183.271 173.962 183.147 -4.838 0.651  1.212  H25 A1IV6 44 
A1IV6 H46 H23 H 0 1 N N N N N N 186.020 174.156 181.873 -5.190 -1.157 -1.195 H46 A1IV6 45 
A1IV6 H45 H24 H 0 1 N N N N N N 184.547 173.304 181.299 -5.598 -1.468 0.516  H45 A1IV6 46 
A1IV6 H32 H25 H 0 1 N N N N N N 186.763 167.991 188.457 3.558  -1.933 -0.416 H32 A1IV6 47 
A1IV6 H44 H26 H 0 1 N N N N N N 183.850 176.138 183.708 -6.296 1.237  -0.587 H44 A1IV6 48 
# 
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 
A1IV6 C20 C21 SING N N 1  
A1IV6 C20 C18 SING N N 2  
A1IV6 C21 C22 SING N N 3  
A1IV6 O19 C18 SING N N 4  
A1IV6 C18 C16 SING N N 5  
A1IV6 C22 C16 SING N N 6  
A1IV6 C22 C12 SING N N 7  
A1IV6 C16 C17 SING N N 8  
A1IV6 C16 C15 SING N N 9  
A1IV6 C11 C12 SING N N 10 
A1IV6 C11 C10 SING N N 11 
A1IV6 C12 C13 SING N N 12 
A1IV6 C15 C14 SING N N 13 
A1IV6 C10 C8  SING N N 14 
A1IV6 C13 C14 SING N N 15 
A1IV6 C13 C7  SING N N 16 
A1IV6 C8  C7  DOUB Y N 17 
A1IV6 C8  C9  SING Y N 18 
A1IV6 C7  C6  SING Y N 19 
A1IV6 C9  C4  DOUB Y N 20 
A1IV6 C6  C5  DOUB Y N 21 
A1IV6 C4  C5  SING Y N 22 
A1IV6 C4  C2  SING N N 23 
A1IV6 C1  C2  SING N N 24 
A1IV6 C2  O3  DOUB N N 25 
A1IV6 C1  H29 SING N N 26 
A1IV6 C1  H28 SING N N 27 
A1IV6 C1  H27 SING N N 28 
A1IV6 C5  H30 SING N N 29 
A1IV6 C6  H31 SING N N 30 
A1IV6 C10 H34 SING N N 31 
A1IV6 C10 H33 SING N N 32 
A1IV6 C11 H36 SING N N 33 
A1IV6 C11 H35 SING N N 34 
A1IV6 C12 H23 SING N N 35 
A1IV6 C13 H24 SING N N 36 
A1IV6 C14 H37 SING N N 37 
A1IV6 C14 H38 SING N N 38 
A1IV6 C15 H40 SING N N 39 
A1IV6 C15 H39 SING N N 40 
A1IV6 C21 H47 SING N N 41 
A1IV6 C21 H48 SING N N 42 
A1IV6 C22 H26 SING N N 43 
A1IV6 C17 H41 SING N N 44 
A1IV6 C17 H43 SING N N 45 
A1IV6 C17 H42 SING N N 46 
A1IV6 C18 H25 SING N N 47 
A1IV6 C20 H46 SING N N 48 
A1IV6 C20 H45 SING N N 49 
A1IV6 C9  H32 SING N N 50 
A1IV6 O19 H44 SING N N 51 
# 
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 
A1IV6 InChI            InChI                1.06  "InChI=1S/C20H26O2/c1-12(21)13-3-5-15-14(11-13)4-6-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h3,5,11,16-19,22H,4,6-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1" 
A1IV6 InChIKey         InChI                1.06  LURXOLBKAUTYIC-SLHNCBLASA-N                                                                                                                           
A1IV6 SMILES_CANONICAL CACTVS               3.385 "CC(=O)c1ccc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2c1"                                                                                          
A1IV6 SMILES           CACTVS               3.385 "CC(=O)c1ccc2[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]3CCc2c1"                                                                                                 
A1IV6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)c1ccc2c(c1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C"                                                                                         
A1IV6 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)c1ccc2c(c1)CCC3C2CCC4(C3CCC4O)C"                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1IV6 
_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        "1-[(8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IV6 "Create component" 2024-12-05 PDBE 
A1IV6 "Modify name"      2024-12-16 PDBE 
A1IV6 "Initial release"  2025-06-04 RCSB 
# 
