data_A1AAW
# 
_chem_comp.id                                    A1AAW 
_chem_comp.name                                  "1-{4-[(7M)-6-methyl-7-(5-methyl-2H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H26 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-02 
_chem_comp.pdbx_modified_date                    2024-10-25 
_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                        414.503 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AAW 
_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        8VGQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1AAW C1  C1  C 0 1 N N N N N N 100.824 100.409 112.008 7.303  0.618  1.130  C1  A1AAW 1  
A1AAW C2  C2  C 0 1 N N N N N N 99.570  100.857 112.798 6.449  0.985  -0.056 C2  A1AAW 2  
A1AAW C3  C3  C 0 1 N N N N N N 98.326  101.091 114.943 4.254  1.242  -1.120 C3  A1AAW 3  
A1AAW C7  C4  C 0 1 Y N N N N N 97.471  98.888  120.198 -0.767 -1.834 -0.408 C7  A1AAW 4  
A1AAW C8  C5  C 0 1 Y N N N N N 97.008  99.521  121.370 -2.119 -1.546 -0.195 C8  A1AAW 5  
A1AAW C9  C6  C 0 1 Y N N N N N 97.039  100.939 121.434 -2.483 -0.289 0.266  C9  A1AAW 6  
A1AAW C10 C7  C 0 1 Y N N N N N 96.556  101.626 122.674 -3.911 0.024  0.494  C10 A1AAW 7  
A1AAW C11 C8  C 0 1 Y N N N N N 95.212  101.807 122.890 -4.497 -0.210 1.722  C11 A1AAW 8  
A1AAW C12 C9  C 0 1 N N N N N N 94.186  101.346 121.873 -3.667 -0.790 2.838  C12 A1AAW 9  
A1AAW C13 C10 C 0 1 Y N N N N N 94.759  102.454 124.062 -5.840 0.080  1.951  C13 A1AAW 10 
A1AAW C14 C11 C 0 1 Y N N N N N 95.670  102.899 125.021 -6.648 0.603  0.996  C14 A1AAW 11 
A1AAW C15 C12 C 0 1 Y N N N N N 97.032  102.705 124.801 -6.147 0.879  -0.294 C15 A1AAW 12 
A1AAW C16 C13 C 0 1 Y N N N N N 98.910  102.073 123.780 -4.511 0.958  -1.886 C16 A1AAW 13 
A1AAW C19 C14 C 0 1 Y N N N N N 97.987  101.020 119.228 -0.188 0.424  0.315  C19 A1AAW 14 
A1AAW C20 C15 C 0 1 Y N N N N N 97.947  99.596  119.176 0.206  -0.837 -0.149 C20 A1AAW 15 
A1AAW C21 C16 C 0 1 N N N N N N 99.889  99.077  116.022 3.479  -0.697 0.907  C21 A1AAW 16 
A1AAW C22 C17 C 0 1 N N N N N N 100.450 100.103 115.068 4.456  0.429  1.261  C22 A1AAW 17 
A1AAW CL  C18 C 0 1 N N N N N N 97.571  103.417 120.471 -1.926 2.047  1.018  CL  A1AAW 18 
A1AAW C18 C19 C 0 1 Y N N N N N 97.536  101.663 120.380 -1.507 0.689  0.518  C18 A1AAW 19 
A1AAW C17 C20 C 0 1 Y N N N N N 97.480  102.095 123.661 -4.732 0.594  -0.576 C17 A1AAW 20 
A1AAW N5  N1  N 0 1 Y N N N N N 99.193  102.649 124.920 -5.667 1.416  -2.388 N5  A1AAW 21 
A1AAW N4  N2  N 0 1 Y N N N N N 98.103  103.033 125.542 -6.663 1.372  -1.405 N4  A1AAW 22 
A1AAW N3  N3  N 0 1 Y N N N N N 97.441  97.536  120.111 -0.360 -3.035 -0.847 N3  A1AAW 23 
A1AAW C6  C21 C 0 1 Y N N N N N 97.869  96.939  119.034 0.915  -3.276 -1.037 C6  A1AAW 24 
A1AAW N2  N4  N 0 1 Y N N N N N 98.333  97.604  117.996 1.859  -2.376 -0.815 N2  A1AAW 25 
A1AAW C5  C22 C 0 1 Y N N N N N 98.389  98.946  118.021 1.567  -1.159 -0.374 C5  A1AAW 26 
A1AAW N1  N5  N 0 1 N N N N N N 98.876  99.700  116.887 2.561  -0.233 -0.142 N1  A1AAW 27 
A1AAW C4  C23 C 0 1 N N N N N N 97.824  100.081 115.932 3.285  0.084  -1.381 C4  A1AAW 28 
A1AAW N   N6  N 0 1 N N N N N N 99.465  100.678 114.257 5.107  0.889  0.025  N   A1AAW 29 
A1AAW O   O1  O 0 1 N N N N N N 98.677  101.358 112.210 6.968  1.367  -1.083 O   A1AAW 30 
A1AAW C   C24 C 0 1 N N N N N N 100.430 99.721  110.686 8.778  0.816  0.776  C   A1AAW 31 
A1AAW H1  H1  H 0 1 N N N N N N 101.442 101.291 111.784 7.044  1.255  1.976  H1  A1AAW 32 
A1AAW H2  H2  H 0 1 N N N N N N 101.402 99.703  112.622 7.129  -0.425 1.395  H2  A1AAW 33 
A1AAW H3  H3  H 0 1 N N N N N N 97.530  101.286 114.210 4.874  1.406  -2.001 H3  A1AAW 34 
A1AAW H4  H4  H 0 1 N N N N N N 98.562  102.020 115.483 3.691  2.147  -0.892 H4  A1AAW 35 
A1AAW H5  H5  H 0 1 N N N N N N 96.638  98.939  122.201 -2.873 -2.295 -0.387 H5  A1AAW 36 
A1AAW H6  H6  H 0 1 N N N N N N 93.880  100.314 122.102 -3.211 0.018  3.409  H6  A1AAW 37 
A1AAW H7  H7  H 0 1 N N N N N N 93.307  102.006 121.914 -4.303 -1.384 3.494  H7  A1AAW 38 
A1AAW H8  H8  H 0 1 N N N N N N 94.626  101.383 120.866 -2.886 -1.424 2.418  H8  A1AAW 39 
A1AAW H9  H9  H 0 1 N N N N N N 93.701  102.605 124.216 -6.254 -0.120 2.928  H9  A1AAW 40 
A1AAW H10 H10 H 0 1 N N N N N N 95.324  103.387 125.921 -7.683 0.810  1.224  H10 A1AAW 41 
A1AAW H11 H11 H 0 1 N N N N N N 99.613  101.663 123.070 -3.575 0.877  -2.419 H11 A1AAW 42 
A1AAW H12 H12 H 0 1 N N N N N N 98.360  101.590 118.390 0.553  1.184  0.512  H12 A1AAW 43 
A1AAW H13 H13 H 0 1 N N N N N N 99.427  98.260  115.449 4.036  -1.562 0.546  H13 A1AAW 44 
A1AAW H14 H14 H 0 1 N N N N N N 100.702 98.674  116.644 2.908  -0.975 1.793  H14 A1AAW 45 
A1AAW H15 H15 H 0 1 N N N N N N 100.935 100.899 115.652 3.912  1.255  1.718  H15 A1AAW 46 
A1AAW H16 H16 H 0 1 N N N N N N 101.196 99.615  114.424 5.209  0.055  1.955  H16 A1AAW 47 
A1AAW H17 H17 H 0 1 N N N N N N 98.531  103.743 120.898 -1.945 2.043  2.108  H17 A1AAW 48 
A1AAW H18 H18 H 0 1 N N N N N N 97.457  103.839 119.462 -1.216 2.797  0.670  H18 A1AAW 49 
A1AAW H19 H19 H 0 1 N N N N N N 96.747  103.767 121.110 -2.920 2.284  0.638  H19 A1AAW 50 
A1AAW H20 H20 H 0 1 N N N N N N 100.120 102.780 125.272 -5.793 1.740  -3.294 H20 A1AAW 51 
A1AAW H21 H21 H 0 1 N N N N N N 97.842  95.860  118.991 1.207  -4.254 -1.391 H21 A1AAW 52 
A1AAW H22 H22 H 0 1 N N N N N N 96.977  100.512 116.485 2.573  0.373  -2.154 H22 A1AAW 53 
A1AAW H23 H23 H 0 1 N N N N N N 97.490  99.184  115.390 3.845  -0.792 -1.709 H23 A1AAW 54 
A1AAW H24 H24 H 0 1 N N N N N N 101.338 99.414  110.147 9.396  0.550  1.634  H24 A1AAW 55 
A1AAW H25 H25 H 0 1 N N N N N N 99.815  98.835  110.903 9.038  0.179  -0.069 H25 A1AAW 56 
A1AAW H26 H26 H 0 1 N N N N N N 99.855  100.423 110.065 8.952  1.859  0.512  H26 A1AAW 57 
# 
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 
A1AAW C1  C2  SING N N 1  
A1AAW C1  C   SING N N 2  
A1AAW C2  N   SING N N 3  
A1AAW C2  O   DOUB N N 4  
A1AAW C3  C4  SING N N 5  
A1AAW C3  N   SING N N 6  
A1AAW C7  C8  DOUB Y N 7  
A1AAW C7  C20 SING Y N 8  
A1AAW C7  N3  SING Y N 9  
A1AAW C8  C9  SING Y N 10 
A1AAW C9  C10 SING N N 11 
A1AAW C9  C18 DOUB Y N 12 
A1AAW C10 C11 DOUB Y N 13 
A1AAW C10 C17 SING Y N 14 
A1AAW C11 C12 SING N N 15 
A1AAW C11 C13 SING Y N 16 
A1AAW C13 C14 DOUB Y N 17 
A1AAW C14 C15 SING Y N 18 
A1AAW C15 C17 SING Y N 19 
A1AAW C15 N4  DOUB Y N 20 
A1AAW C16 C17 DOUB Y N 21 
A1AAW C16 N5  SING Y N 22 
A1AAW C19 C20 DOUB Y N 23 
A1AAW C19 C18 SING Y N 24 
A1AAW C20 C5  SING Y N 25 
A1AAW C21 C22 SING N N 26 
A1AAW C21 N1  SING N N 27 
A1AAW C22 N   SING N N 28 
A1AAW N5  N4  SING Y N 29 
A1AAW N3  C6  DOUB Y N 30 
A1AAW C6  N2  SING Y N 31 
A1AAW N2  C5  DOUB Y N 32 
A1AAW C5  N1  SING N N 33 
A1AAW N1  C4  SING N N 34 
A1AAW C18 CL  SING N N 35 
A1AAW C1  H1  SING N N 36 
A1AAW C1  H2  SING N N 37 
A1AAW C3  H3  SING N N 38 
A1AAW C3  H4  SING N N 39 
A1AAW C8  H5  SING N N 40 
A1AAW C12 H6  SING N N 41 
A1AAW C12 H7  SING N N 42 
A1AAW C12 H8  SING N N 43 
A1AAW C13 H9  SING N N 44 
A1AAW C14 H10 SING N N 45 
A1AAW C16 H11 SING N N 46 
A1AAW C19 H12 SING N N 47 
A1AAW C21 H13 SING N N 48 
A1AAW C21 H14 SING N N 49 
A1AAW C22 H15 SING N N 50 
A1AAW C22 H16 SING N N 51 
A1AAW CL  H17 SING N N 52 
A1AAW CL  H18 SING N N 53 
A1AAW CL  H19 SING N N 54 
A1AAW N5  H20 SING N N 55 
A1AAW C6  H21 SING N N 56 
A1AAW C4  H22 SING N N 57 
A1AAW C4  H23 SING N N 58 
A1AAW C   H24 SING N N 59 
A1AAW C   H25 SING N N 60 
A1AAW C   H26 SING N N 61 
# 
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 
A1AAW SMILES           ACDLabs              12.01 "CCC(=O)N1CCN(CC1)c1ncnc2cc(c3c(C)ccc4n[NH]cc34)c(C)cc21"                                                                                                     
A1AAW InChI            InChI                1.06  "InChI=1S/C24H26N6O/c1-4-22(31)29-7-9-30(10-8-29)24-18-11-16(3)17(12-21(18)25-14-26-24)23-15(2)5-6-20-19(23)13-27-28-20/h5-6,11-14H,4,7-10H2,1-3H3,(H,27,28)" 
A1AAW InChIKey         InChI                1.06  YBVLCRFLZWBNTJ-UHFFFAOYSA-N                                                                                                                                   
A1AAW SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N1CCN(CC1)c2ncnc3cc(c(C)cc23)c4c(C)ccc5n[nH]cc45"                                                                                                     
A1AAW SMILES           CACTVS               3.385 "CCC(=O)N1CCN(CC1)c2ncnc3cc(c(C)cc23)c4c(C)ccc5n[nH]cc45"                                                                                                     
A1AAW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCN(CC1)c2c3cc(c(cc3ncn2)c4c(ccc5c4c[nH]n5)C)C"                                                                                                     
A1AAW SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCN(CC1)c2c3cc(c(cc3ncn2)c4c(ccc5c4c[nH]n5)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 
A1AAW "SYSTEMATIC NAME" ACDLabs              12.01 "1-{4-[(7M)-6-methyl-7-(5-methyl-2H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one" 
A1AAW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[4-[6-methyl-7-(5-methyl-2~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AAW "Create component" 2024-01-02 RCSB 
A1AAW "Modify PCM"       2024-09-27 PDBE 
A1AAW "Initial release"  2024-10-30 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AAW 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
