data_A1ECE
# 
_chem_comp.id                                    A1ECE 
_chem_comp.name                                  Conivaptan 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H26 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N-[4-[(2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)carbonyl]phenyl]-2-phenyl-benzamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-26 
_chem_comp.pdbx_modified_date                    2025-12-05 
_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                        498.574 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ECE 
_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        9JLL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1ECE C07  C1  C 0 1 N N N N N N 109.804 115.326 64.802 6.180  0.940  0.791  C07  A1ECE 1  
A1ECE C08  C2  C 0 1 N N N N N N 110.865 114.671 63.897 5.044  1.538  1.632  C08  A1ECE 2  
A1ECE C09  C3  C 0 1 Y N N N N N 110.058 115.075 66.335 5.690  0.636  -0.597 C09  A1ECE 3  
A1ECE C10  C4  C 0 1 Y N N N N N 111.112 115.736 66.954 4.805  -0.364 -0.891 C10  A1ECE 4  
A1ECE C11  C5  C 0 1 Y N N N N N 112.481 116.455 64.786 3.763  -0.593 1.331  C11  A1ECE 5  
A1ECE C12  C6  C 0 1 Y N N N N N 112.001 116.766 66.171 4.219  -1.228 0.162  C12  A1ECE 6  
A1ECE C13  C7  C 0 1 Y N N N N N 110.104 114.475 68.449 5.315  0.597  -2.749 C13  A1ECE 7  
A1ECE C14  C8  C 0 1 N N N N N N 113.304 114.541 63.430 2.658  1.488  1.212  C14  A1ECE 8  
A1ECE C15  C9  C 0 1 Y N N N N N 113.344 117.534 64.039 3.263  -1.357 2.370  C15  A1ECE 9  
A1ECE C16  C10 C 0 1 Y N N N N N 112.403 118.105 66.822 4.140  -2.605 0.039  C16  A1ECE 10 
A1ECE C17  C11 C 0 1 Y N N N N N 113.311 113.272 62.589 1.416  0.778  0.853  C17  A1ECE 11 
A1ECE C18  C12 C 0 1 Y N N N N N 113.738 118.848 64.693 3.198  -2.733 2.242  C18  A1ECE 12 
A1ECE C19  C13 C 0 1 Y N N N N N 113.260 119.144 66.107 3.628  -3.354 1.083  C19  A1ECE 13 
A1ECE C20  C14 C 0 1 N N N N N N 109.772 113.789 69.775 5.364  0.932  -4.217 C20  A1ECE 14 
A1ECE C21  C15 C 0 1 Y N N N N N 113.543 113.437 61.089 0.223  1.071  1.520  C21  A1ECE 15 
A1ECE C22  C16 C 0 1 Y N N N N N 113.200 111.870 63.174 1.427  -0.184 -0.161 C22  A1ECE 16 
A1ECE C23  C17 C 0 1 Y N N N N N 113.448 110.826 60.741 -0.920 -0.547 0.170  C23  A1ECE 17 
A1ECE C24  C18 C 0 1 Y N N N N N 113.612 112.225 60.172 -0.935 0.411  1.179  C24  A1ECE 18 
A1ECE C25  C19 C 0 1 Y N N N N N 113.269 110.653 62.251 0.266  -0.845 -0.494 C25  A1ECE 19 
A1ECE C26  C20 C 0 1 Y N N N N N 111.073 109.137 59.121 -4.531 -1.321 -0.345 C26  A1ECE 20 
A1ECE C27  C21 C 0 1 Y N N N N N 110.367 109.766 57.939 -5.759 -0.636 -0.405 C27  A1ECE 21 
A1ECE C28  C22 C 0 1 N N N N N N 112.578 108.952 59.111 -3.279 -0.581 -0.096 C28  A1ECE 22 
A1ECE C29  C23 C 0 1 Y N N N N N 111.123 110.306 56.745 -5.801 0.834  -0.226 C29  A1ECE 23 
A1ECE C30  C24 C 0 1 Y N N N N N 110.246 108.606 60.276 -4.506 -2.705 -0.517 C30  A1ECE 24 
A1ECE C31  C25 C 0 1 Y N N N N N 108.850 109.922 57.923 -6.932 -1.348 -0.635 C31  A1ECE 25 
A1ECE C32  C26 C 0 1 Y N N N N N 108.722 108.749 60.265 -5.680 -3.393 -0.743 C32  A1ECE 26 
A1ECE C33  C27 C 0 1 Y N N N N N 108.021 109.409 59.088 -6.888 -2.718 -0.803 C33  A1ECE 27 
A1ECE C34  C28 C 0 1 Y N N N N N 111.189 111.814 56.569 -5.082 1.665  -1.083 C34  A1ECE 28 
A1ECE C35  C29 C 0 1 Y N N N N N 111.778 109.382 55.739 -6.566 1.392  0.798  C35  A1ECE 29 
A1ECE C36  C30 C 0 1 Y N N N N N 111.912 112.425 55.379 -5.126 3.034  -0.911 C36  A1ECE 30 
A1ECE C37  C31 C 0 1 Y N N N N N 112.496 109.994 54.555 -6.602 2.762  0.961  C37  A1ECE 31 
A1ECE C38  C32 C 0 1 Y N N N N N 112.571 111.506 54.363 -5.881 3.581  0.110  C38  A1ECE 32 
A1ECE N03  N1  N 0 1 N N N N N N 112.168 115.235 64.059 3.802  0.798  1.388  N03  A1ECE 33 
A1ECE N04  N2  N 0 1 Y N N N N N 109.465 114.303 67.260 5.998  1.241  -1.773 N04  A1ECE 34 
A1ECE N05  N3  N 0 1 Y N N N N N 111.105 115.374 68.243 4.606  -0.362 -2.213 N05  A1ECE 35 
A1ECE N06  N4  N 0 1 N N N N N N 113.580 109.700 59.840 -2.094 -1.218 -0.170 N06  A1ECE 36 
A1ECE O01  O1  O 0 1 N N N N N N 114.404 114.964 63.535 2.650  2.697  1.350  O01  A1ECE 37 
A1ECE O02  O2  O 0 1 N N N N N N 112.983 108.069 58.429 -3.317 0.604  0.175  O02  A1ECE 38 
A1ECE H071 H1  H 0 0 N N N N N N 109.810 116.411 64.619 7.003  1.653  0.736  H071 A1ECE 39 
A1ECE H072 H2  H 0 0 N N N N N N 108.818 114.915 64.539 6.530  0.020  1.261  H072 A1ECE 40 
A1ECE H082 H3  H 0 0 N N N N N N 110.557 114.798 62.849 5.302  1.473  2.688  H082 A1ECE 41 
A1ECE H081 H4  H 0 0 N N N N N N 110.916 113.599 64.137 4.903  2.583  1.358  H081 A1ECE 42 
A1ECE H151 H5  H 0 0 N N N N N N 113.668 117.336 63.028 2.925  -0.880 3.278  H151 A1ECE 43 
A1ECE H161 H6  H 0 0 N N N N N N 112.064 118.315 67.825 4.476  -3.090 -0.866 H161 A1ECE 44 
A1ECE H181 H7  H 0 0 N N N N N N 114.349 119.562 64.161 2.808  -3.327 3.055  H181 A1ECE 45 
A1ECE H191 H8  H 0 0 N N N N N N 113.522 120.071 66.594 3.564  -4.428 0.993  H191 A1ECE 46 
A1ECE H201 H9  H 0 0 N N N N N N 110.471 114.133 70.552 6.163  0.363  -4.693 H201 A1ECE 47 
A1ECE H203 H10 H 0 0 N N N N N N 108.743 114.041 70.071 4.411  0.677  -4.680 H203 A1ECE 48 
A1ECE H202 H11 H 0 0 N N N N N N 109.863 112.699 69.657 5.554  1.998  -4.341 H202 A1ECE 49 
A1ECE H211 H12 H 0 0 N N N N N N 113.660 114.427 60.673 0.211  1.814  2.304  H211 A1ECE 50 
A1ECE H221 H13 H 0 0 N N N N N N 113.073 111.736 64.238 2.346  -0.410 -0.682 H221 A1ECE 51 
A1ECE H241 H14 H 0 0 N N N N N N 113.778 112.360 59.113 -1.858 0.640  1.692  H241 A1ECE 52 
A1ECE H251 H15 H 0 0 N N N N N N 113.191 109.660 62.669 0.275  -1.589 -1.277 H251 A1ECE 53 
A1ECE H301 H16 H 0 0 N N N N N N 110.735 108.125 61.110 -3.568 -3.238 -0.472 H301 A1ECE 54 
A1ECE H311 H17 H 0 0 N N N N N N 108.365 110.397 57.083 -7.878 -0.829 -0.682 H311 A1ECE 55 
A1ECE H321 H18 H 0 0 N N N N N N 108.142 108.379 61.097 -5.658 -4.465 -0.876 H321 A1ECE 56 
A1ECE H331 H19 H 0 0 N N N N N N 106.946 109.512 59.080 -7.801 -3.266 -0.981 H331 A1ECE 57 
A1ECE H341 H20 H 0 0 N N N N N N 110.718 112.458 57.296 -4.491 1.239  -1.880 H341 A1ECE 58 
A1ECE H351 H21 H 0 0 N N N N N N 111.734 108.310 55.864 -7.130 0.753  1.462  H351 A1ECE 59 
A1ECE H361 H22 H 0 0 N N N N N N 111.957 113.497 55.257 -4.568 3.678  -1.574 H361 A1ECE 60 
A1ECE H371 H23 H 0 0 N N N N N N 112.966 109.346 53.830 -7.194 3.195  1.753  H371 A1ECE 61 
A1ECE H381 H24 H 0 0 N N N N N N 113.089 111.921 53.511 -5.912 4.653  0.241  H381 A1ECE 62 
A1ECE H041 H25 H 0 0 N N N N N N 108.683 113.701 67.101 6.596  1.995  -1.892 H041 A1ECE 63 
A1ECE H061 H27 H 0 0 N N N N N N 114.519 109.387 59.698 -2.057 -2.143 -0.459 H061 A1ECE 64 
# 
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 
A1ECE C38 C37  DOUB Y N 1  
A1ECE C38 C36  SING Y N 2  
A1ECE C37 C35  SING Y N 3  
A1ECE C36 C34  DOUB Y N 4  
A1ECE C35 C29  DOUB Y N 5  
A1ECE C34 C29  SING Y N 6  
A1ECE C29 C27  SING N N 7  
A1ECE C31 C27  DOUB Y N 8  
A1ECE C31 C33  SING Y N 9  
A1ECE C27 C26  SING Y N 10 
A1ECE O02 C28  DOUB N N 11 
A1ECE C33 C32  DOUB Y N 12 
A1ECE C28 C26  SING N N 13 
A1ECE C28 N06  SING N N 14 
A1ECE C26 C30  DOUB Y N 15 
A1ECE N06 C23  SING N N 16 
A1ECE C24 C23  DOUB Y N 17 
A1ECE C24 C21  SING Y N 18 
A1ECE C32 C30  SING Y N 19 
A1ECE C23 C25  SING Y N 20 
A1ECE C21 C17  DOUB Y N 21 
A1ECE C25 C22  DOUB Y N 22 
A1ECE C17 C22  SING Y N 23 
A1ECE C17 C14  SING N N 24 
A1ECE C14 O01  DOUB N N 25 
A1ECE C14 N03  SING N N 26 
A1ECE C08 N03  SING N N 27 
A1ECE C08 C07  SING N N 28 
A1ECE C15 C18  DOUB Y N 29 
A1ECE C15 C11  SING Y N 30 
A1ECE N03 C11  SING N N 31 
A1ECE C18 C19  SING Y N 32 
A1ECE C11 C12  DOUB Y N 33 
A1ECE C07 C09  SING N N 34 
A1ECE C19 C16  DOUB Y N 35 
A1ECE C12 C16  SING Y N 36 
A1ECE C12 C10  SING N N 37 
A1ECE C09 C10  DOUB Y N 38 
A1ECE C09 N04  SING Y N 39 
A1ECE C10 N05  SING Y N 40 
A1ECE N04 C13  SING Y N 41 
A1ECE N05 C13  DOUB Y N 42 
A1ECE C13 C20  SING N N 43 
A1ECE C07 H071 SING N N 44 
A1ECE C07 H072 SING N N 45 
A1ECE C08 H082 SING N N 46 
A1ECE C08 H081 SING N N 47 
A1ECE C15 H151 SING N N 48 
A1ECE C16 H161 SING N N 49 
A1ECE C18 H181 SING N N 50 
A1ECE C19 H191 SING N N 51 
A1ECE C20 H201 SING N N 52 
A1ECE C20 H203 SING N N 53 
A1ECE C20 H202 SING N N 54 
A1ECE C21 H211 SING N N 55 
A1ECE C22 H221 SING N N 56 
A1ECE C24 H241 SING N N 57 
A1ECE C25 H251 SING N N 58 
A1ECE C30 H301 SING N N 59 
A1ECE C31 H311 SING N N 60 
A1ECE C32 H321 SING N N 61 
A1ECE C33 H331 SING N N 62 
A1ECE C34 H341 SING N N 63 
A1ECE C35 H351 SING N N 64 
A1ECE C36 H361 SING N N 65 
A1ECE C37 H371 SING N N 66 
A1ECE C38 H381 SING N N 67 
A1ECE N04 H041 SING N N 68 
A1ECE N06 H061 SING N N 69 
# 
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 
A1ECE InChI            InChI                1.06  "InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)" 
A1ECE InChIKey         InChI                1.06  IKENVDNFQMCRTR-UHFFFAOYSA-N                                                                                                                                                             
A1ECE SMILES_CANONICAL CACTVS               3.385 "Cc1[nH]c2CCN(C(=O)c3ccc(NC(=O)c4ccccc4c5ccccc5)cc3)c6ccccc6c2n1"                                                                                                                       
A1ECE SMILES           CACTVS               3.385 "Cc1[nH]c2CCN(C(=O)c3ccc(NC(=O)c4ccccc4c5ccccc5)cc3)c6ccccc6c2n1"                                                                                                                       
A1ECE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1[nH]c2c(n1)-c3ccccc3N(CC2)C(=O)c4ccc(cc4)NC(=O)c5ccccc5c6ccccc6"                                                                                                                    
A1ECE SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1[nH]c2c(n1)-c3ccccc3N(CC2)C(=O)c4ccc(cc4)NC(=O)c5ccccc5c6ccccc6"                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1ECE 
_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        "~{N}-[4-[(2-methyl-4,5-dihydro-3~{H}-imidazo[4,5-d][1]benzazepin-6-yl)carbonyl]phenyl]-2-phenyl-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ECE "Create component" 2024-09-26 PDBC 
A1ECE "Initial release"  2025-12-10 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1ECE 
_pdbx_chem_comp_synonyms.name         "N-[4-[(2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)carbonyl]phenyl]-2-phenyl-benzamide" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
