data_A1IKI
# 
_chem_comp.id                                    A1IKI 
_chem_comp.name                                  "(4~{R})-6-[(~{E})-5-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)pent-1-enyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H29 N3 O3" 
_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                        407.505 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IKI 
_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        9GEW 
_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 
A1IKI C20  C1  C 0 1 N N N N N N 2.808  3.344  -1.345 3.673  -2.437 0.397  C20  A1IKI 1  
A1IKI C14  C2  C 0 1 N N N N N N -2.408 0.955  1.824  -2.205 -0.342 -0.995 C14  A1IKI 2  
A1IKI C21  C3  C 0 1 N N N N N N 3.463  4.740  -1.476 4.735  -2.796 1.444  C21  A1IKI 3  
A1IKI C13  C4  C 0 1 Y N N N N N -3.010 1.354  3.134  -3.549 -0.891 -0.724 C13  A1IKI 4  
A1IKI C18  C5  C 0 1 N N N N N N 1.659  1.970  0.342  2.578  -0.568 -0.681 C18  A1IKI 5  
A1IKI C28  C6  C 0 1 Y N N N N N 0.723  4.476  1.628  4.716  1.015  -0.156 C28  A1IKI 6  
A1IKI C27  C7  C 0 1 Y N N N N N 0.093  5.690  2.018  5.904  1.719  -0.261 C27  A1IKI 7  
A1IKI C30  C8  C 0 1 N N N N N N -0.978 4.549  3.858  7.156  3.675  -0.772 C30  A1IKI 8  
A1IKI C26  C9  C 0 1 Y N N N N N 0.282  6.862  1.317  7.104  1.107  0.068  C26  A1IKI 9  
A1IKI C02  C10 C 0 1 N N R N N N -6.375 1.157  1.852  -4.447 2.033  0.607  C02  A1IKI 10 
A1IKI C03  C11 C 0 1 N N N N N N -7.347 1.966  1.047  -3.085 1.804  1.266  C03  A1IKI 11 
A1IKI C04  C12 C 0 1 N N N N N N -7.029 0.734  3.197  -5.543 1.495  1.523  C04  A1IKI 12 
A1IKI C05  C13 C 0 1 N N N N N N -7.300 1.925  4.063  -6.833 1.344  0.761  C05  A1IKI 13 
A1IKI C08  C14 C 0 1 Y N N N N N -4.884 2.098  4.487  -5.899 -0.562 -0.283 C08  A1IKI 14 
A1IKI C09  C15 C 0 1 Y N N N N N -4.340 1.752  3.242  -4.640 -0.031 -0.556 C09  A1IKI 15 
A1IKI C10  C16 C 0 1 Y N N N N N -4.054 2.053  5.615  -6.073 -1.934 -0.204 C10  A1IKI 16 
A1IKI C11  C17 C 0 1 Y N N N N N -2.748 1.674  5.516  -4.995 -2.783 -0.386 C11  A1IKI 17 
A1IKI C12  C18 C 0 1 Y N N N N N -2.219 1.321  4.268  -3.739 -2.272 -0.639 C12  A1IKI 18 
A1IKI C15  C19 C 0 1 N N N N N N -1.120 1.056  1.513  -1.174 -1.161 -1.160 C15  A1IKI 19 
A1IKI C16  C20 C 0 1 N N N N N N -0.547 0.637  0.231  0.197  -0.600 -1.436 C16  A1IKI 20 
A1IKI C17  C21 C 0 1 N N N N N N 0.300  1.731  -0.412 1.186  -1.137 -0.400 C17  A1IKI 21 
A1IKI C23  C22 C 0 1 Y N N N N N 1.725  5.646  -0.219 5.927  -0.916 0.607  C23  A1IKI 22 
A1IKI C24  C23 C 0 1 Y N N N N N 1.573  4.446  0.474  4.721  -0.306 0.281  C24  A1IKI 23 
A1IKI C25  C24 C 0 1 Y N N N N N 1.112  6.825  0.198  7.114  -0.206 0.500  C25  A1IKI 24 
A1IKI N01  N1  N 0 1 N N N N N N -5.113 1.824  2.080  -4.480 1.347  -0.688 N01  A1IKI 25 
A1IKI N07  N2  N 0 1 N N N N N N -6.214 2.521  4.682  -6.985 0.305  -0.087 N07  A1IKI 26 
A1IKI N19  N3  N 0 1 N N N N N N 2.200  3.259  0.006  3.500  -0.980 0.385  N19  A1IKI 27 
A1IKI O06  O1  O 0 1 N N N N N N -8.435 2.370  4.239  -7.728 2.148  0.909  O06  A1IKI 28 
A1IKI O22  O2  O 0 1 N N N N N N 2.496  5.768  -1.322 5.974  -2.209 1.032  O22  A1IKI 29 
A1IKI O29  O3  O 0 1 N N N N N N -0.709 5.748  3.121  5.894  3.010  -0.688 O29  A1IKI 30 
A1IKI H201 H1  H 0 0 N N N N N N 3.570  2.560  -1.464 3.999  -2.775 -0.586 H201 A1IKI 31 
A1IKI H202 H2  H 0 0 N N N N N N 2.032  3.220  -2.114 2.727  -2.915 0.653  H202 A1IKI 32 
A1IKI H141 H3  H 0 0 N N N N N N -3.072 0.554  1.073  -2.061 0.726  -1.060 H141 A1IKI 33 
A1IKI H212 H4  H 0 0 N N N N N N 4.234  4.851  -0.699 4.444  -2.398 2.417  H212 A1IKI 34 
A1IKI H211 H5  H 0 0 N N N N N N 3.928  4.828  -2.469 4.842  -3.879 1.506  H211 A1IKI 35 
A1IKI H181 H6  H 0 0 N N N N N N 1.485  1.922  1.427  2.938  -0.945 -1.638 H181 A1IKI 36 
A1IKI H182 H7  H 0 0 N N N N N N 2.377  1.189  0.051  2.526  0.521  -0.715 H182 A1IKI 37 
A1IKI H281 H8  H 0 0 N N N N N N 0.561  3.576  2.202  3.782  1.493  -0.413 H281 A1IKI 38 
A1IKI H303 H9  H 0 0 N N N N N N -1.636 4.781  4.708  7.622  3.696  0.212  H303 A1IKI 39 
A1IKI H302 H10 H 0 0 N N N N N N -1.471 3.818  3.201  7.802  3.141  -1.469 H302 A1IKI 40 
A1IKI H301 H11 H 0 0 N N N N N N -0.033 4.128  4.231  7.006  4.696  -1.125 H301 A1IKI 41 
A1IKI H261 H12 H 0 0 N N N N N N -0.198 7.779  1.625  8.031  1.656  -0.013 H261 A1IKI 42 
A1IKI H021 H13 H 0 0 N N N N N N -6.175 0.232  1.292  -4.598 3.101  0.453  H021 A1IKI 43 
A1IKI H032 H14 H 0 0 N N N N N N -8.279 1.396  0.916  -2.299 2.201  0.624  H032 A1IKI 44 
A1IKI H033 H15 H 0 0 N N N N N N -7.564 2.907  1.573  -3.058 2.314  2.230  H033 A1IKI 45 
A1IKI H031 H16 H 0 0 N N N N N N -6.911 2.188  0.062  -2.928 0.736  1.416  H031 A1IKI 46 
A1IKI H041 H17 H 0 0 N N N N N N -7.978 0.218  2.988  -5.240 0.525  1.916  H041 A1IKI 47 
A1IKI H042 H18 H 0 0 N N N N N N -6.349 0.051  3.728  -5.695 2.188  2.350  H042 A1IKI 48 
A1IKI H101 H19 H 0 0 N N N N N N -4.456 2.323  6.580  -7.052 -2.342 -0.004 H101 A1IKI 49 
A1IKI H111 H20 H 0 0 N N N N N N -2.124 1.646  6.397  -5.137 -3.852 -0.324 H111 A1IKI 50 
A1IKI H121 H21 H 0 0 N N N N N N -1.185 1.020  4.191  -2.901 -2.941 -0.773 H121 A1IKI 51 
A1IKI H151 H22 H 0 0 N N N N N N -0.453 1.474  2.252  -1.318 -2.229 -1.095 H151 A1IKI 52 
A1IKI H162 H23 H 0 0 N N N N N N 0.086  -0.247 0.399  0.518  -0.900 -2.434 H162 A1IKI 53 
A1IKI H161 H24 H 0 0 N N N N N N -1.367 0.376  -0.454 0.163  0.488  -1.378 H161 A1IKI 54 
A1IKI H172 H25 H 0 0 N N N N N N 0.520  1.441  -1.450 1.220  -2.225 -0.459 H172 A1IKI 55 
A1IKI H171 H26 H 0 0 N N N N N N -0.275 2.669  -0.407 0.866  -0.837 0.598  H171 A1IKI 56 
A1IKI H251 H27 H 0 0 N N N N N N 1.284  7.734  -0.360 8.049  -0.680 0.756  H251 A1IKI 57 
A1IKI H011 H28 H 0 0 N N N N N N -4.513 1.505  1.347  -5.192 1.738  -1.286 H011 A1IKI 58 
A1IKI H071 H29 H 0 0 N N N N N N -6.382 3.290  5.298  -7.825 0.161  -0.550 H071 A1IKI 59 
# 
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 
A1IKI C02 N01  SING N N 1  
A1IKI C03 C02  SING N N 2  
A1IKI C04 C02  SING N N 3  
A1IKI C05 C04  SING N N 4  
A1IKI O06 C05  DOUB N N 5  
A1IKI N07 C05  SING N N 6  
A1IKI C08 N07  SING N N 7  
A1IKI C09 C08  DOUB Y N 8  
A1IKI C10 C08  SING Y N 9  
A1IKI C11 C10  DOUB Y N 10 
A1IKI C12 C11  SING Y N 11 
A1IKI C13 C12  DOUB Y N 12 
A1IKI C14 C13  SING N N 13 
A1IKI C15 C14  DOUB N E 14 
A1IKI C16 C15  SING N N 15 
A1IKI C17 C16  SING N N 16 
A1IKI C18 C17  SING N N 17 
A1IKI N19 C18  SING N N 18 
A1IKI C20 N19  SING N N 19 
A1IKI C21 C20  SING N N 20 
A1IKI O22 C21  SING N N 21 
A1IKI C23 O22  SING N N 22 
A1IKI C24 C23  DOUB Y N 23 
A1IKI C25 C23  SING Y N 24 
A1IKI C26 C25  DOUB Y N 25 
A1IKI C27 C26  SING Y N 26 
A1IKI C28 C27  DOUB Y N 27 
A1IKI O29 C27  SING N N 28 
A1IKI C30 O29  SING N N 29 
A1IKI N01 C09  SING N N 30 
A1IKI C09 C13  SING Y N 31 
A1IKI N19 C24  SING N N 32 
A1IKI C24 C28  SING Y N 33 
A1IKI C20 H201 SING N N 34 
A1IKI C20 H202 SING N N 35 
A1IKI C14 H141 SING N N 36 
A1IKI C21 H212 SING N N 37 
A1IKI C21 H211 SING N N 38 
A1IKI C18 H181 SING N N 39 
A1IKI C18 H182 SING N N 40 
A1IKI C28 H281 SING N N 41 
A1IKI C30 H303 SING N N 42 
A1IKI C30 H302 SING N N 43 
A1IKI C30 H301 SING N N 44 
A1IKI C26 H261 SING N N 45 
A1IKI C02 H021 SING N N 46 
A1IKI C03 H032 SING N N 47 
A1IKI C03 H033 SING N N 48 
A1IKI C03 H031 SING N N 49 
A1IKI C04 H041 SING N N 50 
A1IKI C04 H042 SING N N 51 
A1IKI C10 H101 SING N N 52 
A1IKI C11 H111 SING N N 53 
A1IKI C12 H121 SING N N 54 
A1IKI C15 H151 SING N N 55 
A1IKI C16 H162 SING N N 56 
A1IKI C16 H161 SING N N 57 
A1IKI C17 H172 SING N N 58 
A1IKI C17 H171 SING N N 59 
A1IKI C25 H251 SING N N 60 
A1IKI N01 H011 SING N N 61 
A1IKI N07 H071 SING N N 62 
# 
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 
A1IKI InChI            InChI                1.06  "InChI=1S/C24H29N3O3/c1-17-15-23(28)26-20-9-6-8-18(24(20)25-17)7-4-3-5-12-27-13-14-30-22-11-10-19(29-2)16-21(22)27/h4,6-11,16-17,25H,3,5,12-15H2,1-2H3,(H,26,28)/t17-/m1/s1" 
A1IKI InChIKey         InChI                1.06  GEUPZGDPLUFWOK-QGZVFWFLSA-N                                                                                                                                                  
A1IKI SMILES_CANONICAL CACTVS               3.385 "COc1ccc2OCCN(CCC\C=C\c3cccc4NC(=O)C[C@@H](C)Nc34)c2c1"                                                                                                                      
A1IKI SMILES           CACTVS               3.385 "COc1ccc2OCCN(CCCC=Cc3cccc4NC(=O)C[CH](C)Nc34)c2c1"                                                                                                                          
A1IKI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CC(=O)Nc2cccc(c2N1)/C=C/CCCN3CCOc4c3cc(cc4)OC"                                                                                                                      
A1IKI SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CC(=O)Nc2cccc(c2N1)C=CCCCN3CCOc4c3cc(cc4)OC"                                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1IKI 
_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-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)pent-1-enyl]-4-methyl-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 
A1IKI "Create component" 2024-08-12 PDBE 
A1IKI "Initial release"  2025-08-20 RCSB 
# 
