data_A1AB8
# 
_chem_comp.id                                    A1AB8 
_chem_comp.name                                  "{1,5-dimethyl-4-[2-({(1P)-1-[2-(piperazin-1-yl)pyridin-4-yl]naphthalen-2-yl}oxy)ethyl]-1H-pyrazol-3-yl}(morpholin-4-yl)methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 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                     2024-01-09 
_chem_comp.pdbx_modified_date                    2024-07-12 
_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                        540.656 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AB8 
_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        8VKB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AB8 C12  C1  C 0 1 N N N N N N 16.644 12.751 26.666 7.081  1.046  1.033  C12  A1AB8 1  
A1AB8 C13  C2  C 0 1 N N N N N N 17.994 12.572 27.365 6.144  -0.163 0.926  C13  A1AB8 2  
A1AB8 C15  C3  C 0 1 Y N N N N N 22.929 12.774 26.707 2.747  -1.024 -1.475 C15  A1AB8 3  
A1AB8 C16  C4  C 0 1 N N N N N N 23.117 13.654 27.948 1.332  -0.511 -1.399 C16  A1AB8 4  
A1AB8 C17  C5  C 0 1 N N N N N N 22.124 14.817 28.012 0.462  -1.524 -0.651 C17  A1AB8 5  
A1AB8 C21  C6  C 0 1 Y N N N N N 19.576 18.020 27.088 -2.267 -3.846 1.255  C21  A1AB8 6  
A1AB8 C22  C7  C 0 1 Y N N N N N 20.098 19.145 26.388 -3.615 -3.463 1.376  C22  A1AB8 7  
A1AB8 C23  C8  C 0 1 Y N N N N N 19.258 20.273 26.145 -4.546 -4.282 2.038  C23  A1AB8 8  
A1AB8 C24  C9  C 0 1 Y N N N N N 19.753 21.377 25.463 -5.843 -3.882 2.139  C24  A1AB8 9  
A1AB8 C25  C10 C 0 1 Y N N N N N 21.074 21.383 25.016 -6.264 -2.671 1.595  C25  A1AB8 10 
A1AB8 C26  C11 C 0 1 Y N N N N N 21.895 20.283 25.253 -5.389 -1.852 0.948  C26  A1AB8 11 
A1AB8 C01  C12 C 0 1 N N N N N N 25.295 13.027 25.675 2.583  -2.307 -3.677 C01  A1AB8 12 
A1AB8 C02  C13 C 0 1 Y N N N N N 23.861 12.500 25.741 3.288  -1.794 -2.448 C02  A1AB8 13 
A1AB8 C04  C14 C 0 1 N N N N N N 23.937 11.175 23.673 5.524  -2.806 -2.901 C04  A1AB8 14 
A1AB8 C06  C15 C 0 1 Y N N N N N 21.771 12.092 26.369 3.791  -0.797 -0.547 C06  A1AB8 15 
A1AB8 C07  C16 C 0 1 N N N N N N 20.468 12.096 27.167 3.706  -0.003 0.696  C07  A1AB8 16 
A1AB8 C09  C17 C 0 1 N N N N N N 19.088 13.077 25.248 4.737  0.896  2.733  C09  A1AB8 17 
A1AB8 C10  C18 C 0 1 N N N N N N 17.753 12.758 24.598 5.743  2.053  2.753  C10  A1AB8 18 
A1AB8 C19  C19 C 0 1 Y N N N N N 21.708 16.902 26.893 -1.787 -1.822 0.057  C19  A1AB8 19 
A1AB8 C20  C20 C 0 1 Y N N N N N 20.381 16.916 27.334 -1.382 -3.038 0.612  C20  A1AB8 20 
A1AB8 C27  C21 C 0 1 Y N N N N N 21.392 19.142 25.954 -4.044 -2.231 0.825  C27  A1AB8 21 
A1AB8 C28  C22 C 0 1 Y N N N N N 22.218 18.000 26.205 -3.108 -1.405 0.160  C28  A1AB8 22 
A1AB8 C29  C23 C 0 1 Y N N N N N 23.675 17.957 25.743 -3.533 -0.116 -0.430 C29  A1AB8 23 
A1AB8 C30  C24 C 0 1 Y N N N N N 24.007 18.098 24.404 -3.029 1.094  0.053  C30  A1AB8 24 
A1AB8 C31  C25 C 0 1 Y N N N N N 25.341 18.058 24.026 -3.456 2.280  -0.530 C31  A1AB8 25 
A1AB8 C33  C26 C 0 1 N N N N N N 27.128 18.227 22.183 -3.539 4.619  -0.810 C33  A1AB8 26 
A1AB8 C34  C27 C 0 1 N N N N N N 27.679 19.635 21.971 -3.034 5.935  -0.213 C34  A1AB8 27 
A1AB8 C36  C28 C 0 1 N N N N N N 25.494 20.458 21.484 -0.991 4.838  0.479  C36  A1AB8 28 
A1AB8 C37  C29 C 0 1 N N N N N N 24.911 19.065 21.687 -1.495 3.522  -0.117 C37  A1AB8 29 
A1AB8 C39  C30 C 0 1 Y N N N N N 26.000 17.744 26.196 -4.819 1.142  -2.013 C39  A1AB8 30 
A1AB8 C40  C31 C 0 1 Y N N N N N 24.697 17.772 26.662 -4.448 -0.077 -1.491 C40  A1AB8 31 
A1AB8 N03  N1  N 0 1 Y N N N N N 23.295 11.706 24.856 4.577  -2.015 -2.112 N03  A1AB8 32 
A1AB8 N05  N2  N 0 1 Y N N N N N 21.994 11.440 25.237 4.856  -1.423 -1.006 N05  A1AB8 33 
A1AB8 N08  N3  N 0 1 N N N N N N 19.211 12.578 26.590 4.817  0.234  1.421  N08  A1AB8 34 
A1AB8 N32  N4  N 0 1 N N N N N N 25.704 18.214 22.621 -2.964 3.493  -0.062 N32  A1AB8 35 
A1AB8 N35  N5  N 0 1 N N N N N N 26.871 20.465 21.160 -1.566 5.965  -0.269 N35  A1AB8 36 
A1AB8 N38  N6  N 0 1 Y N N N N N 26.297 17.885 24.919 -4.327 2.268  -1.528 N38  A1AB8 37 
A1AB8 O11  O1  O 0 1 N N N N N N 16.679 13.257 25.354 7.029  1.565  2.364  O11  A1AB8 38 
A1AB8 O14  O2  O 0 1 N N N N N N 20.478 11.705 28.280 2.634  0.437  1.064  O14  A1AB8 39 
A1AB8 O18  O3  O 0 1 N N N N N N 22.561 15.802 27.114 -0.880 -1.037 -0.579 O18  A1AB8 40 
A1AB8 H122 H1  H 0 0 N N N N N N 16.041 13.441 27.275 8.101  0.738  0.802  H122 A1AB8 41 
A1AB8 H121 H2  H 0 0 N N N N N N 16.152 11.768 26.632 6.765  1.816  0.329  H121 A1AB8 42 
A1AB8 H131 H3  H 0 0 N N N N N N 18.081 13.385 28.101 6.069  -0.477 -0.115 H131 A1AB8 43 
A1AB8 H132 H4  H 0 0 N N N N N N 17.955 11.606 27.889 6.532  -0.983 1.530  H132 A1AB8 44 
A1AB8 H161 H5  H 0 0 N N N N N N 22.984 13.030 28.844 1.319  0.441  -0.868 H161 A1AB8 45 
A1AB8 H162 H6  H 0 0 N N N N N N 24.137 14.065 27.935 0.942  -0.370 -2.407 H162 A1AB8 46 
A1AB8 H172 H7  H 0 0 N N N N N N 21.120 14.469 27.726 0.475  -2.476 -1.182 H172 A1AB8 47 
A1AB8 H171 H8  H 0 0 N N N N N N 22.093 15.227 29.032 0.852  -1.664 0.356  H171 A1AB8 48 
A1AB8 H211 H9  H 0 0 N N N N N N 18.551 18.026 27.428 -1.933 -4.782 1.678  H211 A1AB8 49 
A1AB8 H231 H10 H 0 0 N N N N N N 18.235 20.268 26.492 -4.233 -5.224 2.463  H231 A1AB8 50 
A1AB8 H241 H11 H 0 0 N N N N N N 19.116 22.229 25.279 -6.556 -4.514 2.647  H241 A1AB8 51 
A1AB8 H251 H12 H 0 0 N N N N N N 21.461 22.241 24.486 -7.299 -2.376 1.689  H251 A1AB8 52 
A1AB8 H261 H13 H 0 0 N N N N N N 22.918 20.292 24.905 -5.729 -0.915 0.531  H261 A1AB8 53 
A1AB8 H011 H14 H 0 0 N N N N N N 25.312 13.977 25.120 2.693  -1.586 -4.486 H011 A1AB8 54 
A1AB8 H013 H15 H 0 0 N N N N N N 25.672 13.192 26.695 3.023  -3.259 -3.976 H013 A1AB8 55 
A1AB8 H012 H16 H 0 0 N N N N N N 25.933 12.291 25.163 1.525  -2.449 -3.456 H012 A1AB8 56 
A1AB8 H042 H17 H 0 0 N N N N N N 23.230 10.531 23.129 6.038  -2.158 -3.610 H042 A1AB8 57 
A1AB8 H043 H18 H 0 0 N N N N N N 24.251 12.005 23.023 6.255  -3.268 -2.236 H043 A1AB8 58 
A1AB8 H041 H19 H 0 0 N N N N N N 24.818 10.586 23.967 4.985  -3.583 -3.443 H041 A1AB8 59 
A1AB8 H091 H20 H 0 0 N N N N N N 19.211 14.170 25.271 4.984  0.183  3.520  H091 A1AB8 60 
A1AB8 H092 H21 H 0 0 N N N N N N 19.887 12.631 24.637 3.730  1.281  2.890  H092 A1AB8 61 
A1AB8 H102 H22 H 0 0 N N N N N N 17.726 13.212 23.596 5.421  2.826  2.055  H102 A1AB8 62 
A1AB8 H101 H23 H 0 0 N N N N N N 17.651 11.666 24.509 5.799  2.470  3.758  H101 A1AB8 63 
A1AB8 H201 H24 H 0 0 N N N N N N 19.981 16.066 27.867 -0.349 -3.341 0.529  H201 A1AB8 64 
A1AB8 H301 H25 H 0 0 N N N N N N 23.234 18.238 23.663 -2.320 1.107  0.867  H301 A1AB8 65 
A1AB8 H332 H26 H 0 0 N N N N N N 27.735 17.726 22.952 -4.626 4.583  -0.743 H332 A1AB8 66 
A1AB8 H331 H27 H 0 0 N N N N N N 27.207 17.674 21.235 -3.236 4.554  -1.855 H331 A1AB8 67 
A1AB8 H342 H28 H 0 0 N N N N N N 27.785 20.114 22.955 -3.437 6.772  -0.785 H342 A1AB8 68 
A1AB8 H341 H29 H 0 0 N N N N N N 28.668 19.549 21.497 -3.361 6.013  0.824  H341 A1AB8 69 
A1AB8 H362 H30 H 0 0 N N N N N N 25.355 21.030 22.413 -1.294 4.904  1.525  H362 A1AB8 70 
A1AB8 H361 H31 H 0 0 N N N N N N 24.944 20.947 20.667 0.096  4.875  0.413  H361 A1AB8 71 
A1AB8 H372 H32 H 0 0 N N N N N N 23.893 19.170 22.092 -1.169 3.444  -1.154 H372 A1AB8 72 
A1AB8 H371 H33 H 0 0 N N N N N N 24.867 18.561 20.710 -1.093 2.686  0.454  H371 A1AB8 73 
A1AB8 H391 H34 H 0 0 N N N N N N 26.803 17.601 26.904 -5.527 1.179  -2.828 H391 A1AB8 74 
A1AB8 H401 H35 H 0 0 N N N N N N 24.482 17.653 27.714 -4.856 -0.992 -1.895 H401 A1AB8 75 
A1AB8 H351 H36 H 0 0 N N N N N N 27.205 21.403 21.246 -1.241 5.968  -1.224 H351 A1AB8 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 
A1AB8 C02 C01  SING N N 1  
A1AB8 C04 N03  SING N N 2  
A1AB8 N05 N03  SING Y N 3  
A1AB8 C06 N05  DOUB Y N 4  
A1AB8 C07 C06  SING N N 5  
A1AB8 C09 N08  SING N N 6  
A1AB8 C10 C09  SING N N 7  
A1AB8 O11 C10  SING N N 8  
A1AB8 C12 O11  SING N N 9  
A1AB8 C13 C12  SING N N 10 
A1AB8 N08 C07  SING N N 11 
A1AB8 O14 C07  DOUB N N 12 
A1AB8 N03 C02  SING Y N 13 
A1AB8 C15 C02  DOUB Y N 14 
A1AB8 C16 C15  SING N N 15 
A1AB8 C17 C16  SING N N 16 
A1AB8 O18 C17  SING N N 17 
A1AB8 C19 O18  SING N N 18 
A1AB8 C20 C19  DOUB Y N 19 
A1AB8 C21 C20  SING Y N 20 
A1AB8 C22 C21  DOUB Y N 21 
A1AB8 C24 C23  DOUB Y N 22 
A1AB8 C25 C24  SING Y N 23 
A1AB8 C26 C25  DOUB Y N 24 
A1AB8 C23 C22  SING Y N 25 
A1AB8 C27 C22  SING Y N 26 
A1AB8 C28 C27  DOUB Y N 27 
A1AB8 C29 C28  SING N N 28 
A1AB8 C30 C29  DOUB Y N 29 
A1AB8 C31 C30  SING Y N 30 
A1AB8 C33 N32  SING N N 31 
A1AB8 C34 C33  SING N N 32 
A1AB8 N35 C34  SING N N 33 
A1AB8 C36 N35  SING N N 34 
A1AB8 C37 C36  SING N N 35 
A1AB8 N32 C31  SING N N 36 
A1AB8 N38 C31  DOUB Y N 37 
A1AB8 C39 N38  SING Y N 38 
A1AB8 C40 C39  DOUB Y N 39 
A1AB8 C06 C15  SING Y N 40 
A1AB8 N08 C13  SING N N 41 
A1AB8 C19 C28  SING Y N 42 
A1AB8 C26 C27  SING Y N 43 
A1AB8 C29 C40  SING Y N 44 
A1AB8 N32 C37  SING N N 45 
A1AB8 C12 H122 SING N N 46 
A1AB8 C12 H121 SING N N 47 
A1AB8 C13 H131 SING N N 48 
A1AB8 C13 H132 SING N N 49 
A1AB8 C16 H161 SING N N 50 
A1AB8 C16 H162 SING N N 51 
A1AB8 C17 H172 SING N N 52 
A1AB8 C17 H171 SING N N 53 
A1AB8 C21 H211 SING N N 54 
A1AB8 C23 H231 SING N N 55 
A1AB8 C24 H241 SING N N 56 
A1AB8 C25 H251 SING N N 57 
A1AB8 C26 H261 SING N N 58 
A1AB8 C01 H011 SING N N 59 
A1AB8 C01 H013 SING N N 60 
A1AB8 C01 H012 SING N N 61 
A1AB8 C04 H042 SING N N 62 
A1AB8 C04 H043 SING N N 63 
A1AB8 C04 H041 SING N N 64 
A1AB8 C09 H091 SING N N 65 
A1AB8 C09 H092 SING N N 66 
A1AB8 C10 H102 SING N N 67 
A1AB8 C10 H101 SING N N 68 
A1AB8 C20 H201 SING N N 69 
A1AB8 C30 H301 SING N N 70 
A1AB8 C33 H332 SING N N 71 
A1AB8 C33 H331 SING N N 72 
A1AB8 C34 H342 SING N N 73 
A1AB8 C34 H341 SING N N 74 
A1AB8 C36 H362 SING N N 75 
A1AB8 C36 H361 SING N N 76 
A1AB8 C37 H372 SING N N 77 
A1AB8 C37 H371 SING N N 78 
A1AB8 C39 H391 SING N N 79 
A1AB8 C40 H401 SING N N 80 
A1AB8 N35 H351 SING N N 81 
# 
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 
A1AB8 SMILES           ACDLabs              12.01 "O=C(c1nn(C)c(C)c1CCOc1ccc2ccccc2c1c1ccnc(c1)N1CCNCC1)N1CCOCC1"                                                                                                                         
A1AB8 InChI            InChI                1.06  "InChI=1S/C31H36N6O3/c1-22-25(30(34-35(22)2)31(38)37-16-19-39-20-17-37)10-18-40-27-8-7-23-5-3-4-6-26(23)29(27)24-9-11-33-28(21-24)36-14-12-32-13-15-36/h3-9,11,21,32H,10,12-20H2,1-2H3" 
A1AB8 InChIKey         InChI                1.06  DUUNCVRAOLWCAR-UHFFFAOYSA-N                                                                                                                                                             
A1AB8 SMILES_CANONICAL CACTVS               3.385 "Cn1nc(C(=O)N2CCOCC2)c(CCOc3ccc4ccccc4c3c5ccnc(c5)N6CCNCC6)c1C"                                                                                                                         
A1AB8 SMILES           CACTVS               3.385 "Cn1nc(C(=O)N2CCOCC2)c(CCOc3ccc4ccccc4c3c5ccnc(c5)N6CCNCC6)c1C"                                                                                                                         
A1AB8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(nn1C)C(=O)N2CCOCC2)CCOc3ccc4ccccc4c3c5ccnc(c5)N6CCNCC6"                                                                                                                         
A1AB8 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(nn1C)C(=O)N2CCOCC2)CCOc3ccc4ccccc4c3c5ccnc(c5)N6CCNCC6"                                                                                                                         
# 
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 
A1AB8 "SYSTEMATIC NAME" ACDLabs              12.01 "{1,5-dimethyl-4-[2-({(1P)-1-[2-(piperazin-1-yl)pyridin-4-yl]naphthalen-2-yl}oxy)ethyl]-1H-pyrazol-3-yl}(morpholin-4-yl)methanone" 
A1AB8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[1,5-dimethyl-4-[2-[1-(2-piperazin-1-ylpyridin-4-yl)naphthalen-2-yl]oxyethyl]pyrazol-3-yl]-morpholin-4-yl-methanone"              
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AB8 "Create component" 2024-01-09 RCSB 
A1AB8 "Initial release"  2024-07-17 RCSB 
# 
