data_A1EBE
# 
_chem_comp.id                                    A1EBE 
_chem_comp.name                                  "ethyl 2-[1-[4-[2-(diethylaminomethylamino)ethanoyl]quinolin-2-yl]azetidin-3-yl]imidazo[1,2-a]pyridine-3-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H34 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-03 
_chem_comp.pdbx_modified_date                    2025-06-20 
_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                        514.619 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EBE 
_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        9JDU 
_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 
A1EBE N1  N1  N 0 1 Y N N N N N 46.161 -13.807 -34.109 -4.925 0.874  -0.870 N1  A1EBE 1  
A1EBE C2  C1  C 0 1 N N N N N N 44.731 -10.312 -38.765 -8.255 0.340  2.990  C2  A1EBE 2  
A1EBE C3  C2  C 0 1 Y N N N N N 45.716 -13.442 -35.386 -4.419 0.036  0.107  C3  A1EBE 3  
A1EBE C4  C3  C 0 1 Y N N N N N 46.016 -14.525 -36.190 -3.164 -0.361 -0.328 C4  A1EBE 4  
A1EBE C5  C4  C 0 1 Y N N N N N 46.704 -15.080 -34.221 -3.981 0.953  -1.854 C5  A1EBE 5  
A1EBE C7  C5  C 0 1 Y N N N N N 46.578 -13.737 -31.791 -6.356 2.314  -2.066 C7  A1EBE 6  
A1EBE C9  C6  C 0 1 Y N N N N N 47.203 -15.698 -33.055 -4.228 1.742  -2.991 C9  A1EBE 7  
A1EBE C11 C7  C 0 1 N N N N N N 45.319 -16.197 -38.050 -0.870 -0.627 0.756  C11 A1EBE 8  
A1EBE C12 C8  C 0 1 N N N N N N 46.962 -14.881 -38.548 -1.421 -2.215 -0.513 C12 A1EBE 9  
A1EBE C13 C9  C 0 1 Y N N N N N 46.545 -16.793 -40.202 0.879  -1.680 -0.435 C13 A1EBE 10 
A1EBE C16 C10 C 0 1 Y N N N N N 45.466 -20.551 -42.860 3.554  -5.535 0.033  C16 A1EBE 11 
A1EBE C17 C11 C 0 1 Y N N N N N 46.002 -19.953 -43.988 4.709  -4.759 0.020  C17 A1EBE 12 
A1EBE C18 C12 C 0 1 Y N N N N N 46.562 -18.711 -43.916 4.637  -3.401 -0.095 C18 A1EBE 13 
A1EBE C19 C13 C 0 1 Y N N N N N 46.605 -18.004 -42.687 3.388  -2.784 -0.212 C19 A1EBE 14 
A1EBE C21 C14 C 0 1 N N N N N N 47.770 -15.948 -43.656 4.447  -0.455 -0.346 C21 A1EBE 15 
A1EBE C22 C15 C 0 1 N N N N N N 49.103 -15.267 -43.411 4.290  1.023  -0.593 C22 A1EBE 16 
A1EBE C23 C16 C 0 1 N N N N N N 50.430 -15.015 -45.423 5.484  3.128  -0.665 C23 A1EBE 17 
A1EBE C24 C17 C 0 1 N N N N N N 50.980 -15.000 -47.841 6.079  3.945  1.536  C24 A1EBE 18 
A1EBE C26 C18 C 0 1 N N N N N N 51.624 -13.115 -46.431 4.177  4.885  0.368  C26 A1EBE 19 
A1EBE C27 C19 C 0 1 N N N N N N 50.981 -11.776 -46.170 2.838  4.496  -0.261 C27 A1EBE 20 
A1EBE C28 C20 C 0 1 Y N N N N N 47.118 -16.109 -41.284 1.978  -0.809 -0.448 C28 A1EBE 21 
A1EBE O2  O1  O 0 1 N N N N N N 47.248 -15.852 -44.753 5.548  -0.925 -0.155 O2  A1EBE 22 
A1EBE N4  N2  N 0 1 N N N N N N 49.473 -14.411 -44.532 5.609  1.669  -0.553 N4  A1EBE 23 
A1EBE N5  N3  N 0 1 N N N N N N 50.664 -14.215 -46.630 4.978  3.675  0.601  N5  A1EBE 24 
A1EBE C25 C21 C 0 1 N N N N N N 51.282 -16.458 -47.590 5.507  4.273  2.916  C25 A1EBE 25 
A1EBE C20 C22 C 0 1 Y N N N N N 47.154 -16.701 -42.527 3.262  -1.330 -0.337 C20 A1EBE 26 
A1EBE C15 C23 C 0 1 Y N N N N N 45.487 -19.909 -41.652 2.322  -4.965 -0.079 C15 A1EBE 27 
A1EBE C14 C24 C 0 1 Y N N N N N 46.055 -18.619 -41.538 2.209  -3.569 -0.204 C14 A1EBE 28 
A1EBE N3  N4  N 0 1 Y N N N N N 46.036 -18.008 -40.310 1.015  -2.981 -0.316 N3  A1EBE 29 
A1EBE N2  N5  N 0 1 N N N N N N 46.463 -16.197 -38.970 -0.397 -1.148 -0.546 N2  A1EBE 30 
A1EBE C10 C25 C 0 1 N N N N N N 45.720 -14.761 -37.625 -2.221 -1.277 0.409  C10 A1EBE 31 
A1EBE N   N6  N 0 1 Y N N N N N 46.631 -15.525 -35.471 -2.934 0.208  -1.500 N   A1EBE 32 
A1EBE C8  C26 C 0 1 Y N N N N N 47.133 -15.035 -31.867 -5.408 2.417  -3.094 C8  A1EBE 33 
A1EBE C6  C27 C 0 1 Y N N N N N 46.102 -13.137 -32.902 -6.099 1.549  -0.980 C6  A1EBE 34 
A1EBE C   C28 C 0 1 N N N N N N 45.060 -12.130 -35.653 -5.056 -0.341 1.314  C   A1EBE 35 
A1EBE O   O2  O 0 1 N N N N N N 44.493 -11.470 -34.817 -4.493 -1.090 2.091  O   A1EBE 36 
A1EBE O1  O3  O 0 1 N N N N N N 45.157 -11.779 -36.937 -6.287 0.130  1.603  O1  A1EBE 37 
A1EBE C1  C29 C 0 1 N N N N N N 44.442 -10.573 -37.337 -6.870 -0.292 2.838  C1  A1EBE 38 
A1EBE H1  H1  H 0 1 N N N N N N 44.200 -9.404  -39.087 -8.162 1.426  2.984  H1  A1EBE 39 
A1EBE H2  H2  H 0 1 N N N N N N 45.813 -10.171 -38.900 -8.891 0.025  2.162  H2  A1EBE 40 
A1EBE H3  H3  H 0 1 N N N N N N 44.395 -11.167 -39.369 -8.700 0.018  3.932  H3  A1EBE 41 
A1EBE H4  H4  H 0 1 N N N N N N 46.535 -13.224 -30.841 -7.293 2.846  -2.142 H4  A1EBE 42 
A1EBE H5  H5  H 0 1 N N N N N N 47.636 -16.686 -33.104 -3.489 1.814  -3.776 H5  A1EBE 43 
A1EBE H6  H6  H 0 1 N N N N N N 44.338 -16.269 -38.543 -0.373 -1.077 1.615  H6  A1EBE 44 
A1EBE H7  H7  H 0 1 N N N N N N 45.381 -16.945 -37.245 -0.907 0.461  0.808  H7  A1EBE 45 
A1EBE H8  H8  H 0 1 N N N N N N 47.925 -14.907 -38.016 -1.898 -2.396 -1.476 H8  A1EBE 46 
A1EBE H9  H9  H 0 1 N N N N N N 47.007 -14.131 -39.352 -1.088 -3.131 -0.025 H9  A1EBE 47 
A1EBE H10 H10 H 0 1 N N N N N N 45.027 -21.535 -42.935 3.636  -6.608 0.129  H10 A1EBE 48 
A1EBE H11 H11 H 0 1 N N N N N N 45.977 -20.474 -44.933 5.674  -5.236 0.111  H11 A1EBE 49 
A1EBE H12 H12 H 0 1 N N N N N N 46.978 -18.261 -44.805 5.539  -2.807 -0.095 H12 A1EBE 50 
A1EBE H13 H13 H 0 1 N N N N N N 49.879 -16.035 -43.275 3.838  1.182  -1.572 H13 A1EBE 51 
A1EBE H14 H14 H 0 1 N N N N N N 49.031 -14.654 -42.500 3.650  1.454  0.176  H14 A1EBE 52 
A1EBE H15 H15 H 0 1 N N N N N N 50.055 -16.004 -45.724 6.461  3.560  -0.883 H15 A1EBE 53 
A1EBE H16 H16 H 0 1 N N N N N N 51.384 -15.132 -44.888 4.791  3.373  -1.470 H16 A1EBE 54 
A1EBE H17 H17 H 0 1 N N N N N N 51.859 -14.547 -48.323 6.718  3.065  1.607  H17 A1EBE 55 
A1EBE H18 H18 H 0 1 N N N N N N 50.118 -14.941 -48.521 6.664  4.790  1.174  H18 A1EBE 56 
A1EBE H19 H19 H 0 1 N N N N N N 52.262 -13.365 -45.571 4.715  5.553  -0.305 H19 A1EBE 57 
A1EBE H20 H20 H 0 1 N N N N N N 52.244 -13.030 -47.336 4.000  5.391  1.317  H20 A1EBE 58 
A1EBE H21 H21 H 0 1 N N N N N N 51.762 -11.014 -46.033 2.276  5.398  -0.506 H21 A1EBE 59 
A1EBE H22 H22 H 0 1 N N N N N N 50.346 -11.501 -47.025 3.016  3.921  -1.169 H22 A1EBE 60 
A1EBE H23 H23 H 0 1 N N N N N N 50.365 -11.836 -45.261 2.266  3.893  0.445  H23 A1EBE 61 
A1EBE H24 H24 H 0 1 N N N N N N 47.530 -15.121 -41.143 1.828  0.256  -0.543 H24 A1EBE 62 
A1EBE H25 H25 H 0 1 N N N N N N 49.867 -13.567 -44.169 6.214  1.301  -1.271 H25 A1EBE 63 
A1EBE H28 H28 H 0 1 N N N N N N 51.504 -16.957 -48.545 4.867  5.153  2.844  H28 A1EBE 64 
A1EBE H29 H29 H 0 1 N N N N N N 52.152 -16.542 -46.922 4.922  3.427  3.277  H29 A1EBE 65 
A1EBE H30 H30 H 0 1 N N N N N N 50.410 -16.937 -47.120 6.323  4.473  3.610  H30 A1EBE 66 
A1EBE H31 H31 H 0 1 N N N N N N 45.068 -20.390 -40.781 1.436  -5.582 -0.067 H31 A1EBE 67 
A1EBE H32 H32 H 0 1 N N N N N N 45.008 -14.022 -38.022 -2.692 -1.786 1.250  H32 A1EBE 68 
A1EBE H33 H33 H 0 1 N N N N N N 47.507 -15.508 -30.971 -5.612 3.026  -3.962 H33 A1EBE 69 
A1EBE H34 H34 H 0 1 N N N N N N 45.680 -12.144 -32.848 -6.837 1.471  -0.195 H34 A1EBE 70 
A1EBE H35 H35 H 0 1 N N N N N N 44.779 -9.722  -36.728 -6.234 0.023  3.665  H35 A1EBE 71 
A1EBE H36 H36 H 0 1 N N N N N N 43.361 -10.718 -37.197 -6.963 -1.378 2.843  H36 A1EBE 72 
# 
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 
A1EBE C24 C25 SING N N 1  
A1EBE C24 N5  SING N N 2  
A1EBE N5  C26 SING N N 3  
A1EBE N5  C23 SING N N 4  
A1EBE C26 C27 SING N N 5  
A1EBE C23 N4  SING N N 6  
A1EBE O2  C21 DOUB N N 7  
A1EBE N4  C22 SING N N 8  
A1EBE C17 C18 DOUB Y N 9  
A1EBE C17 C16 SING Y N 10 
A1EBE C18 C19 SING Y N 11 
A1EBE C21 C22 SING N N 12 
A1EBE C21 C20 SING N N 13 
A1EBE C16 C15 DOUB Y N 14 
A1EBE C19 C20 DOUB Y N 15 
A1EBE C19 C14 SING Y N 16 
A1EBE C20 C28 SING Y N 17 
A1EBE C15 C14 SING Y N 18 
A1EBE C14 N3  DOUB Y N 19 
A1EBE C28 C13 DOUB Y N 20 
A1EBE N3  C13 SING Y N 21 
A1EBE C13 N2  SING N N 22 
A1EBE N2  C12 SING N N 23 
A1EBE N2  C11 SING N N 24 
A1EBE C2  C1  SING N N 25 
A1EBE C12 C10 SING N N 26 
A1EBE C11 C10 SING N N 27 
A1EBE C10 C4  SING N N 28 
A1EBE C1  O1  SING N N 29 
A1EBE O1  C   SING N N 30 
A1EBE C4  N   SING Y N 31 
A1EBE C4  C3  DOUB Y N 32 
A1EBE C   C3  SING N N 33 
A1EBE C   O   DOUB N N 34 
A1EBE N   C5  DOUB Y N 35 
A1EBE C3  N1  SING Y N 36 
A1EBE C5  N1  SING Y N 37 
A1EBE C5  C9  SING Y N 38 
A1EBE N1  C6  SING Y N 39 
A1EBE C9  C8  DOUB Y N 40 
A1EBE C6  C7  DOUB Y N 41 
A1EBE C8  C7  SING Y N 42 
A1EBE C2  H1  SING N N 43 
A1EBE C2  H2  SING N N 44 
A1EBE C2  H3  SING N N 45 
A1EBE C7  H4  SING N N 46 
A1EBE C9  H5  SING N N 47 
A1EBE C11 H6  SING N N 48 
A1EBE C11 H7  SING N N 49 
A1EBE C12 H8  SING N N 50 
A1EBE C12 H9  SING N N 51 
A1EBE C16 H10 SING N N 52 
A1EBE C17 H11 SING N N 53 
A1EBE C18 H12 SING N N 54 
A1EBE C22 H13 SING N N 55 
A1EBE C22 H14 SING N N 56 
A1EBE C23 H15 SING N N 57 
A1EBE C23 H16 SING N N 58 
A1EBE C24 H17 SING N N 59 
A1EBE C24 H18 SING N N 60 
A1EBE C26 H19 SING N N 61 
A1EBE C26 H20 SING N N 62 
A1EBE C27 H21 SING N N 63 
A1EBE C27 H22 SING N N 64 
A1EBE C27 H23 SING N N 65 
A1EBE C28 H24 SING N N 66 
A1EBE N4  H25 SING N N 67 
A1EBE C25 H28 SING N N 68 
A1EBE C25 H29 SING N N 69 
A1EBE C25 H30 SING N N 70 
A1EBE C15 H31 SING N N 71 
A1EBE C10 H32 SING N N 72 
A1EBE C8  H33 SING N N 73 
A1EBE C6  H34 SING N N 74 
A1EBE C1  H35 SING N N 75 
A1EBE C1  H36 SING N N 76 
# 
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 
A1EBE InChI            InChI                1.06  "InChI=1S/C29H34N6O3/c1-4-33(5-2)19-30-16-24(36)22-15-26(31-23-12-8-7-11-21(22)23)34-17-20(18-34)27-28(29(37)38-6-3)35-14-10-9-13-25(35)32-27/h7-15,20,30H,4-6,16-19H2,1-3H3" 
A1EBE InChIKey         InChI                1.06  LHVNJVLZPILOCO-UHFFFAOYSA-N                                                                                                                                                   
A1EBE SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)c1n2ccccc2nc1C3CN(C3)c4cc(C(=O)CNCN(CC)CC)c5ccccc5n4"                                                                                                                
A1EBE SMILES           CACTVS               3.385 "CCOC(=O)c1n2ccccc2nc1C3CN(C3)c4cc(C(=O)CNCN(CC)CC)c5ccccc5n4"                                                                                                                
A1EBE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN(CC)CNCC(=O)c1cc(nc2c1cccc2)N3CC(C3)c4c(n5ccccc5n4)C(=O)OCC"                                                                                                              
A1EBE SMILES           "OpenEye OEToolkits" 2.0.7 "CCN(CC)CNCC(=O)c1cc(nc2c1cccc2)N3CC(C3)c4c(n5ccccc5n4)C(=O)OCC"                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1EBE 
_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        "ethyl 2-[1-[4-[2-(diethylaminomethylamino)ethanoyl]quinolin-2-yl]azetidin-3-yl]imidazo[1,2-a]pyridine-3-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EBE "Create component" 2024-09-03 PDBC 
A1EBE "Initial release"  2025-06-25 RCSB 
# 
