data_A1IV5
# 
_chem_comp.id                                    A1IV5 
_chem_comp.name                                  "(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 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                        286.409 
_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        9HLC 
_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 
A1IV5 C1  C1  C 0 1 N N N N N N 204.958 173.853 189.336 6.233  1.084  -0.301 C1  A1IV5 1  
A1IV5 C3  C2  C 0 1 Y N N N N N 204.798 174.759 191.584 4.131  -0.021 -0.177 C3  A1IV5 2  
A1IV5 C5  C3  C 0 1 Y N N N N N 204.608 177.106 191.996 2.230  1.267  0.489  C5  A1IV5 3  
A1IV5 C6  C4  C 0 1 Y N N N N N 204.546 176.882 193.369 1.420  0.145  0.377  C6  A1IV5 4  
A1IV5 C7  C5  C 0 1 Y N N N N N 204.615 175.569 193.845 1.964  -1.059 -0.021 C7  A1IV5 5  
A1IV5 C8  C6  C 0 1 Y N N N N N 204.738 174.528 192.940 3.323  -1.138 -0.293 C8  A1IV5 6  
A1IV5 C10 C7  C 0 1 N N N N N N 204.713 176.400 196.207 -0.218 -2.176 0.496  C10 A1IV5 7  
A1IV5 C11 C8  C 0 1 N N R N N N 203.844 177.528 195.686 -0.839 -0.849 0.058  C11 A1IV5 8  
A1IV5 C12 C9  C 0 1 N N S N N N 204.406 178.026 194.355 -0.037 0.284  0.711  C12 A1IV5 9  
A1IV5 C13 C10 C 0 1 N N N N N N 203.601 179.213 193.814 -0.582 1.649  0.318  C13 A1IV5 10 
A1IV5 C14 C11 C 0 1 N N N N N N 203.411 180.313 194.848 -2.078 1.760  0.670  C14 A1IV5 11 
A1IV5 C15 C12 C 0 1 N N S N N N 202.806 179.808 196.156 -2.802 0.633  -0.041 C15 A1IV5 12 
A1IV5 C16 C13 C 0 1 N N N N N N 201.359 179.367 195.944 -2.540 0.706  -1.547 C16 A1IV5 13 
A1IV5 C19 C14 C 0 1 N N N N N N 202.729 179.811 198.578 -4.609 -0.964 -0.122 C19 A1IV5 14 
A1IV5 C21 C15 C 0 1 N N S N N N 203.730 178.693 196.664 -2.269 -0.709 0.534  C21 A1IV5 15 
A1IV5 C17 C16 C 0 1 N N S N N N 202.930 180.747 197.376 -4.304 0.515  0.240  C17 A1IV5 16 
A1IV5 C20 C17 C 0 1 N N N N N N 203.300 178.458 198.115 -3.272 -1.733 0.015  C20 A1IV5 17 
A1IV5 C4  C18 C 0 1 Y N N N N N 204.732 176.058 191.112 3.579  1.190  0.215  C4  A1IV5 18 
A1IV5 C9  C19 C 0 1 N N N N N N 204.559 175.199 195.304 1.145  -2.312 -0.183 C9  A1IV5 19 
A1IV5 O18 O1  O 0 1 N N N N N N 201.989 181.804 197.362 -5.046 1.404  -0.597 O18 A1IV5 20 
A1IV5 O2  O2  O 0 1 N N N N N N 204.920 173.675 190.748 5.462  -0.110 -0.442 O2  A1IV5 21 
A1IV5 H28 H1  H 0 1 N N N N N N 205.058 172.874 188.845 7.275  0.874  -0.541 H28 A1IV5 22 
A1IV5 H27 H2  H 0 1 N N N N N N 204.028 174.337 189.002 5.850  1.846  -0.980 H27 A1IV5 23 
A1IV5 H26 H3  H 0 1 N N N N N N 205.817 174.486 189.069 6.162  1.444  0.726  H26 A1IV5 24 
A1IV5 H30 H4  H 0 1 N N N N N N 204.558 178.117 191.619 1.799  2.209  0.794  H30 A1IV5 25 
A1IV5 H31 H5  H 0 1 N N N N N N 204.788 173.513 193.306 3.753  -2.081 -0.599 H31 A1IV5 26 
A1IV5 H34 H6  H 0 1 N N N N N N 204.400 176.136 197.228 -0.093 -2.184 1.578  H34 A1IV5 27 
A1IV5 H35 H7  H 0 1 N N N N N N 205.765 176.720 196.217 -0.864 -3.001 0.194  H35 A1IV5 28 
A1IV5 H22 H8  H 0 1 N N N N N N 202.834 177.131 195.505 -0.803 -0.767 -1.028 H22 A1IV5 29 
A1IV5 H23 H9  H 0 1 N N N N N N 205.421 178.399 194.559 -0.143 0.191  1.792  H23 A1IV5 30 
A1IV5 H37 H10 H 0 1 N N N N N N 204.132 179.633 192.947 -0.030 2.424  0.851  H37 A1IV5 31 
A1IV5 H36 H11 H 0 1 N N N N N N 202.611 178.852 193.498 -0.455 1.792  -0.755 H36 A1IV5 32 
A1IV5 H39 H12 H 0 1 N N N N N N 204.391 180.762 195.066 -2.213 1.663  1.747  H39 A1IV5 33 
A1IV5 H38 H13 H 0 1 N N N N N N 202.743 181.079 194.426 -2.467 2.720  0.333  H38 A1IV5 34 
A1IV5 H41 H14 H 0 1 N N N N N N 200.942 179.007 196.896 -1.471 0.604  -1.735 H41 A1IV5 35 
A1IV5 H40 H15 H 0 1 N N N N N N 200.765 180.219 195.582 -3.075 -0.101 -2.048 H40 A1IV5 36 
A1IV5 H42 H16 H 0 1 N N N N N N 201.328 178.557 195.201 -2.887 1.665  -1.930 H42 A1IV5 37 
A1IV5 H45 H17 H 0 1 N N N N N N 203.276 180.184 199.456 -5.348 -1.373 0.567  H45 A1IV5 38 
A1IV5 H44 H18 H 0 1 N N N N N N 201.661 179.718 198.824 -4.977 -1.030 -1.146 H44 A1IV5 39 
A1IV5 H25 H19 H 0 1 N N N N N N 204.734 179.139 196.718 -2.295 -0.681 1.623  H25 A1IV5 40 
A1IV5 H24 H20 H 0 1 N N N N N N 203.954 181.147 197.408 -4.515 0.706  1.292  H24 A1IV5 41 
A1IV5 H46 H21 H 0 1 N N N N N N 202.531 177.673 198.169 -3.378 -2.552 0.727  H46 A1IV5 42 
A1IV5 H47 H22 H 0 1 N N N N N N 204.163 178.169 198.733 -2.954 -2.115 -0.956 H47 A1IV5 43 
A1IV5 H29 H23 H 0 1 N N N N N N 204.778 176.250 190.050 4.202  2.067  0.305  H29 A1IV5 44 
A1IV5 H32 H24 H 0 1 N N N N N N 203.589 174.723 195.511 0.997  -2.507 -1.245 H32 A1IV5 45 
A1IV5 H33 H25 H 0 1 N N N N N N 205.370 174.488 195.520 1.682  -3.150 0.262  H33 A1IV5 46 
A1IV5 H43 H26 H 0 1 N N N N N N 202.111 182.347 198.132 -6.002 1.368  -0.458 H43 A1IV5 47 
# 
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 
A1IV5 C1  O2  SING N N 1  
A1IV5 O2  C3  SING N N 2  
A1IV5 C4  C3  DOUB Y N 3  
A1IV5 C4  C5  SING Y N 4  
A1IV5 C3  C8  SING Y N 5  
A1IV5 C5  C6  DOUB Y N 6  
A1IV5 C8  C7  DOUB Y N 7  
A1IV5 C6  C7  SING Y N 8  
A1IV5 C6  C12 SING N N 9  
A1IV5 C13 C12 SING N N 10 
A1IV5 C13 C14 SING N N 11 
A1IV5 C7  C9  SING N N 12 
A1IV5 C12 C11 SING N N 13 
A1IV5 C14 C15 SING N N 14 
A1IV5 C9  C10 SING N N 15 
A1IV5 C11 C10 SING N N 16 
A1IV5 C11 C21 SING N N 17 
A1IV5 C16 C15 SING N N 18 
A1IV5 C15 C21 SING N N 19 
A1IV5 C15 C17 SING N N 20 
A1IV5 C21 C20 SING N N 21 
A1IV5 O18 C17 SING N N 22 
A1IV5 C17 C19 SING N N 23 
A1IV5 C20 C19 SING N N 24 
A1IV5 C1  H28 SING N N 25 
A1IV5 C1  H27 SING N N 26 
A1IV5 C1  H26 SING N N 27 
A1IV5 C5  H30 SING N N 28 
A1IV5 C8  H31 SING N N 29 
A1IV5 C10 H34 SING N N 30 
A1IV5 C10 H35 SING N N 31 
A1IV5 C11 H22 SING N N 32 
A1IV5 C12 H23 SING N N 33 
A1IV5 C13 H37 SING N N 34 
A1IV5 C13 H36 SING N N 35 
A1IV5 C14 H39 SING N N 36 
A1IV5 C14 H38 SING N N 37 
A1IV5 C16 H41 SING N N 38 
A1IV5 C16 H40 SING N N 39 
A1IV5 C16 H42 SING N N 40 
A1IV5 C19 H45 SING N N 41 
A1IV5 C19 H44 SING N N 42 
A1IV5 C21 H25 SING N N 43 
A1IV5 C17 H24 SING N N 44 
A1IV5 C20 H46 SING N N 45 
A1IV5 C20 H47 SING N N 46 
A1IV5 C4  H29 SING N N 47 
A1IV5 C9  H32 SING N N 48 
A1IV5 C9  H33 SING N N 49 
A1IV5 O18 H43 SING N N 50 
# 
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 
A1IV5 InChI            InChI                1.06  "InChI=1S/C19H26O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-18,20H,3,5,7-10H2,1-2H3/t15-,16-,17+,18+,19+/m1/s1" 
A1IV5 InChIKey         InChI                1.06  ULAADVBNYHGIBP-GFEQUFNTSA-N                                                                                                                          
A1IV5 SMILES_CANONICAL CACTVS               3.385 "COc1ccc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2c1"                                                                                             
A1IV5 SMILES           CACTVS               3.385 "COc1ccc2[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]3CCc2c1"                                                                                                    
A1IV5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)OC"                                                                                              
A1IV5 SMILES           "OpenEye OEToolkits" 2.0.7 "CC12CCC3c4ccc(cc4CCC3C1CCC2O)OC"                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1IV5 
_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        "(8~{R},9~{S},13~{S},14~{S},17~{S})-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IV5 "Create component" 2024-12-05 PDBE 
A1IV5 "Modify name"      2024-12-16 PDBE 
A1IV5 "Initial release"  2025-06-04 RCSB 
# 
