data_A1AZ1
# 
_chem_comp.id                                    A1AZ1 
_chem_comp.name                                  "2-methyl-5-(4-methylpiperazin-1-yl)-N-{1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]cyclopropyl}benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H32 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-25 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        480.604 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AZ1 
_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        9CSY 
_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 
A1AZ1 C36  C1  C 0 1 N N N N N N 8.180  -23.647 -27.496 9.129  0.861  0.368  C36  A1AZ1 1  
A1AZ1 C35  C2  C 0 1 N N N N N N 7.138  -21.110 -30.121 5.384  0.673  0.008  C35  A1AZ1 2  
A1AZ1 C34  C3  C 0 1 N N N N N N 6.984  -22.268 -29.152 6.731  1.131  0.573  C34  A1AZ1 3  
A1AZ1 C32  C4  C 0 1 N N N N N N 9.229  -23.065 -29.650 7.667  -1.053 0.113  C32  A1AZ1 4  
A1AZ1 C4   C5  C 0 1 Y N N N N N 9.338  -20.277 -32.991 3.902  -2.231 -1.171 C4   A1AZ1 5  
A1AZ1 C7   C6  C 0 1 Y N N N N N 7.047  -18.933 -33.800 1.585  -1.093 -0.155 C7   A1AZ1 6  
A1AZ1 C6   C7  C 0 1 Y N N N N N 7.009  -19.836 -32.738 2.830  -0.647 0.286  C6   A1AZ1 7  
A1AZ1 C13  C8  C 0 1 N N N N N N 4.399  -15.307 -34.230 -0.658 2.389  2.658  C13  A1AZ1 8  
A1AZ1 C20  C9  C 0 1 Y N N N N N 2.398  -17.701 -31.198 -1.144 3.054  -0.465 C20  A1AZ1 9  
A1AZ1 C21  C10 C 0 1 Y N N N N N 1.570  -18.141 -30.203 -1.296 3.934  -1.493 C21  A1AZ1 10 
A1AZ1 C8   C11 C 0 1 N N N N N N 5.796  -18.211 -34.191 0.347  -0.490 0.384  C8   A1AZ1 11 
A1AZ1 C18  C12 C 0 1 Y N N N N N 0.760  -18.387 -32.870 -3.260 2.013  -1.083 C18  A1AZ1 12 
A1AZ1 C16  C13 C 0 1 Y N N N N N 1.042  -18.052 -35.140 -4.087 0.211  0.110  C16  A1AZ1 13 
A1AZ1 C19  C14 C 0 1 Y N N N N N 2.019  -17.804 -32.565 -2.123 2.074  -0.239 C19  A1AZ1 14 
A1AZ1 C1   C15 C 0 1 N N N N N N 8.371  -17.727 -35.623 0.167  -2.610 -1.574 C1   A1AZ1 15 
A1AZ1 C2   C16 C 0 1 Y N N N N N 8.251  -18.698 -34.477 1.510  -2.120 -1.098 C2   A1AZ1 16 
A1AZ1 C3   C17 C 0 1 Y N N N N N 9.377  -19.386 -34.045 2.667  -2.678 -1.604 C3   A1AZ1 17 
A1AZ1 C5   C18 C 0 1 Y N N N N N 8.150  -20.524 -32.303 3.987  -1.218 -0.224 C5   A1AZ1 18 
A1AZ1 O9   O1  O 0 1 N N N N N N 5.293  -18.365 -35.302 -0.735 -0.957 0.089  O9   A1AZ1 19 
A1AZ1 N10  N1  N 0 1 N N N N N N 5.241  -17.433 -33.240 0.420  0.579  1.202  N10  A1AZ1 20 
A1AZ1 C11  C19 C 0 1 N N N N N N 4.121  -16.586 -33.475 -0.807 1.177  1.735  C11  A1AZ1 21 
A1AZ1 C12  C20 C 0 1 N N N N N N 4.113  -15.258 -32.754 -1.068 1.033  3.236  C12  A1AZ1 22 
A1AZ1 C14  C21 C 0 1 Y N N N N N 2.790  -17.320 -33.675 -1.999 1.146  0.815  C14  A1AZ1 23 
A1AZ1 C15  C22 C 0 1 Y N N N N N 2.294  -17.475 -34.950 -2.985 0.220  0.980  C15  A1AZ1 24 
A1AZ1 N17  N2  N 0 1 Y N N N N N 0.293  -18.521 -34.154 -4.196 1.082  -0.875 N17  A1AZ1 25 
A1AZ1 C22  C23 C 0 1 Y N N N N N 0.344  -18.705 -30.507 -2.416 3.880  -2.321 C22  A1AZ1 26 
A1AZ1 C23  C24 C 0 1 Y N N N N N -0.065 -18.832 -31.808 -3.387 2.947  -2.127 C23  A1AZ1 27 
A1AZ1 C24  C25 C 0 1 Y N N N N N 0.427  -18.104 -36.498 -5.152 -0.803 0.301  C24  A1AZ1 28 
A1AZ1 C25  C26 C 0 1 Y N N N N N 0.675  -17.285 -37.615 -5.236 -1.735 1.355  C25  A1AZ1 29 
A1AZ1 N26  N3  N 0 1 Y N N N N N -0.042 -17.640 -38.667 -6.312 -2.453 1.175  N26  A1AZ1 30 
A1AZ1 N27  N4  N 0 1 Y N N N N N -0.765 -18.701 -38.241 -6.953 -2.013 0.011  N27  A1AZ1 31 
A1AZ1 C28  C27 C 0 1 Y N N N N N -0.514 -19.002 -36.957 -6.234 -1.000 -0.509 C28  A1AZ1 32 
A1AZ1 C29  C28 C 0 1 N N N N N N -1.645 -19.406 -39.164 -8.195 -2.557 -0.544 C29  A1AZ1 33 
A1AZ1 N30  N5  N 0 1 N N N N N N 8.105  -21.431 -31.181 5.237  -0.775 0.214  N30  A1AZ1 34 
A1AZ1 C31  C29 C 0 1 N N N N N N 9.398  -21.962 -30.707 6.320  -1.511 -0.451 C31  A1AZ1 35 
A1AZ1 N33  N6  N 0 1 N N N N N N 8.308  -22.622 -28.569 7.814  0.395  -0.093 N33  A1AZ1 36 
A1AZ1 H36C H1  H 0 0 N N N N N N 7.493  -23.281 -26.719 9.212  0.707  1.444  H36C A1AZ1 37 
A1AZ1 H36A H2  H 0 0 N N N N N N 7.785  -24.580 -27.925 9.913  0.299  -0.141 H36A A1AZ1 38 
A1AZ1 H36B H3  H 0 0 N N N N N N 9.168  -23.837 -27.051 9.238  1.922  0.142  H36B A1AZ1 39 
A1AZ1 H35A H4  H 0 0 N N N N N N 7.489  -20.225 -29.570 4.578  1.197  0.521  H35A A1AZ1 40 
A1AZ1 H35B H5  H 0 0 N N N N N N 6.162  -20.893 -30.579 5.342  0.895  -1.058 H35B A1AZ1 41 
A1AZ1 H34B H6  H 0 0 N N N N N N 6.296  -21.978 -28.344 6.855  2.200  0.395  H34B A1AZ1 42 
A1AZ1 H34A H7  H 0 0 N N N N N N 6.576  -23.139 -29.686 6.763  0.934  1.644  H34A A1AZ1 43 
A1AZ1 H32A H8  H 0 0 N N N N N N 8.816  -23.965 -30.130 7.709  -1.275 1.179  H32A A1AZ1 44 
A1AZ1 H32B H9  H 0 0 N N N N N N 10.211 -23.300 -29.214 8.474  -1.577 -0.400 H32B A1AZ1 45 
A1AZ1 H4   H10 H 0 1 N N N N N N 10.241 -20.790 -32.695 4.803  -2.675 -1.568 H4   A1AZ1 46 
A1AZ1 H6   H11 H 0 1 N N N N N N 6.070  -20.011 -32.234 2.894  0.147  1.016  H6   A1AZ1 47 
A1AZ1 H13A H12 H 0 0 N N N N N N 5.413  -15.097 -34.601 0.352  2.741  2.868  H13A A1AZ1 48 
A1AZ1 H13B H13 H 0 0 N N N N N N 3.659  -14.920 -34.946 -1.423 3.163  2.599  H13B A1AZ1 49 
A1AZ1 H20  H14 H 0 1 N N N N N N 3.354  -17.269 -30.942 -0.272 3.106  0.170  H20  A1AZ1 50 
A1AZ1 H21  H15 H 0 1 N N N N N N 1.876  -18.047 -29.171 -0.540 4.685  -1.668 H21  A1AZ1 51 
A1AZ1 H1A  H16 H 0 1 N N N N N N 8.182  -18.252 -36.571 -0.221 -3.347 -0.870 H1A  A1AZ1 52 
A1AZ1 H1B  H17 H 0 1 N N N N N N 7.634  -16.920 -35.498 -0.524 -1.770 -1.638 H1B  A1AZ1 53 
A1AZ1 H1C  H18 H 0 1 N N N N N N 9.384  -17.299 -35.636 0.275  -3.068 -2.557 H1C  A1AZ1 54 
A1AZ1 H3   H19 H 0 1 N N N N N N 10.316 -19.218 -34.551 2.607  -3.465 -2.341 H3   A1AZ1 55 
A1AZ1 H10  H20 H 0 1 N N N N N N 5.637  -17.452 -32.322 1.283  0.952  1.437  H10  A1AZ1 56 
A1AZ1 H12B H21 H 0 0 N N N N N N 4.918  -15.012 -32.046 -0.328 0.492  3.826  H12B A1AZ1 57 
A1AZ1 H12A H22 H 0 0 N N N N N N 3.164  -14.835 -32.392 -2.103 0.915  3.557  H12A A1AZ1 58 
A1AZ1 H15  H23 H 0 1 N N N N N N 2.875  -17.150 -35.800 -2.920 -0.504 1.778  H15  A1AZ1 59 
A1AZ1 H22  H24 H 0 1 N N N N N N -0.298 -19.049 -29.710 -2.514 4.589  -3.129 H22  A1AZ1 60 
A1AZ1 H23  H25 H 0 1 N N N N N N -1.025 -19.275 -32.026 -4.247 2.915  -2.780 H23  A1AZ1 61 
A1AZ1 H25  H26 H 0 1 N N N N N N 1.372  -16.460 -37.613 -4.534 -1.837 2.169  H25  A1AZ1 62 
A1AZ1 H28  H27 H 0 1 N N N N N N -0.966 -19.801 -36.388 -6.468 -0.448 -1.408 H28  A1AZ1 63 
A1AZ1 H29B H28 H 0 0 N N N N N N -1.590 -18.935 -40.156 -9.046 -2.017 -0.128 H29B A1AZ1 64 
A1AZ1 H29C H29 H 0 0 N N N N N N -1.330 -20.457 -39.240 -8.188 -2.446 -1.628 H29C A1AZ1 65 
A1AZ1 H29A H30 H 0 0 N N N N N N -2.679 -19.359 -38.793 -8.275 -3.614 -0.288 H29A A1AZ1 66 
A1AZ1 H31B H31 H 0 0 N N N N N N 9.945  -22.377 -31.566 6.289  -1.314 -1.523 H31B A1AZ1 67 
A1AZ1 H31A H32 H 0 0 N N N N N N 9.978  -21.137 -30.267 6.196  -2.579 -0.274 H31A A1AZ1 68 
# 
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 
A1AZ1 C29 N27  SING N N 1  
A1AZ1 N26 N27  SING Y N 2  
A1AZ1 N26 C25  DOUB Y N 3  
A1AZ1 N27 C28  SING Y N 4  
A1AZ1 C25 C24  SING Y N 5  
A1AZ1 C28 C24  DOUB Y N 6  
A1AZ1 C24 C16  SING N N 7  
A1AZ1 C1  C2   SING N N 8  
A1AZ1 O9  C8   DOUB N N 9  
A1AZ1 C16 C15  DOUB Y N 10 
A1AZ1 C16 N17  SING Y N 11 
A1AZ1 C15 C14  SING Y N 12 
A1AZ1 C2  C3   DOUB Y N 13 
A1AZ1 C2  C7   SING Y N 14 
A1AZ1 C13 C11  SING N N 15 
A1AZ1 C13 C12  SING N N 16 
A1AZ1 C8  C7   SING N N 17 
A1AZ1 C8  N10  SING N N 18 
A1AZ1 N17 C18  DOUB Y N 19 
A1AZ1 C3  C4   SING Y N 20 
A1AZ1 C7  C6   DOUB Y N 21 
A1AZ1 C14 C11  SING N N 22 
A1AZ1 C14 C19  DOUB Y N 23 
A1AZ1 C11 N10  SING N N 24 
A1AZ1 C11 C12  SING N N 25 
A1AZ1 C4  C5   DOUB Y N 26 
A1AZ1 C18 C19  SING Y N 27 
A1AZ1 C18 C23  SING Y N 28 
A1AZ1 C6  C5   SING Y N 29 
A1AZ1 C19 C20  SING Y N 30 
A1AZ1 C5  N30  SING N N 31 
A1AZ1 C23 C22  DOUB Y N 32 
A1AZ1 C20 C21  DOUB Y N 33 
A1AZ1 N30 C31  SING N N 34 
A1AZ1 N30 C35  SING N N 35 
A1AZ1 C31 C32  SING N N 36 
A1AZ1 C22 C21  SING Y N 37 
A1AZ1 C35 C34  SING N N 38 
A1AZ1 C32 N33  SING N N 39 
A1AZ1 C34 N33  SING N N 40 
A1AZ1 N33 C36  SING N N 41 
A1AZ1 C36 H36C SING N N 42 
A1AZ1 C36 H36A SING N N 43 
A1AZ1 C36 H36B SING N N 44 
A1AZ1 C35 H35A SING N N 45 
A1AZ1 C35 H35B SING N N 46 
A1AZ1 C34 H34B SING N N 47 
A1AZ1 C34 H34A SING N N 48 
A1AZ1 C32 H32A SING N N 49 
A1AZ1 C32 H32B SING N N 50 
A1AZ1 C4  H4   SING N N 51 
A1AZ1 C6  H6   SING N N 52 
A1AZ1 C13 H13A SING N N 53 
A1AZ1 C13 H13B SING N N 54 
A1AZ1 C20 H20  SING N N 55 
A1AZ1 C21 H21  SING N N 56 
A1AZ1 C1  H1A  SING N N 57 
A1AZ1 C1  H1B  SING N N 58 
A1AZ1 C1  H1C  SING N N 59 
A1AZ1 C3  H3   SING N N 60 
A1AZ1 N10 H10  SING N N 61 
A1AZ1 C12 H12B SING N N 62 
A1AZ1 C12 H12A SING N N 63 
A1AZ1 C15 H15  SING N N 64 
A1AZ1 C22 H22  SING N N 65 
A1AZ1 C23 H23  SING N N 66 
A1AZ1 C25 H25  SING N N 67 
A1AZ1 C28 H28  SING N N 68 
A1AZ1 C29 H29B SING N N 69 
A1AZ1 C29 H29C SING N N 70 
A1AZ1 C29 H29A SING N N 71 
A1AZ1 C31 H31B SING N N 72 
A1AZ1 C31 H31A SING N N 73 
# 
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 
A1AZ1 SMILES           ACDLabs              12.01 "Cn1cc(cn1)c1nc2ccccc2c(c1)C1(NC(=O)c2cc(ccc2C)N2CCN(C)CC2)CC1"                                                                                                                
A1AZ1 InChI            InChI                1.06  "InChI=1S/C29H32N6O/c1-20-8-9-22(35-14-12-33(2)13-15-35)16-24(20)28(36)32-29(10-11-29)25-17-27(21-18-30-34(3)19-21)31-26-7-5-4-6-23(25)26/h4-9,16-19H,10-15H2,1-3H3,(H,32,36)" 
A1AZ1 InChIKey         InChI                1.06  MMVYUHFDLZLNDJ-UHFFFAOYSA-N                                                                                                                                                    
A1AZ1 SMILES_CANONICAL CACTVS               3.385 "CN1CCN(CC1)c2ccc(C)c(c2)C(=O)NC3(CC3)c4cc(nc5ccccc45)c6cnn(C)c6"                                                                                                              
A1AZ1 SMILES           CACTVS               3.385 "CN1CCN(CC1)c2ccc(C)c(c2)C(=O)NC3(CC3)c4cc(nc5ccccc45)c6cnn(C)c6"                                                                                                              
A1AZ1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C(=O)NC2(CC2)c3cc(nc4c3cccc4)c5cnn(c5)C)N6CCN(CC6)C"                                                                                                                
A1AZ1 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C(=O)NC2(CC2)c3cc(nc4c3cccc4)c5cnn(c5)C)N6CCN(CC6)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 
A1AZ1 "SYSTEMATIC NAME" ACDLabs              12.01 "2-methyl-5-(4-methylpiperazin-1-yl)-N-{1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]cyclopropyl}benzamide" 
A1AZ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-methyl-5-(4-methylpiperazin-1-yl)-~{N}-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]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 
A1AZ1 "Create component" 2024-07-25 RCSB 
A1AZ1 "Initial release"  2024-10-02 RCSB 
# 
