data_A1IKM
# 
_chem_comp.id                                    A1IKM 
_chem_comp.name                                  "(4~{R})-6-[(~{E})-5-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)pent-1-enyl]-4-methyl-8-morpholin-4-ylcarbonyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H38 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-12 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        518.647 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IKM 
_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        9GET 
_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 
A1IKM C10 C1  C 0 1 Y N N N N N -12.786 13.466 -11.819 4.751   0.265  0.164  C10 A1IKM 1  
A1IKM C19 C2  C 0 1 N N N N N N -15.082 15.080 -13.368 5.639   -4.038 0.746  C19 A1IKM 2  
A1IKM C23 C3  C 0 1 N N N N N N -8.779  16.509 -11.008 -0.251  0.334  0.963  C23 A1IKM 3  
A1IKM C20 C4  C 0 1 Y N N N N N -11.447 15.309 -11.103 2.494   -0.363 0.775  C20 A1IKM 4  
A1IKM C12 C5  C 0 1 N N N N N N -13.924 15.560 -11.232 4.338   -1.993 1.128  C12 A1IKM 5  
A1IKM C21 C6  C 0 1 Y N N N N N -10.282 14.550 -11.233 2.036   0.883  0.357  C21 A1IKM 6  
A1IKM C18 C7  C 0 1 N N N N N N -15.196 16.130 -14.465 5.463   -4.958 -0.468 C18 A1IKM 7  
A1IKM C11 C8  C 0 1 Y N N N N N -12.699 14.826 -11.404 3.851   -0.674 0.682  C11 A1IKM 8  
A1IKM C29 C9  C 0 1 N N N N N N -6.120  21.475 -14.547 -5.427  -3.403 -0.456 C29 A1IKM 9  
A1IKM C30 C10 C 0 1 N N N N N N -6.078  20.503 -15.757 -6.883  -3.151 -0.059 C30 A1IKM 10 
A1IKM C28 C11 C 0 1 N N N N N N -6.283  20.690 -13.251 -4.551  -2.391 0.292  C28 A1IKM 11 
A1IKM C15 C12 C 0 1 N N N N N N -16.218 16.397 -11.805 5.763   -2.102 -0.867 C15 A1IKM 12 
A1IKM C16 C13 C 0 1 N N N N N N -16.537 17.347 -12.968 5.581   -3.115 -2.002 C16 A1IKM 13 
A1IKM C02 C14 C 0 1 N N R N N N -8.931  11.132 -11.258 2.753   4.131  0.322  C02 A1IKM 14 
A1IKM C03 C15 C 0 1 N N N N N N -8.172  10.242 -12.229 2.591   5.474  -0.392 C03 A1IKM 15 
A1IKM C04 C16 C 0 1 N N N N N N -10.233 10.464 -10.743 4.171   4.021  0.875  C04 A1IKM 16 
A1IKM C05 C17 C 0 1 N N N N N N -11.179 10.338 -11.878 5.142   3.712  -0.235 C05 A1IKM 17 
A1IKM C08 C18 C 0 1 Y N N N N N -11.629 12.683 -11.971 4.298   1.502  -0.250 C08 A1IKM 18 
A1IKM C09 C19 C 0 1 Y N N N N N -10.390 13.218 -11.663 2.940   1.818  -0.168 C09 A1IKM 19 
A1IKM C22 C20 C 0 1 N N N N N N -9.021  15.162 -10.900 0.602   1.219  0.467  C22 A1IKM 20 
A1IKM C24 C21 C 0 1 N N N N N N -7.492  17.117 -10.632 -1.714  0.677  1.075  C24 A1IKM 21 
A1IKM C25 C22 C 0 1 N N N N N N -6.952  17.982 -11.779 -2.544  -0.385 0.351  C25 A1IKM 22 
A1IKM C26 C23 C 0 1 N N N N N N -7.768  19.284 -12.005 -4.029  -0.036 0.464  C26 A1IKM 23 
A1IKM C31 C24 C 0 1 Y N N N N N -7.153  19.480 -15.724 -7.184  -1.676 -0.147 C31 A1IKM 24 
A1IKM C32 C25 C 0 1 Y N N N N N -7.877  19.207 -14.507 -6.180  -0.725 -0.219 C32 A1IKM 25 
A1IKM C33 C26 C 0 1 Y N N N N N -7.534  18.799 -16.872 -8.513  -1.280 -0.152 C33 A1IKM 26 
A1IKM C34 C27 C 0 1 Y N N N N N -8.574  17.820 -16.873 -8.847  0.056  -0.225 C34 A1IKM 27 
A1IKM C35 C28 C 0 1 Y N N N N N -9.276  17.563 -15.718 -7.846  1.016  -0.292 C35 A1IKM 28 
A1IKM C36 C29 C 0 1 Y N N N N N -8.913  18.241 -14.501 -6.519  0.627  -0.289 C36 A1IKM 29 
A1IKM C38 C30 C 0 1 N N N N N N -11.019 16.397 -14.537 -9.561  2.661  -0.362 C38 A1IKM 30 
A1IKM N01 N1  N 0 1 N N N N N N -9.238  12.391 -11.862 2.487   3.047  -0.627 N01 A1IKM 31 
A1IKM N07 N2  N 0 1 N N N N N N -11.844 11.324 -12.430 5.200   2.461  -0.737 N07 A1IKM 32 
A1IKM N14 N3  N 0 1 N N N N N N -14.990 15.673 -12.017 5.210   -2.683 0.367  N14 A1IKM 33 
A1IKM N27 N4  N 0 1 N N N N N N -7.525  19.890 -13.298 -4.826  -1.053 -0.236 N27 A1IKM 34 
A1IKM O06 O1  O 0 1 N N N N N N -11.369 9.193  -12.361 5.865   4.582  -0.674 O06 A1IKM 35 
A1IKM O13 O2  O 0 1 N N N N N N -14.021 16.200 -10.147 3.951   -2.458 2.183  O13 A1IKM 36 
A1IKM O17 O3  O 0 1 N N N N N N -15.552 17.433 -13.986 6.119   -4.377 -1.598 O17 A1IKM 37 
A1IKM O37 O4  O 0 1 N N N N N N -10.281 16.623 -15.736 -8.170  2.334  -0.361 O37 A1IKM 38 
A1IKM H1  H1  H 0 1 N N N N N N -13.754 13.031 -12.019 5.801   0.024  0.093  H1  A1IKM 39 
A1IKM H2  H2  H 0 1 N N N N N N -15.970 14.432 -13.408 5.026   -4.400 1.572  H2  A1IKM 40 
A1IKM H3  H3  H 0 1 N N N N N N -14.180 14.478 -13.550 6.687   -4.022 1.046  H3  A1IKM 41 
A1IKM H4  H4  H 0 1 N N N N N N -9.564  17.148 -11.384 0.103   -0.634 1.288  H4  A1IKM 42 
A1IKM H5  H5  H 0 1 N N N N N N -11.361 16.326 -10.749 1.801   -1.086 1.179  H5  A1IKM 43 
A1IKM H6  H6  H 0 1 N N N N N N -15.965 15.802 -15.180 5.902   -5.932 -0.254 H6  A1IKM 44 
A1IKM H7  H7  H 0 1 N N N N N N -14.225 16.202 -14.977 4.401   -5.076 -0.685 H7  A1IKM 45 
A1IKM H8  H8  H 0 1 N N N N N N -5.183  22.050 -14.509 -5.139  -4.417 -0.177 H8  A1IKM 46 
A1IKM H9  H9  H 0 1 N N N N N N -6.969  22.165 -14.664 -5.308  -3.269 -1.532 H9  A1IKM 47 
A1IKM H10 H10 H 0 1 N N N N N N -5.106  19.988 -15.758 -7.543  -3.696 -0.734 H10 A1IKM 48 
A1IKM H11 H11 H 0 1 N N N N N N -6.183  21.091 -16.681 -7.045  -3.494 0.962  H11 A1IKM 49 
A1IKM H12 H12 H 0 1 N N N N N N -5.422  20.018 -13.121 -4.786  -2.419 1.356  H12 A1IKM 50 
A1IKM H13 H13 H 0 1 N N N N N N -6.333  21.391 -12.404 -3.499  -2.636 0.143  H13 A1IKM 51 
A1IKM H14 H14 H 0 1 N N N N N N -16.127 16.986 -10.881 6.824   -1.890 -0.730 H14 A1IKM 52 
A1IKM H15 H15 H 0 1 N N N N N N -17.042 15.675 -11.700 5.234   -1.180 -1.108 H15 A1IKM 53 
A1IKM H16 H16 H 0 1 N N N N N N -16.679 18.355 -12.551 4.520   -3.226 -2.224 H16 A1IKM 54 
A1IKM H17 H17 H 0 1 N N N N N N -17.474 17.007 -13.433 6.104   -2.763 -2.891 H17 A1IKM 55 
A1IKM H18 H18 H 0 1 N N N N N N -8.283  11.304 -10.386 2.040   4.072  1.145  H18 A1IKM 56 
A1IKM H19 H19 H 0 1 N N N N N N -7.946  9.280  -11.746 3.307   5.538  -1.211 H19 A1IKM 57 
A1IKM H20 H20 H 0 1 N N N N N N -8.788  10.067 -13.124 1.579   5.555  -0.788 H20 A1IKM 58 
A1IKM H21 H21 H 0 1 N N N N N N -7.233  10.735 -12.521 2.772   6.285  0.313  H21 A1IKM 59 
A1IKM H22 H22 H 0 1 N N N N N N -10.681 11.085 -9.954  4.449   4.964  1.345  H22 A1IKM 60 
A1IKM H23 H23 H 0 1 N N N N N N -10.004 9.467  -10.339 4.209   3.223  1.616  H23 A1IKM 61 
A1IKM H24 H24 H 0 1 N N N N N N -8.223  14.527 -10.546 0.248   2.187  0.142  H24 A1IKM 62 
A1IKM H25 H25 H 0 1 N N N N N N -6.767  16.321 -10.407 -2.001  0.708  2.126  H25 A1IKM 63 
A1IKM H26 H26 H 0 1 N N N N N N -7.635  17.746 -9.741  -1.894  1.651  0.621  H26 A1IKM 64 
A1IKM H27 H27 H 0 1 N N N N N N -6.978  17.389 -12.705 -2.257  -0.415 -0.700 H27 A1IKM 65 
A1IKM H28 H28 H 0 1 N N N N N N -5.912  18.257 -11.549 -2.363  -1.359 0.805  H28 A1IKM 66 
A1IKM H29 H29 H 0 1 N N N N N N -7.496  20.008 -11.223 -4.317  -0.010 1.515  H29 A1IKM 67 
A1IKM H30 H30 H 0 1 N N N N N N -8.839  19.044 -11.927 -4.209  0.940  0.014  H30 A1IKM 68 
A1IKM H31 H31 H 0 1 N N N N N N -7.025  19.018 -17.799 -9.294  -2.025 -0.100 H31 A1IKM 69 
A1IKM H32 H32 H 0 1 N N N N N N -8.809  17.282 -17.779 -9.885  0.355  -0.231 H32 A1IKM 70 
A1IKM H33 H33 H 0 1 N N N N N N -9.432  18.013 -13.582 -5.741  1.373  -0.342 H33 A1IKM 71 
A1IKM H34 H34 H 0 1 N N N N N N -11.780 15.623 -14.715 -9.679  3.743  -0.420 H34 A1IKM 72 
A1IKM H35 H35 H 0 1 N N N N N N -10.335 16.063 -13.743 -10.044 2.196  -1.221 H35 A1IKM 73 
A1IKM H36 H36 H 0 1 N N N N N N -11.512 17.331 -14.228 -10.020 2.295  0.556  H36 A1IKM 74 
A1IKM H37 H37 H 0 1 N N N N N N -9.228  12.207 -12.845 2.873   3.258  -1.535 H37 A1IKM 75 
A1IKM H38 H38 H 0 1 N N N N N N -12.497 11.140 -13.165 5.850   2.230  -1.419 H38 A1IKM 76 
# 
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 
A1IKM C34 C33 DOUB Y N 1  
A1IKM C34 C35 SING Y N 2  
A1IKM C33 C31 SING Y N 3  
A1IKM C30 C31 SING N N 4  
A1IKM C30 C29 SING N N 5  
A1IKM O37 C35 SING N N 6  
A1IKM O37 C38 SING N N 7  
A1IKM C31 C32 DOUB Y N 8  
A1IKM C35 C36 DOUB Y N 9  
A1IKM C29 C28 SING N N 10 
A1IKM C32 C36 SING Y N 11 
A1IKM C32 N27 SING N N 12 
A1IKM C18 O17 SING N N 13 
A1IKM C18 C19 SING N N 14 
A1IKM O17 C16 SING N N 15 
A1IKM C19 N14 SING N N 16 
A1IKM N27 C28 SING N N 17 
A1IKM N27 C26 SING N N 18 
A1IKM C16 C15 SING N N 19 
A1IKM N07 C08 SING N N 20 
A1IKM N07 C05 SING N N 21 
A1IKM O06 C05 DOUB N N 22 
A1IKM C03 C02 SING N N 23 
A1IKM N14 C15 SING N N 24 
A1IKM N14 C12 SING N N 25 
A1IKM C26 C25 SING N N 26 
A1IKM C08 C10 DOUB Y N 27 
A1IKM C08 C09 SING Y N 28 
A1IKM C05 C04 SING N N 29 
A1IKM N01 C09 SING N N 30 
A1IKM N01 C02 SING N N 31 
A1IKM C10 C11 SING Y N 32 
A1IKM C25 C24 SING N N 33 
A1IKM C09 C21 DOUB Y N 34 
A1IKM C11 C12 SING N N 35 
A1IKM C11 C20 DOUB Y N 36 
A1IKM C02 C04 SING N N 37 
A1IKM C21 C20 SING Y N 38 
A1IKM C21 C22 SING N N 39 
A1IKM C12 O13 DOUB N N 40 
A1IKM C23 C22 DOUB N E 41 
A1IKM C23 C24 SING N N 42 
A1IKM C10 H1  SING N N 43 
A1IKM C19 H2  SING N N 44 
A1IKM C19 H3  SING N N 45 
A1IKM C23 H4  SING N N 46 
A1IKM C20 H5  SING N N 47 
A1IKM C18 H6  SING N N 48 
A1IKM C18 H7  SING N N 49 
A1IKM C29 H8  SING N N 50 
A1IKM C29 H9  SING N N 51 
A1IKM C30 H10 SING N N 52 
A1IKM C30 H11 SING N N 53 
A1IKM C28 H12 SING N N 54 
A1IKM C28 H13 SING N N 55 
A1IKM C15 H14 SING N N 56 
A1IKM C15 H15 SING N N 57 
A1IKM C16 H16 SING N N 58 
A1IKM C16 H17 SING N N 59 
A1IKM C02 H18 SING N N 60 
A1IKM C03 H19 SING N N 61 
A1IKM C03 H20 SING N N 62 
A1IKM C03 H21 SING N N 63 
A1IKM C04 H22 SING N N 64 
A1IKM C04 H23 SING N N 65 
A1IKM C22 H24 SING N N 66 
A1IKM C24 H25 SING N N 67 
A1IKM C24 H26 SING N N 68 
A1IKM C25 H27 SING N N 69 
A1IKM C25 H28 SING N N 70 
A1IKM C26 H29 SING N N 71 
A1IKM C26 H30 SING N N 72 
A1IKM C33 H31 SING N N 73 
A1IKM C34 H32 SING N N 74 
A1IKM C36 H33 SING N N 75 
A1IKM C38 H34 SING N N 76 
A1IKM C38 H35 SING N N 77 
A1IKM C38 H36 SING N N 78 
A1IKM N01 H37 SING N N 79 
A1IKM N07 H38 SING N N 80 
# 
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 
A1IKM InChI            InChI                1.06  "InChI=1S/C30H38N4O4/c1-21-17-28(35)32-26-19-24(30(36)34-13-15-38-16-14-34)18-23(29(26)31-21)7-4-3-5-11-33-12-6-8-22-9-10-25(37-2)20-27(22)33/h4,7,9-10,18-21,31H,3,5-6,8,11-17H2,1-2H3,(H,32,35)/b7-4+/t21-/m1/s1" 
A1IKM InChIKey         InChI                1.06  YARRLUKCMVZYJK-HXRGIAOBSA-N                                                                                                                                                                                         
A1IKM SMILES_CANONICAL CACTVS               3.385 "COc1ccc2CCCN(CCC\C=C\c3cc(cc4NC(=O)C[C@@H](C)Nc34)C(=O)N5CCOCC5)c2c1"                                                                                                                                              
A1IKM SMILES           CACTVS               3.385 "COc1ccc2CCCN(CCCC=Cc3cc(cc4NC(=O)C[CH](C)Nc34)C(=O)N5CCOCC5)c2c1"                                                                                                                                                  
A1IKM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CC(=O)Nc2cc(cc(c2N1)/C=C/CCCN3CCCc4c3cc(cc4)OC)C(=O)N5CCOCC5"                                                                                                                                              
A1IKM SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CC(=O)Nc2cc(cc(c2N1)C=CCCCN3CCCc4c3cc(cc4)OC)C(=O)N5CCOCC5"                                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IKM 
_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        "(4~{R})-6-[(~{E})-5-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)pent-1-enyl]-4-methyl-8-morpholin-4-ylcarbonyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-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 
A1IKM "Create component" 2024-08-12 PDBE 
A1IKM "Initial release"  2025-08-20 RCSB 
# 
