data_A1BEE
# 
_chem_comp.id                                    A1BEE 
_chem_comp.name                                  "5-[2-(dimethylamino)ethoxy]-N-{(1R)-1-[(2P)-2-{1-[2-(dimethylamino)-2-oxoethyl]-1H-pyrazol-4-yl}quinolin-4-yl]ethyl}-2-methylbenzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H36 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-28 
_chem_comp.pdbx_modified_date                    2025-01-17 
_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                        528.645 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BEE 
_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        9DO5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BEE C20  C1  C 0 1 Y N N N N N 52.405 27.894 -1.647  0.116  -2.127 -0.503 C20  A1BEE 1  
A1BEE C21  C2  C 0 1 Y N N N N N 53.190 27.460 -2.713  -1.233 -2.441 -0.274 C21  A1BEE 2  
A1BEE C22  C3  C 0 1 Y N N N N N 52.607 26.604 -3.786  -2.268 -1.406 -0.513 C22  A1BEE 3  
A1BEE C23  C4  C 0 1 Y N N N N N 52.951 26.569 -5.119  -3.614 -1.555 -0.338 C23  A1BEE 4  
A1BEE C25  C5  C 0 1 N N N N N N 52.117 25.321 -7.130  -5.635 -0.104 -0.619 C25  A1BEE 5  
A1BEE C26  C6  C 0 1 N N N N N N 51.476 26.390 -8.016  -5.883 1.112  0.237  C26  A1BEE 6  
A1BEE C28  C7  C 0 1 N N N N N N 51.751 24.807 -9.876  -7.379 2.742  1.255  C28  A1BEE 7  
A1BEE C29  C8  C 0 1 N N N N N N 50.726 27.024 -10.261 -8.266 0.868  -0.208 C29  A1BEE 8  
A1BEE C10  C9  C 0 1 Y N N N N N 51.538 34.947 -0.183  3.390  2.867  -0.150 C10  A1BEE 9  
A1BEE C12  C10 C 0 1 N N N N N N 53.777 35.597 -0.791  2.694  5.134  -0.326 C12  A1BEE 10 
A1BEE C13  C11 C 0 1 N N N N N N 54.291 36.801 -1.533  1.476  5.958  -0.747 C13  A1BEE 11 
A1BEE C15  C12 C 0 1 N N N N N N 56.724 37.203 -1.460  0.663  6.175  1.524  C15  A1BEE 12 
A1BEE C16  C13 C 0 1 N N N N N N 55.184 38.972 -0.766  -0.889 6.273  -0.332 C16  A1BEE 13 
A1BEE C17  C14 C 0 1 Y N N N N N 51.782 33.593 -0.368  3.176  1.505  -0.277 C17  A1BEE 14 
A1BEE C19  C15 C 0 1 Y N N N N N 52.939 28.720 -0.691  1.077  -3.070 -0.292 C19  A1BEE 15 
A1BEE C1   C16 C 0 1 N N N N N N 52.605 28.710 1.873   2.925  -3.207 -1.940 C1   A1BEE 16 
A1BEE C2   C17 C 0 1 N N R N N N 52.104 29.165 0.504   2.532  -2.759 -0.531 C2   A1BEE 17 
A1BEE C32  C18 C 0 1 Y N N N N N 51.554 25.678 -3.688  -2.041 -0.088 -0.958 C32  A1BEE 18 
A1BEE C34  C19 C 0 1 Y N N N N N 55.025 28.621 -1.941  -0.703 -4.600 0.368  C34  A1BEE 19 
A1BEE C35  C20 C 0 1 Y N N N N N 54.305 29.118 -0.825  0.674  -4.345 0.155  C35  A1BEE 20 
A1BEE C36  C21 C 0 1 Y N N N N N 54.972 29.986 0.075   1.611  -5.364 0.387  C36  A1BEE 21 
A1BEE C37  C22 C 0 1 Y N N N N N 56.276 30.334 -0.125  1.187  -6.586 0.815  C37  A1BEE 22 
A1BEE C38  C23 C 0 1 Y N N N N N 56.977 29.846 -1.215  -0.167 -6.838 1.025  C38  A1BEE 23 
A1BEE C39  C24 C 0 1 Y N N N N N 56.376 29.006 -2.112  -1.103 -5.874 0.810  C39  A1BEE 24 
A1BEE C4   C25 C 0 1 N N N N N N 51.041 31.201 -0.370  3.969  -0.847 -0.068 C4   A1BEE 25 
A1BEE C5   C26 C 0 1 Y N N N N N 50.758 32.660 -0.171  4.190  0.609  0.065  C5   A1BEE 26 
A1BEE C6   C27 C 0 1 Y N N N N N 49.476 33.091 0.214   5.412  1.092  0.533  C6   A1BEE 27 
A1BEE C7   C28 C 0 1 N N N N N N 48.333 32.135 0.433   6.511  0.130  0.904  C7   A1BEE 28 
A1BEE C8   C29 C 0 1 Y N N N N N 49.272 34.458 0.390   5.615  2.452  0.656  C8   A1BEE 29 
A1BEE C9   C30 C 0 1 Y N N N N N 50.282 35.380 0.197   4.611  3.339  0.312  C9   A1BEE 30 
A1BEE N14  N1  N 0 1 N N N N N N 55.409 37.503 -0.832  0.361  5.688  0.171  N14  A1BEE 31 
A1BEE N24  N2  N 0 1 Y N N N N N 52.143 25.683 -5.722  -4.199 -0.386 -0.663 N24  A1BEE 32 
A1BEE N27  N3  N 0 1 N N N N N N 51.327 26.087 -9.317  -7.140 1.561  0.423  N27  A1BEE 33 
A1BEE N3   N4  N 0 1 N N N N N N 51.845 30.610 0.526   2.750  -1.316 -0.399 N3   A1BEE 34 
A1BEE N31  N5  N 0 1 Y N N N N N 51.270 25.119 -4.854  -3.197 0.514  -1.047 N31  A1BEE 35 
A1BEE N33  N6  N 0 1 Y N N N N N 54.460 27.794 -2.876  -1.601 -3.635 0.149  N33  A1BEE 36 
A1BEE O11  O1  O 0 1 N N N N N N 52.460 35.949 -0.347  2.405  3.743  -0.482 O11  A1BEE 37 
A1BEE O18  O2  O 0 1 N N N N N N 50.548 30.586 -1.312  4.888  -1.620 0.121  O18  A1BEE 38 
A1BEE O30  O3  O 0 1 N N N N N N 51.122 27.463 -7.552  -4.950 1.685  0.759  O30  A1BEE 39 
A1BEE H20  H1  H 0 1 N N N N N N 51.374 27.580 -1.573  0.392  -1.143 -0.851 H20  A1BEE 40 
A1BEE H23  H2  H 0 1 N N N N N N 53.729 27.149 -5.593  -4.119 -2.448 0.000  H23  A1BEE 41 
A1BEE H25A H3  H 0 0 N N N N N N 53.151 25.160 -7.469  -6.161 -0.959 -0.196 H25A A1BEE 42 
A1BEE H25B H4  H 0 0 N N N N N N 51.546 24.387 -7.240  -6.000 0.084  -1.629 H25B A1BEE 43 
A1BEE H28B H5  H 0 0 N N N N N N 51.530 24.786 -10.953 -7.346 3.638  0.634  H28B A1BEE 44 
A1BEE H28C H6  H 0 0 N N N N N N 52.833 24.680 -9.721  -8.360 2.663  1.725  H28C A1BEE 45 
A1BEE H28A H7  H 0 0 N N N N N N 51.210 23.991 -9.375  -6.611 2.806  2.026  H28A A1BEE 46 
A1BEE H29B H8  H 0 0 N N N N N N 50.704 26.572 -11.264 -8.300 -0.163 0.143  H29B A1BEE 47 
A1BEE H29A H9  H 0 0 N N N N N N 49.700 27.258 -9.942  -9.196 1.373  0.054  H29A A1BEE 48 
A1BEE H29C H10 H 0 0 N N N N N N 51.321 27.949 -10.289 -8.139 0.880  -1.291 H29C A1BEE 49 
A1BEE H12A H11 H 0 0 N N N N N N 54.424 35.371 0.069   3.547  5.400  -0.951 H12A A1BEE 50 
A1BEE H12B H12 H 0 0 N N N N N N 53.736 34.724 -1.458  2.931  5.341  0.717  H12B A1BEE 51 
A1BEE H13A H13 H 0 0 N N N N N N 54.650 36.474 -2.520  1.726  7.019  -0.713 H13A A1BEE 52 
A1BEE H13B H14 H 0 0 N N N N N N 53.461 37.511 -1.662  1.186  5.686  -1.761 H13B A1BEE 53 
A1BEE H15A H15 H 0 0 N N N N N N 57.520 37.736 -0.918  0.837  7.251  1.492  H15A A1BEE 54 
A1BEE H15C H16 H 0 0 N N N N N N 56.913 36.120 -1.416  -0.178 5.962  2.183  H15C A1BEE 55 
A1BEE H15B H17 H 0 0 N N N N N N 56.712 37.531 -2.510  1.555  5.674  1.900  H15B A1BEE 56 
A1BEE H16A H18 H 0 0 N N N N N N 56.027 39.449 -0.244  -1.125 5.842  -1.306 H16A A1BEE 57 
A1BEE H16B H19 H 0 0 N N N N N N 55.107 39.377 -1.786  -1.697 6.058  0.366  H16B A1BEE 58 
A1BEE H16C H20 H 0 0 N N N N N N 54.251 39.176 -0.219  -0.771 7.352  -0.431 H16C A1BEE 59 
A1BEE H17  H21 H 0 1 N N N N N N 52.765 33.259 -0.665  2.227  1.137  -0.639 H17  A1BEE 60 
A1BEE H1B  H22 H 0 1 N N N N N N 52.798 27.627 1.852   2.315  -2.679 -2.673 H1B  A1BEE 61 
A1BEE H1C  H23 H 0 1 N N N N N N 53.535 29.243 2.119   3.977  -2.982 -2.112 H1C  A1BEE 62 
A1BEE H1A  H24 H 0 1 N N N N N N 51.843 28.932 2.635   2.763  -4.281 -2.038 H1A  A1BEE 63 
A1BEE H2   H25 H 0 1 N N N N N N 51.125 28.681 0.375   3.141  -3.287 0.202  H2   A1BEE 64 
A1BEE H32  H26 H 0 1 N N N N N N 51.037 25.449 -2.768  -1.080 0.349  -1.184 H32  A1BEE 65 
A1BEE H36  H27 H 0 1 N N N N N N 54.441 30.377 0.930   2.664  -5.181 0.228  H36  A1BEE 66 
A1BEE H37  H28 H 0 1 N N N N N N 56.766 30.996 0.573   1.909  -7.369 0.993  H37  A1BEE 67 
A1BEE H38  H29 H 0 1 N N N N N N 58.009 30.131 -1.358  -0.479 -7.815 1.363  H38  A1BEE 68 
A1BEE H39  H30 H 0 1 N N N N N N 56.937 28.634 -2.957  -2.148 -6.086 0.977  H39  A1BEE 69 
A1BEE H7B  H31 H 0 1 N N N N N N 48.321 31.811 1.484   7.059  -0.159 0.007  H7B  A1BEE 70 
A1BEE H7A  H32 H 0 1 N N N N N N 47.384 32.637 0.194   7.192  0.610  1.607  H7A  A1BEE 71 
A1BEE H7C  H33 H 0 1 N N N N N N 48.459 31.258 -0.219  6.077  -0.757 1.366  H7C  A1BEE 72 
A1BEE H8   H34 H 0 1 N N N N N N 48.294 34.807 0.686   6.562  2.825  1.018  H8   A1BEE 73 
A1BEE H9   H35 H 0 1 N N N N N N 50.091 36.433 0.342   4.776  4.402  0.410  H9   A1BEE 74 
A1BEE H3   H37 H 0 1 N N N N N N 52.281 31.170 1.230   2.017  -0.699 -0.549 H3   A1BEE 75 
# 
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 
A1BEE C1  C2   SING N N 1  
A1BEE C2  N3   SING N N 2  
A1BEE N3  C4   SING N N 3  
A1BEE C4  C5   SING N N 4  
A1BEE C5  C6   DOUB Y N 5  
A1BEE C6  C7   SING N N 6  
A1BEE C6  C8   SING Y N 7  
A1BEE C8  C9   DOUB Y N 8  
A1BEE C9  C10  SING Y N 9  
A1BEE C10 O11  SING N N 10 
A1BEE O11 C12  SING N N 11 
A1BEE C12 C13  SING N N 12 
A1BEE C13 N14  SING N N 13 
A1BEE N14 C15  SING N N 14 
A1BEE N14 C16  SING N N 15 
A1BEE C10 C17  DOUB Y N 16 
A1BEE C4  O18  DOUB N N 17 
A1BEE C2  C19  SING N N 18 
A1BEE C19 C20  DOUB Y N 19 
A1BEE C20 C21  SING Y N 20 
A1BEE C21 C22  SING N N 21 
A1BEE C22 C23  DOUB Y N 22 
A1BEE C23 N24  SING Y N 23 
A1BEE N24 C25  SING N N 24 
A1BEE C25 C26  SING N N 25 
A1BEE C26 N27  SING N N 26 
A1BEE N27 C28  SING N N 27 
A1BEE N27 C29  SING N N 28 
A1BEE C26 O30  DOUB N N 29 
A1BEE N24 N31  SING Y N 30 
A1BEE N31 C32  DOUB Y N 31 
A1BEE C21 N33  DOUB Y N 32 
A1BEE N33 C34  SING Y N 33 
A1BEE C34 C35  DOUB Y N 34 
A1BEE C35 C36  SING Y N 35 
A1BEE C36 C37  DOUB Y N 36 
A1BEE C37 C38  SING Y N 37 
A1BEE C38 C39  DOUB Y N 38 
A1BEE C17 C5   SING Y N 39 
A1BEE C35 C19  SING Y N 40 
A1BEE C32 C22  SING Y N 41 
A1BEE C39 C34  SING Y N 42 
A1BEE C20 H20  SING N N 43 
A1BEE C23 H23  SING N N 44 
A1BEE C25 H25A SING N N 45 
A1BEE C25 H25B SING N N 46 
A1BEE C28 H28B SING N N 47 
A1BEE C28 H28C SING N N 48 
A1BEE C28 H28A SING N N 49 
A1BEE C29 H29B SING N N 50 
A1BEE C29 H29A SING N N 51 
A1BEE C29 H29C SING N N 52 
A1BEE C12 H12A SING N N 53 
A1BEE C12 H12B SING N N 54 
A1BEE C13 H13A SING N N 55 
A1BEE C13 H13B SING N N 56 
A1BEE C15 H15A SING N N 57 
A1BEE C15 H15C SING N N 58 
A1BEE C15 H15B SING N N 59 
A1BEE C16 H16A SING N N 60 
A1BEE C16 H16B SING N N 61 
A1BEE C16 H16C SING N N 62 
A1BEE C17 H17  SING N N 63 
A1BEE C1  H1B  SING N N 64 
A1BEE C1  H1C  SING N N 65 
A1BEE C1  H1A  SING N N 66 
A1BEE C2  H2   SING N N 67 
A1BEE C32 H32  SING N N 68 
A1BEE C36 H36  SING N N 69 
A1BEE C37 H37  SING N N 70 
A1BEE C38 H38  SING N N 71 
A1BEE C39 H39  SING N N 72 
A1BEE C7  H7B  SING N N 73 
A1BEE C7  H7A  SING N N 74 
A1BEE C7  H7C  SING N N 75 
A1BEE C8  H8   SING N N 76 
A1BEE C9  H9   SING N N 77 
A1BEE N3  H3   SING N N 78 
# 
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 
A1BEE SMILES           ACDLabs              14.52   "O=C(Cn1cc(cn1)c1cc(C(C)NC(=O)c2cc(OCCN(C)C)ccc2C)c2ccccc2n1)N(C)C"                                                                                                                       
A1BEE InChI            InChI                1.06    "InChI=1S/C30H36N6O3/c1-20-11-12-23(39-14-13-34(3)4)15-25(20)30(38)32-21(2)26-16-28(33-27-10-8-7-9-24(26)27)22-17-31-36(18-22)19-29(37)35(5)6/h7-12,15-18,21H,13-14,19H2,1-6H3,(H,32,38)" 
A1BEE InChIKey         InChI                1.06    VQGQJIBDXRNCGN-UHFFFAOYSA-N                                                                                                                                                               
A1BEE SMILES_CANONICAL CACTVS               3.385   "C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(nc3ccccc23)c4cnn(CC(=O)N(C)C)c4"                                                                                                                  
A1BEE SMILES           CACTVS               3.385   "C[CH](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(nc3ccccc23)c4cnn(CC(=O)N(C)C)c4"                                                                                                                    
A1BEE SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(cc1C(=O)N[C@H](C)c2cc(nc3c2cccc3)c4cnn(c4)CC(=O)N(C)C)OCCN(C)C"                                                                                                                   
A1BEE SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc(cc1C(=O)NC(C)c2cc(nc3c2cccc3)c4cnn(c4)CC(=O)N(C)C)OCCN(C)C"                                                                                                                       
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1BEE "SYSTEMATIC NAME" ACDLabs              14.52   "5-[2-(dimethylamino)ethoxy]-N-{(1R)-1-[(2P)-2-{1-[2-(dimethylamino)-2-oxoethyl]-1H-pyrazol-4-yl}quinolin-4-yl]ethyl}-2-methylbenzamide"          
A1BEE "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-[2-(dimethylamino)ethoxy]-~{N}-[(1~{R})-1-[2-[1-[2-(dimethylamino)-2-oxidanylidene-ethyl]pyrazol-4-yl]quinolin-4-yl]ethyl]-2-methyl-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 
A1BEE "Create component" 2024-10-28 RCSB 
A1BEE "Initial release"  2025-01-22 RCSB 
# 
