data_YIJ
# 
_chem_comp.id                                    YIJ 
_chem_comp.name                                  "(1R)-1-[(5aR,7aR,9R,11aS,11bS,12R,13aR)-9,12-dihydroxy-2,11a-dimethyl-1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-7H-9,11b-epoxy-13a,5a-prop[1]enophenanthro[2,1-f][1,4]oxazepin-14-yl]ethyl benzoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H39 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-19 
_chem_comp.pdbx_modified_date                    2024-03-01 
_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                        521.644 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YIJ 
_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        8T6L 
_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 
YIJ N1  N1  N 0 1 N N N N N N 133.235 127.079 132.461 -1.545 -2.471 -1.307 N1  YIJ 1  
YIJ C4  C1  C 0 1 Y N N N N N 134.342 134.861 133.030 -6.493 2.636  -0.746 C4  YIJ 2  
YIJ C5  C2  C 0 1 Y N N N N N 134.652 133.562 132.665 -6.019 1.387  -0.399 C5  YIJ 3  
YIJ C6  C3  C 0 1 Y N N N N N 134.129 132.493 133.377 -4.711 1.246  0.068  C6  YIJ 4  
YIJ C7  C4  C 0 1 N N N N N N 134.457 131.099 132.981 -4.196 -0.088 0.440  C7  YIJ 5  
YIJ C8  C5  C 0 1 N N R N N N 135.110 129.992 130.944 -2.483 -1.556 1.222  C8  YIJ 6  
YIJ C10 C6  C 0 1 N N N N N N 135.605 128.688 131.537 -0.976 -1.551 1.228  C10 YIJ 7  
YIJ C13 C7  C 0 1 N N R N N N 136.265 126.365 131.910 1.232  -1.706 0.318  C13 YIJ 8  
YIJ C15 C8  C 0 1 N N N N N N 135.747 127.208 129.577 0.024  0.501  0.357  C15 YIJ 9  
YIJ C17 C9  C 0 1 N N S N N N 136.849 124.943 129.730 2.444  0.578  -0.179 C17 YIJ 10 
YIJ C20 C10 C 0 1 N N N N N N 137.189 123.253 127.844 3.523  2.570  -1.228 C20 YIJ 11 
YIJ C21 C11 C 0 1 N N N N N N 138.486 124.005 127.505 3.861  3.067  0.181  C21 YIJ 12 
YIJ C22 C12 C 0 1 N N R N N N 139.048 124.615 128.781 4.010  1.859  1.112  C22 YIJ 13 
YIJ C24 C13 C 0 1 N N R N N N 138.028 122.775 130.126 4.843  0.494  -0.804 C24 YIJ 14 
YIJ C26 C14 C 0 1 N N N N N N 137.423 124.216 132.029 3.514  -1.600 -0.431 C26 YIJ 15 
YIJ C28 C15 C 0 1 N N N N N N 133.838 126.862 131.140 -0.750 -1.260 -1.220 C28 YIJ 16 
YIJ C1  C16 C 0 1 Y N N N N N 133.291 132.742 134.454 -3.891 2.371  0.182  C1  YIJ 17 
YIJ C11 C17 C 0 1 N N N N N N 136.471 128.578 132.531 -0.230 -2.010 2.200  C11 YIJ 18 
YIJ C12 C18 C 0 1 N N N N N N 137.318 127.378 132.351 1.239  -1.867 1.861  C12 YIJ 19 
YIJ C14 C19 C 0 1 N N R N N N 135.314 127.264 131.032 -0.098 -1.011 0.101  C14 YIJ 20 
YIJ C16 C20 C 0 1 N N R N N N 135.760 125.773 129.059 1.064  1.091  -0.593 C16 YIJ 21 
YIJ C18 C21 C 0 1 N N S N N N 136.865 123.436 129.339 3.474  1.039  -1.218 C18 YIJ 22 
YIJ C19 C22 C 0 1 N N N N N N 135.532 122.752 129.672 3.086  0.519  -2.604 C19 YIJ 23 
YIJ C2  C23 C 0 1 Y N N N N N 132.987 134.044 134.812 -4.378 3.613  -0.168 C2  YIJ 24 
YIJ C23 C24 C 0 1 N N N N N N 139.322 123.514 129.797 5.159  0.978  0.615  C23 YIJ 25 
YIJ C25 C25 C 0 1 N N N N N N 137.733 122.810 131.624 4.825  -1.027 -0.840 C25 YIJ 26 
YIJ C27 C26 C 0 1 N N N N N N 136.833 125.113 131.248 2.437  -0.924 -0.119 C27 YIJ 27 
YIJ C29 C27 C 0 1 N N N N N N 133.223 125.847 133.264 -0.721 -3.651 -1.476 C29 YIJ 28 
YIJ C3  C28 C 0 1 Y N N N N N 133.512 135.099 134.101 -5.676 3.746  -0.630 C3  YIJ 29 
YIJ C30 C29 C 0 1 N N N N N N 134.518 125.098 133.085 0.188  -3.840 -0.272 C30 YIJ 30 
YIJ C31 C30 C 0 1 N N N N N N 131.880 127.626 132.339 -2.545 -2.369 -2.378 C31 YIJ 31 
YIJ C9  C31 C 0 1 N N N N N N 133.679 130.038 130.452 -2.997 -2.054 2.574  C9  YIJ 32 
YIJ O1  O1  O 0 1 N N N N N N 134.017 130.121 133.528 -4.877 -1.076 0.253  O1  YIJ 33 
YIJ O2  O2  O 0 1 N N N N N N 135.259 131.081 131.908 -2.970 -0.208 0.987  O2  YIJ 34 
YIJ O3  O3  O 0 1 N N N N N N 135.884 125.825 127.637 1.037  2.517  -0.509 O3  YIJ 35 
YIJ O4  O4  O 0 1 N N N N N N 138.101 125.546 129.317 2.793  1.108  1.101  O4  YIJ 36 
YIJ O5  O5  O 0 1 N N N N N N 140.208 125.335 128.515 4.283  2.309  2.440  O5  YIJ 37 
YIJ O6  O6  O 0 1 N N N N N N 135.638 125.990 133.153 1.296  -3.009 -0.249 O6  YIJ 38 
YIJ H2  H2  H 0 1 N N N N N N 134.753 135.690 132.472 -7.503 2.746  -1.112 H2  YIJ 39 
YIJ H3  H3  H 0 1 N N N N N N 135.303 133.381 131.823 -6.658 0.521  -0.489 H3  YIJ 40 
YIJ H4  H4  H 0 1 N N N N N N 135.755 130.219 130.082 -2.842 -2.215 0.432  H4  YIJ 41 
YIJ H6  H6  H 0 1 N N N N N N 136.759 127.631 129.487 -0.940 0.979  0.183  H6  YIJ 42 
YIJ H7  H7  H 0 1 N N N N N N 135.046 127.802 128.971 0.334  0.671  1.388  H7  YIJ 43 
YIJ H8  H8  H 0 1 N N N N N N 136.363 123.654 127.238 2.553  2.965  -1.532 H8  YIJ 44 
YIJ H9  H9  H 0 1 N N N N N N 137.318 122.183 127.625 4.288  2.906  -1.928 H9  YIJ 45 
YIJ H10 H10 H 0 1 N N N N N N 139.218 123.305 127.077 4.796  3.626  0.157  H10 YIJ 46 
YIJ H11 H11 H 0 1 N N N N N N 138.272 124.802 126.778 3.059  3.710  0.543  H11 YIJ 47 
YIJ H12 H12 H 0 1 N N N N N N 138.121 121.727 129.804 5.604  0.864  -1.491 H12 YIJ 48 
YIJ H13 H13 H 0 1 N N N N N N 137.699 124.523 133.027 3.443  -2.677 -0.388 H13 YIJ 49 
YIJ H15 H15 H 0 1 N N N N N N 133.269 127.449 130.404 0.028  -1.306 -1.982 H15 YIJ 50 
YIJ H16 H16 H 0 1 N N N N N N 133.756 125.792 130.898 -1.396 -0.411 -1.444 H16 YIJ 51 
YIJ H17 H17 H 0 1 N N N N N N 132.875 131.918 135.015 -2.879 2.269  0.543  H17 YIJ 52 
YIJ H18 H18 H 0 1 N N N N N N 136.549 129.268 133.358 -0.610 -2.433 3.118  H18 YIJ 53 
YIJ H20 H20 H 0 1 N N N N N N 137.803 127.077 133.291 1.791  -2.760 2.153  H20 YIJ 54 
YIJ H21 H21 H 0 1 N N N N N N 138.084 127.533 131.576 1.660  -0.981 2.338  H21 YIJ 55 
YIJ H22 H22 H 0 1 N N N N N N 134.791 125.319 129.314 0.848  0.777  -1.614 H22 YIJ 56 
YIJ H23 H23 H 0 1 N N N N N N 135.307 122.887 130.740 3.825  0.850  -3.335 H23 YIJ 57 
YIJ H24 H24 H 0 1 N N N N N N 134.729 123.201 129.069 3.054  -0.570 -2.587 H24 YIJ 58 
YIJ H25 H25 H 0 1 N N N N N N 135.604 121.678 129.445 2.105  0.908  -2.877 H25 YIJ 59 
YIJ H26 H26 H 0 1 N N N N N N 132.335 134.233 135.652 -3.746 4.484  -0.080 H26 YIJ 60 
YIJ H27 H27 H 0 1 N N N N N N 140.051 122.804 129.378 6.084  1.555  0.606  H27 YIJ 61 
YIJ H28 H28 H 0 1 N N N N N N 139.731 123.960 130.716 5.271  0.118  1.276  H28 YIJ 62 
YIJ H29 H29 H 0 1 N N N N N N 136.870 122.164 131.845 5.052  -1.358 -1.853 H29 YIJ 63 
YIJ H30 H30 H 0 1 N N N N N N 138.611 122.451 132.181 5.597  -1.403 -0.169 H30 YIJ 64 
YIJ H32 H32 H 0 1 N N N N N N 133.097 126.106 134.326 -1.362 -4.525 -1.584 H32 YIJ 65 
YIJ H33 H33 H 0 1 N N N N N N 132.387 125.210 132.940 -0.110 -3.539 -2.371 H33 YIJ 66 
YIJ H34 H34 H 0 1 N N N N N N 133.272 136.113 134.384 -6.051 4.720  -0.907 H34 YIJ 67 
YIJ H35 H35 H 0 1 N N N N N N 134.513 124.600 132.104 -0.395 -3.663 0.632  H35 YIJ 68 
YIJ H36 H36 H 0 1 N N N N N N 134.610 124.343 133.880 0.532  -4.874 -0.259 H36 YIJ 69 
YIJ H37 H37 H 0 1 N N N N N N 131.454 127.778 133.342 -3.122 -3.293 -2.425 H37 YIJ 70 
YIJ H38 H38 H 0 1 N N N N N N 131.920 128.588 131.808 -3.213 -1.533 -2.173 H38 YIJ 71 
YIJ H39 H39 H 0 1 N N N N N N 131.250 126.922 131.776 -2.041 -2.207 -3.331 H39 YIJ 72 
YIJ H40 H40 H 0 1 N N N N N N 133.461 131.039 130.051 -4.087 -2.057 2.570  H40 YIJ 73 
YIJ H41 H41 H 0 1 N N N N N N 133.539 129.287 129.660 -2.632 -3.066 2.751  H41 YIJ 74 
YIJ H42 H42 H 0 1 N N N N N N 132.997 129.821 131.287 -2.639 -1.395 3.365  H42 YIJ 75 
YIJ H43 H43 H 0 1 N N N N N N 135.895 124.942 127.287 0.184  2.909  -0.743 H43 YIJ 76 
YIJ H44 H44 H 0 1 N N N N N N 140.543 125.707 129.323 3.592  2.873  2.814  H44 YIJ 77 
# 
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 
YIJ C21 C20 SING N N 1  
YIJ C21 C22 SING N N 2  
YIJ O3  C16 SING N N 3  
YIJ C20 C18 SING N N 4  
YIJ O5  C22 SING N N 5  
YIJ C22 O4  SING N N 6  
YIJ C22 C23 SING N N 7  
YIJ C16 C15 SING N N 8  
YIJ C16 C17 SING N N 9  
YIJ O4  C17 SING N N 10 
YIJ C18 C19 SING N N 11 
YIJ C18 C17 SING N N 12 
YIJ C18 C24 SING N N 13 
YIJ C15 C14 SING N N 14 
YIJ C17 C27 SING N N 15 
YIJ C23 C24 SING N N 16 
YIJ C24 C25 SING N N 17 
YIJ C9  C8  SING N N 18 
YIJ C8  C10 SING N N 19 
YIJ C8  O2  SING N N 20 
YIJ C14 C28 SING N N 21 
YIJ C14 C10 SING N N 22 
YIJ C14 C13 SING N N 23 
YIJ C28 N1  SING N N 24 
YIJ C27 C13 SING N N 25 
YIJ C27 C26 DOUB N N 26 
YIJ C10 C11 DOUB N N 27 
YIJ C25 C26 SING N N 28 
YIJ O2  C7  SING N N 29 
YIJ C13 C12 SING N N 30 
YIJ C13 O6  SING N N 31 
YIJ C31 N1  SING N N 32 
YIJ C12 C11 SING N N 33 
YIJ N1  C29 SING N N 34 
YIJ C5  C4  DOUB Y N 35 
YIJ C5  C6  SING Y N 36 
YIJ C7  C6  SING N N 37 
YIJ C7  O1  DOUB N N 38 
YIJ C4  C3  SING Y N 39 
YIJ C30 O6  SING N N 40 
YIJ C30 C29 SING N N 41 
YIJ C6  C1  DOUB Y N 42 
YIJ C3  C2  DOUB Y N 43 
YIJ C1  C2  SING Y N 44 
YIJ C4  H2  SING N N 45 
YIJ C5  H3  SING N N 46 
YIJ C8  H4  SING N N 47 
YIJ C15 H6  SING N N 48 
YIJ C15 H7  SING N N 49 
YIJ C20 H8  SING N N 50 
YIJ C20 H9  SING N N 51 
YIJ C21 H10 SING N N 52 
YIJ C21 H11 SING N N 53 
YIJ C24 H12 SING N N 54 
YIJ C26 H13 SING N N 55 
YIJ C28 H15 SING N N 56 
YIJ C28 H16 SING N N 57 
YIJ C1  H17 SING N N 58 
YIJ C11 H18 SING N N 59 
YIJ C12 H20 SING N N 60 
YIJ C12 H21 SING N N 61 
YIJ C16 H22 SING N N 62 
YIJ C19 H23 SING N N 63 
YIJ C19 H24 SING N N 64 
YIJ C19 H25 SING N N 65 
YIJ C2  H26 SING N N 66 
YIJ C23 H27 SING N N 67 
YIJ C23 H28 SING N N 68 
YIJ C25 H29 SING N N 69 
YIJ C25 H30 SING N N 70 
YIJ C29 H32 SING N N 71 
YIJ C29 H33 SING N N 72 
YIJ C3  H34 SING N N 73 
YIJ C30 H35 SING N N 74 
YIJ C30 H36 SING N N 75 
YIJ C31 H37 SING N N 76 
YIJ C31 H38 SING N N 77 
YIJ C31 H39 SING N N 78 
YIJ C9  H40 SING N N 79 
YIJ C9  H41 SING N N 80 
YIJ C9  H42 SING N N 81 
YIJ O3  H43 SING N N 82 
YIJ O5  H44 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 
YIJ SMILES           ACDLabs              12.01 "CC(OC(=O)c1ccccc1)C1=CCC23OCCN(C)CC13CC(O)C13OC4(O)CC(CC=C12)C3(C)CC4"                                                                                                                                                               
YIJ InChI            InChI                1.06  "InChI=1S/C31H39NO6/c1-20(37-26(34)21-7-5-4-6-8-21)23-11-12-30-24-10-9-22-17-29(35)14-13-27(22,2)31(24,38-29)25(33)18-28(23,30)19-32(3)15-16-36-30/h4-8,10-11,20,22,25,33,35H,9,12-19H2,1-3H3/t20-,22-,25-,27+,28+,29-,30+,31+/m1/s1" 
YIJ InChIKey         InChI                1.06  BQDUFJGPBNLKPK-UDTYFQFOSA-N                                                                                                                                                                                                           
YIJ SMILES_CANONICAL CACTVS               3.385 "C[C@@H](OC(=O)c1ccccc1)C2=CC[C@@]34OCCN(C)C[C@@]23C[C@@H](O)[C@]56O[C@]7(O)CC[C@@]5(C)[C@H](CC=C46)C7"                                                                                                                               
YIJ SMILES           CACTVS               3.385 "C[CH](OC(=O)c1ccccc1)C2=CC[C]34OCCN(C)C[C]23C[CH](O)[C]56O[C]7(O)CC[C]5(C)[CH](CC=C46)C7"                                                                                                                                            
YIJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](C1=CC[C@@]23[C@@]1(C[C@H]([C@@]45C2=CC[C@H]6[C@@]4(CC[C@](C6)(O5)O)C)O)CN(CCO3)C)OC(=O)c7ccccc7"                                                                                                                              
YIJ SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C1=CCC23C1(CC(C45C2=CCC6C4(CCC(C6)(O5)O)C)O)CN(CCO3)C)OC(=O)c7ccccc7"                                                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           YIJ 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        "(1R)-1-[(5aR,7aR,9R,11aS,11bS,12R,13aR)-9,12-dihydroxy-2,11a-dimethyl-1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-7H-9,11b-epoxy-13a,5a-prop[1]enophenanthro[2,1-f][1,4]oxazepin-14-yl]ethyl benzoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YIJ "Create component" 2023-06-19 RCSB 
YIJ "Initial release"  2024-03-06 RCSB 
# 
