data_YFU
# 
_chem_comp.id                                    YFU 
_chem_comp.name                                  "1-ethyl-8-[(2-methoxy-7-azaspiro[3.5]nonan-7-yl)carbonyl]-4-[2-oxidanylidene-2-[(3~{S})-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2,3-dihydro-1,4-benzodiazepin-5-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H40 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-11-30 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        544.684 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YFU 
_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        8X6L 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
YFU C22 C1  C 0 1 Y N N N N N 154.499 121.656 123.181 -9.897  2.323  0.170  C22 YFU 1  
YFU C1  C2  C 0 1 N N N N N N 156.926 129.974 119.291 4.523   -0.039 -0.341 C1  YFU 2  
YFU N1  N1  N 0 1 N N N N N N 156.966 131.386 119.605 5.135   -1.215 0.292  N1  YFU 3  
YFU O1  O1  O 0 1 N N N N N N 156.322 130.687 114.152 8.145   3.936  -0.303 O1  YFU 4  
YFU C2  C3  C 0 1 N N N N N N 157.964 129.708 118.205 4.869   1.204  0.488  C2  YFU 5  
YFU N2  N2  N 0 1 N N N N N N 157.452 128.014 125.957 -1.820  -0.852 -0.464 N2  YFU 6  
YFU O2  O2  O 0 1 N N N N N N 157.266 133.065 121.068 4.905   -3.273 1.092  O2  YFU 7  
YFU C3  C4  C 0 1 N N N N N N 157.827 130.725 117.097 6.381   1.264  0.694  C3  YFU 8  
YFU N3  N3  N 0 1 N N N N N N 158.374 123.743 125.518 -5.957  0.100  1.850  N3  YFU 9  
YFU O3  O3  O 0 1 N N N N N N 159.485 128.544 125.521 -2.041  -2.943 0.296  O3  YFU 10 
YFU C4  C5  C 0 1 N N N N N N 158.287 130.399 115.496 7.155   1.673  -0.566 C4  YFU 11 
YFU N4  N4  N 0 1 N N N N N N 156.406 130.438 125.955 0.423   -1.267 -2.068 N4  YFU 12 
YFU O4  O4  O 0 1 N N N N N N 158.413 125.059 127.787 -3.336  -0.014 1.502  O4  YFU 13 
YFU C5  C6  C 0 1 N N N N N N 156.939 129.998 115.308 6.983   3.129  -0.100 C5  YFU 14 
YFU C6  C7  C 0 1 N N N N N N 155.906 129.744 113.200 7.861   5.317  -0.535 C6  YFU 15 
YFU C7  C8  C 0 1 N N N N N N 156.281 130.376 116.503 6.859   2.576  1.330  C7  YFU 16 
YFU C8  C9  C 0 1 N N N N N N 157.922 132.124 117.669 6.942   0.018  1.376  C8  YFU 17 
YFU C9  C10 C 0 1 N N N N N N 156.719 132.352 118.586 6.583   -1.217 0.541  C9  YFU 18 
YFU C10 C11 C 0 1 N N N N N N 157.257 131.918 120.921 4.380   -2.275 0.639  C10 YFU 19 
YFU C11 C12 C 0 1 Y N N N N N 157.559 131.023 122.116 2.910   -2.225 0.469  C11 YFU 20 
YFU C12 C13 C 0 1 Y N N N N N 158.624 129.948 122.006 2.074   -2.652 1.505  C12 YFU 21 
YFU C13 C14 C 0 1 Y N N N N N 158.871 129.171 123.046 0.710   -2.596 1.353  C13 YFU 22 
YFU C14 C15 C 0 1 Y N N N N N 158.120 129.367 124.348 0.152   -2.115 0.169  C14 YFU 23 
YFU C15 C16 C 0 1 N N N N N N 158.359 128.671 125.282 -1.313  -2.012 0.010  C15 YFU 24 
YFU C16 C17 C 0 1 N N N N N N 157.914 127.176 127.082 -3.253  -0.728 -0.741 C16 YFU 25 
YFU C17 C18 C 0 1 N N N N N N 157.968 125.642 126.895 -3.963  -0.237 0.495  C17 YFU 26 
YFU C18 C19 C 0 1 N N S N N N 157.463 124.827 125.813 -5.455  -0.025 0.473  C18 YFU 27 
YFU C19 C20 C 0 1 N N N N N N 157.724 122.948 124.579 -7.422  0.045  1.863  C19 YFU 28 
YFU C20 C21 C 0 1 Y N N N N N 156.345 122.721 124.431 -7.996  1.050  0.899  C20 YFU 29 
YFU C21 C22 C 0 1 Y N N N N N 155.769 121.854 123.287 -9.329  1.408  1.034  C21 YFU 30 
YFU C23 C23 C 0 1 Y N N N N N 153.595 122.278 124.158 -9.134  2.885  -0.836 C23 YFU 31 
YFU C24 C24 C 0 1 Y N N N N N 154.065 123.005 125.112 -7.806  2.531  -0.971 C24 YFU 32 
YFU C25 C25 C 0 1 Y N N N N N 155.585 123.230 125.241 -7.234  1.613  -0.102 C25 YFU 33 
YFU C26 C26 C 0 1 N N N N N N 156.174 124.106 126.367 -5.779  1.265  -0.281 C26 YFU 34 
YFU C27 C27 C 0 1 N N N N N N 156.387 128.025 125.883 -0.922  0.281  -0.692 C27 YFU 35 
YFU C28 C28 C 0 1 N N N N N N 155.916 129.034 126.762 -0.116  0.089  -1.968 C28 YFU 36 
YFU C29 C29 C 0 1 N N N N N N 156.073 131.718 126.518 -0.602  -2.207 -2.541 C29 YFU 37 
YFU C30 C30 C 0 1 N N N N N N 154.718 131.404 127.148 -0.882  -1.953 -4.023 C30 YFU 38 
YFU C31 C31 C 0 1 Y N N N N N 157.237 130.301 124.430 0.988   -1.704 -0.879 C31 YFU 39 
YFU C32 C32 C 0 1 Y N N N N N 156.917 131.200 123.247 2.365   -1.751 -0.722 C32 YFU 40 
YFU H1  H1  H 0 1 N N N N N N 154.105 121.041 122.385 -10.936 2.595  0.278  H1  YFU 41 
YFU H2  H2  H 0 1 N N N N N N 157.164 129.384 120.189 4.914   0.077  -1.352 H2  YFU 42 
YFU H3  H3  H 0 1 N N N N N N 155.925 129.700 118.927 3.441   -0.165 -0.377 H3  YFU 43 
YFU H4  H4  H 0 1 N N N N N N 158.972 129.777 118.640 4.537   2.098  -0.039 H4  YFU 44 
YFU H5  H5  H 0 1 N N N N N N 157.811 128.699 117.794 4.372   1.145  1.457  H5  YFU 45 
YFU H7  H7  H 0 1 N N N N N N 159.229 124.099 125.141 -5.563  -0.614 2.445  H7  YFU 46 
YFU H9  H9  H 0 1 N N N N N N 159.032 129.599 115.379 8.191   1.335  -0.572 H9  YFU 47 
YFU H10 H10 H 0 1 N N N N N N 158.598 131.278 114.912 6.629   1.447  -1.494 H10 YFU 48 
YFU H14 H14 H 0 1 N N N N N N 156.879 128.909 115.163 6.072   3.601  -0.468 H14 YFU 49 
YFU H15 H15 H 0 1 N N N N N N 155.449 130.263 112.345 8.795   5.860  -0.680 H15 YFU 50 
YFU H16 H16 H 0 1 N N N N N N 156.774 129.164 112.855 7.241   5.416  -1.426 H16 YFU 51 
YFU H17 H17 H 0 1 N N N N N N 155.169 129.066 113.654 7.331   5.728  0.324  H17 YFU 52 
YFU H18 H18 H 0 1 N N N N N N 155.756 129.561 117.023 6.097   3.076  1.927  H18 YFU 53 
YFU H19 H19 H 0 1 N N N N N N 155.611 131.244 116.411 7.814   2.488  1.849  H19 YFU 54 
YFU H20 H20 H 0 1 N N N N N N 158.853 132.228 118.245 8.026   0.102  1.454  H20 YFU 55 
YFU H21 H21 H 0 1 N N N N N N 157.912 132.861 116.852 6.510   -0.078 2.372  H21 YFU 56 
YFU H22 H22 H 0 1 N N N N N N 155.771 132.155 118.064 6.859   -2.120 1.086  H22 YFU 57 
YFU H23 H23 H 0 1 N N N N N N 156.709 133.374 118.992 7.117   -1.184 -0.409 H23 YFU 58 
YFU H24 H24 H 0 1 N N N N N N 159.175 129.819 121.086 2.503   -3.028 2.422  H24 YFU 59 
YFU H25 H25 H 0 1 N N N N N N 159.613 128.391 122.968 0.063   -2.923 2.153  H25 YFU 60 
YFU H26 H26 H 0 1 N N N N N N 158.932 127.507 127.335 -3.407  -0.018 -1.554 H26 YFU 61 
YFU H27 H27 H 0 1 N N N N N N 157.243 127.375 127.930 -3.654  -1.701 -1.028 H27 YFU 62 
YFU H28 H28 H 0 1 N N N N N N 157.217 125.421 124.921 -5.940  -0.868 -0.019 H28 YFU 63 
YFU H29 H29 H 0 1 N N N N N N 158.043 123.352 123.607 -7.747  -0.956 1.578  H29 YFU 64 
YFU H30 H30 H 0 1 N N N N N N 158.155 121.946 124.720 -7.782  0.264  2.869  H30 YFU 65 
YFU H31 H31 H 0 1 N N N N N N 156.439 121.408 122.567 -9.926  0.969  1.820  H31 YFU 66 
YFU H32 H32 H 0 1 N N N N N N 152.529 122.125 124.076 -9.575  3.600  -1.515 H32 YFU 67 
YFU H33 H33 H 0 1 N N N N N N 153.392 123.459 125.824 -7.210  2.970  -1.757 H33 YFU 68 
YFU H34 H34 H 0 1 N N N N N N 156.442 123.475 127.227 -5.162  2.076  0.107  H34 YFU 69 
YFU H35 H35 H 0 1 N N N N N N 155.433 124.857 126.680 -5.568  1.127  -1.341 H35 YFU 70 
YFU H36 H36 H 0 1 N N N N N N 156.083 128.253 124.851 -1.512  1.194  -0.775 H36 YFU 71 
YFU H37 H37 H 0 1 N N N N N N 155.979 127.047 126.178 -0.239  0.371  0.153  H37 YFU 72 
YFU H38 H38 H 0 1 N N N N N N 154.822 128.994 126.871 0.709   0.801  -1.977 H38 YFU 73 
YFU H39 H39 H 0 1 N N N N N N 156.386 128.955 127.753 -0.759  0.281  -2.827 H39 YFU 74 
YFU H40 H40 H 0 1 N N N N N N 156.808 132.033 127.273 -0.247  -3.229 -2.408 H40 YFU 75 
YFU H41 H41 H 0 1 N N N N N N 155.990 132.493 125.742 -1.519  -2.064 -1.968 H41 YFU 76 
YFU H42 H42 H 0 1 N N N N N N 154.320 132.308 127.633 -1.238  -0.931 -4.156 H42 YFU 77 
YFU H43 H43 H 0 1 N N N N N N 154.019 131.069 126.367 0.034   -2.096 -4.596 H43 YFU 78 
YFU H44 H44 H 0 1 N N N N N N 154.838 130.609 127.898 -1.643  -2.650 -4.374 H44 YFU 79 
YFU H46 H46 H 0 1 N N N N N N 156.170 131.975 123.336 3.013   -1.421 -1.521 H46 YFU 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 
YFU C22 C21 DOUB Y N 1  
YFU C22 C23 SING Y N 2  
YFU C1  N1  SING N N 3  
YFU C1  C2  SING N N 4  
YFU N1  C9  SING N N 5  
YFU N1  C10 SING N N 6  
YFU O1  C5  SING N N 7  
YFU O1  C6  SING N N 8  
YFU C2  C3  SING N N 9  
YFU N2  C15 SING N N 10 
YFU N2  C16 SING N N 11 
YFU N2  C27 SING N N 12 
YFU O2  C10 DOUB N N 13 
YFU C3  C7  SING N N 14 
YFU C3  C8  SING N N 15 
YFU N3  C18 SING N N 16 
YFU N3  C19 SING N N 17 
YFU O3  C15 DOUB N N 18 
YFU C4  C5  SING N N 19 
YFU N4  C29 SING N N 20 
YFU O4  C17 DOUB N N 21 
YFU C5  C7  SING N N 22 
YFU C8  C9  SING N N 23 
YFU C10 C11 SING N N 24 
YFU C11 C12 DOUB Y N 25 
YFU C11 C32 SING Y N 26 
YFU C12 C13 SING Y N 27 
YFU C13 C14 DOUB Y N 28 
YFU C14 C15 SING N N 29 
YFU C14 C31 SING Y N 30 
YFU C16 C17 SING N N 31 
YFU C17 C18 SING N N 32 
YFU C18 C26 SING N N 33 
YFU C19 C20 SING N N 34 
YFU C20 C21 SING Y N 35 
YFU C20 C25 DOUB Y N 36 
YFU C23 C24 DOUB Y N 37 
YFU C24 C25 SING Y N 38 
YFU C25 C26 SING N N 39 
YFU C27 C28 SING N N 40 
YFU C29 C30 SING N N 41 
YFU C31 C32 DOUB Y N 42 
YFU C28 N4  SING N N 43 
YFU C22 H1  SING N N 44 
YFU C1  H2  SING N N 45 
YFU C1  H3  SING N N 46 
YFU C2  H4  SING N N 47 
YFU C2  H5  SING N N 48 
YFU N3  H7  SING N N 49 
YFU C4  H9  SING N N 50 
YFU C4  H10 SING N N 51 
YFU C5  H14 SING N N 52 
YFU C6  H15 SING N N 53 
YFU C6  H16 SING N N 54 
YFU C6  H17 SING N N 55 
YFU C7  H18 SING N N 56 
YFU C7  H19 SING N N 57 
YFU C8  H20 SING N N 58 
YFU C8  H21 SING N N 59 
YFU C9  H22 SING N N 60 
YFU C9  H23 SING N N 61 
YFU C12 H24 SING N N 62 
YFU C13 H25 SING N N 63 
YFU C16 H26 SING N N 64 
YFU C16 H27 SING N N 65 
YFU C18 H28 SING N N 66 
YFU C19 H29 SING N N 67 
YFU C19 H30 SING N N 68 
YFU C21 H31 SING N N 69 
YFU C23 H32 SING N N 70 
YFU C24 H33 SING N N 71 
YFU C26 H34 SING N N 72 
YFU C26 H35 SING N N 73 
YFU C27 H36 SING N N 74 
YFU C27 H37 SING N N 75 
YFU C28 H38 SING N N 76 
YFU C28 H39 SING N N 77 
YFU C29 H40 SING N N 78 
YFU C29 H41 SING N N 79 
YFU C30 H42 SING N N 80 
YFU C30 H43 SING N N 81 
YFU C30 H44 SING N N 82 
YFU C32 H46 SING N N 83 
YFU C3  C4  SING N N 84 
YFU N4  C31 SING N N 85 
# 
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 
YFU InChI            InChI                1.06  "InChI=1S/C32H40N4O4/c1-3-34-14-15-36(21-29(37)27-16-22-6-4-5-7-24(22)20-33-27)31(39)26-9-8-23(17-28(26)34)30(38)35-12-10-32(11-13-35)18-25(19-32)40-2/h4-9,17,25,27,33H,3,10-16,18-21H2,1-2H3/t27-/m0/s1" 
YFU InChIKey         InChI                1.06  QIAGGSLHFCTYMT-MHZLTWQESA-N                                                                                                                                                                                
YFU SMILES_CANONICAL CACTVS               3.385 "CCN1CCN(CC(=O)[C@@H]2Cc3ccccc3CN2)C(=O)c4ccc(cc14)C(=O)N5CCC6(CC5)CC(C6)OC"                                                                                                                               
YFU SMILES           CACTVS               3.385 "CCN1CCN(CC(=O)[CH]2Cc3ccccc3CN2)C(=O)c4ccc(cc14)C(=O)N5CCC6(CC5)CC(C6)OC"                                                                                                                                 
YFU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1CCN(C(=O)c2c1cc(cc2)C(=O)N3CCC4(CC3)CC(C4)OC)CC(=O)[C@@H]5Cc6ccccc6CN5"                                                                                                                               
YFU SMILES           "OpenEye OEToolkits" 2.0.7 "CCN1CCN(C(=O)c2c1cc(cc2)C(=O)N3CCC4(CC3)CC(C4)OC)CC(=O)C5Cc6ccccc6CN5"                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           YFU 
_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-ethyl-8-[(2-methoxy-7-azaspiro[3.5]nonan-7-yl)carbonyl]-4-[2-oxidanylidene-2-[(3~{S})-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2,3-dihydro-1,4-benzodiazepin-5-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 
YFU "Create component" 2023-11-30 PDBJ 
YFU "Initial release"  2025-02-26 RCSB 
# 
