data_A1AZ5
# 
_chem_comp.id                                    A1AZ5 
_chem_comp.name                                  "(2E)-N-(4-{[6-(dimethylamino)hexyl]amino}-2-{[5-(dimethylamino)pentyl]amino}quinazolin-6-yl)but-2-enamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H45 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-29 
_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                        483.693 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AZ5 
_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        9CUX 
_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 
A1AZ5 C4  C1  C 0 1 N N N N N N -42.053 -3.334 -13.155 7.478   -4.915 0.074  C4  A1AZ5 1  
A1AZ5 C5  C2  C 0 1 N N N N N N -41.196 -2.089 -13.233 5.958   -4.735 0.067  C5  A1AZ5 2  
A1AZ5 C6  C3  C 0 1 N N N N N N -39.786 -2.434 -12.893 5.620   -3.245 0.134  C6  A1AZ5 3  
A1AZ5 C7  C4  C 0 1 N N N N N N -38.860 -1.255 -12.807 4.101   -3.065 0.126  C7  A1AZ5 4  
A1AZ5 C8  C5  C 0 1 N N N N N N -37.534 -1.645 -12.212 3.763   -1.575 0.193  C8  A1AZ5 5  
A1AZ5 N12 N1  N 0 1 Y N N N N N -34.970 1.639  -12.396 -0.383  -0.443 0.203  N12 A1AZ5 6  
A1AZ5 C13 C6  C 0 1 Y N N N N N -34.228 2.746  -12.525 -1.657  -0.061 0.207  C13 A1AZ5 7  
A1AZ5 C15 C7  C 0 1 N N N N N N -35.004 3.347  -10.267 -4.053  -0.647 0.154  C15 A1AZ5 8  
A1AZ5 C17 C8  C 0 1 N N N N N N -33.132 3.968  -8.679  -6.401  -1.499 0.088  C17 A1AZ5 9  
A1AZ5 C21 C9  C 0 1 N N N N N N -30.766 6.712  -6.121  -10.998 -3.230 0.196  C21 A1AZ5 10 
A1AZ5 C22 C10 C 0 1 N N N N N N -29.480 4.741  -5.461  -9.415  -4.247 -1.327 C22 A1AZ5 11 
A1AZ5 C24 C11 C 0 1 Y N N N N N -33.522 2.214  -14.657 -1.100  2.178  0.318  C24 A1AZ5 12 
A1AZ5 C26 C12 C 0 1 Y N N N N N -34.311 0.195  -15.775 1.249   2.814  0.374  C26 A1AZ5 13 
A1AZ5 C1  C13 C 0 1 N N N N N N -44.211 -4.425 -13.618 7.389   -6.922 -1.277 C1  A1AZ5 14 
A1AZ5 N2  N2  N 0 1 N N N N N N -43.435 -3.157 -13.698 7.802   -6.346 0.010  N2  A1AZ5 15 
A1AZ5 C3  C14 C 0 1 N N N N N N -44.181 -2.040 -13.053 9.233   -6.573 0.253  C3  A1AZ5 16 
A1AZ5 C9  C15 C 0 1 N N N N N N -36.527 -0.541 -12.048 2.243   -1.395 0.185  C9  A1AZ5 17 
A1AZ5 N10 N3  N 0 1 N N N N N N -35.789 -0.281 -13.274 1.920   0.032  0.250  N10 A1AZ5 18 
A1AZ5 C11 C16 C 0 1 Y N N N N N -35.024 0.787  -13.414 0.603   0.441  0.255  C11 A1AZ5 19 
A1AZ5 N14 N4  N 0 1 N N N N N N -34.235 3.599  -11.476 -2.640  -1.033 0.151  N14 A1AZ5 20 
A1AZ5 C16 C17 C 0 1 N N N N N N -34.559 4.228  -9.126  -4.925  -1.903 0.086  C16 A1AZ5 21 
A1AZ5 C18 C18 C 0 1 N N N N N N -32.698 4.847  -7.523  -7.273  -2.755 0.020  C18 A1AZ5 22 
A1AZ5 C19 C19 C 0 1 N N N N N N -31.275 4.524  -7.121  -8.749  -2.351 0.023  C19 A1AZ5 23 
A1AZ5 N20 N5  N 0 1 N N N N N N -30.808 5.243  -5.901  -9.586  -3.557 -0.042 N20 A1AZ5 24 
A1AZ5 N23 N6  N 0 1 Y N N N N N -33.493 3.093  -13.601 -2.023  1.205  0.262  N23 A1AZ5 25 
A1AZ5 C25 C20 C 0 1 Y N N N N N -34.289 1.027  -14.629 0.269   1.818  0.316  C25 A1AZ5 26 
A1AZ5 C27 C21 C 0 1 Y N N N N N -33.600 0.529  -16.905 0.865   4.138  0.433  C27 A1AZ5 27 
A1AZ5 N28 N7  N 0 1 N N N N N N -33.611 -0.325 -18.033 1.839   5.141  0.491  N28 A1AZ5 28 
A1AZ5 C29 C22 C 0 1 N N N N N N -34.621 -1.109 -18.472 1.631   6.320  -0.128 C29 A1AZ5 29 
A1AZ5 C30 C23 C 0 1 N N N N N N -34.276 -2.015 -19.586 2.695   7.336  -0.152 C30 A1AZ5 30 
A1AZ5 C31 C24 C 0 1 N N N N N N -34.568 -3.327 -19.501 2.489   8.499  -0.764 C31 A1AZ5 31 
A1AZ5 C32 C25 C 0 1 N N N N N N -34.311 -4.287 -20.627 3.579   9.540  -0.789 C32 A1AZ5 32 
A1AZ5 O33 O1  O 0 1 N N N N N N -35.772 -1.052 -18.010 0.564   6.543  -0.668 O33 A1AZ5 33 
A1AZ5 C34 C26 C 0 1 Y N N N N N -32.842 1.699  -16.914 -0.488  4.487  0.434  C34 A1AZ5 34 
A1AZ5 C35 C27 C 0 1 Y N N N N N -32.796 2.522  -15.826 -1.458  3.531  0.379  C35 A1AZ5 35 
A1AZ5 H1  H1  H 0 1 N N N N N N -42.132 -3.634 -12.100 7.908   -4.405 -0.788 H1  A1AZ5 36 
A1AZ5 H2  H2  H 0 1 N N N N N N -41.556 -4.132 -13.727 7.889   -4.490 0.990  H2  A1AZ5 37 
A1AZ5 H3  H3  H 0 1 N N N N N N -41.237 -1.679 -14.253 5.547   -5.160 -0.849 H3  A1AZ5 38 
A1AZ5 H4  H4  H 0 1 N N N N N N -41.572 -1.340 -12.521 5.528   -5.245 0.929  H4  A1AZ5 39 
A1AZ5 H5  H5  H 0 1 N N N N N N -39.783 -2.945 -11.919 6.032   -2.820 1.049  H5  A1AZ5 40 
A1AZ5 H6  H6  H 0 1 N N N N N N -39.403 -3.116 -13.666 6.050   -2.735 -0.729 H6  A1AZ5 41 
A1AZ5 H7  H7  H 0 1 N N N N N N -38.695 -0.854 -13.818 3.689   -3.490 -0.789 H7  A1AZ5 42 
A1AZ5 H8  H8  H 0 1 N N N N N N -39.322 -0.481 -12.176 3.670   -3.575 0.988  H8  A1AZ5 43 
A1AZ5 H9  H9  H 0 1 N N N N N N -37.726 -2.074 -11.217 4.174   -1.150 1.109  H9  A1AZ5 44 
A1AZ5 H10 H10 H 0 1 N N N N N N -37.088 -2.412 -12.862 4.193   -1.065 -0.669 H10 A1AZ5 45 
A1AZ5 H11 H11 H 0 1 N N N N N N -36.067 3.542  -10.474 -4.278  -0.098 1.068  H11 A1AZ5 46 
A1AZ5 H12 H12 H 0 1 N N N N N N -34.874 2.294  -9.976  -4.259  -0.015 -0.710 H12 A1AZ5 47 
A1AZ5 H13 H13 H 0 1 N N N N N N -33.049 2.916  -8.368  -6.626  -0.950 1.003  H13 A1AZ5 48 
A1AZ5 H14 H14 H 0 1 N N N N N N -32.460 4.153  -9.530  -6.607  -0.867 -0.775 H14 A1AZ5 49 
A1AZ5 H15 H15 H 0 1 N N N N N N -30.418 7.211  -5.204  -11.341 -2.525 -0.561 H15 A1AZ5 50 
A1AZ5 H16 H16 H 0 1 N N N N N N -30.075 6.939  -6.946  -11.596 -4.141 0.142  H16 A1AZ5 51 
A1AZ5 H17 H17 H 0 1 N N N N N N -31.773 7.073  -6.376  -11.106 -2.783 1.185  H17 A1AZ5 52 
A1AZ5 H18 H18 H 0 1 N N N N N N -29.161 5.287  -4.561  -9.766  -3.605 -2.135 H18 A1AZ5 53 
A1AZ5 H19 H19 H 0 1 N N N N N N -29.552 3.668  -5.232  -8.360  -4.477 -1.479 H19 A1AZ5 54 
A1AZ5 H20 H20 H 0 1 N N N N N N -28.745 4.896  -6.264  -9.991  -5.173 -1.322 H20 A1AZ5 55 
A1AZ5 H21 H21 H 0 1 N N N N N N -34.894 -0.714 -15.762 2.296   2.549  0.374  H21 A1AZ5 56 
A1AZ5 H22 H22 H 0 1 N N N N N N -45.221 -4.264 -14.024 7.906   -6.410 -2.087 H22 A1AZ5 57 
A1AZ5 H23 H23 H 0 1 N N N N N N -43.701 -5.204 -14.203 7.641   -7.982 -1.298 H23 A1AZ5 58 
A1AZ5 H24 H24 H 0 1 N N N N N N -44.285 -4.744 -12.568 6.312   -6.802 -1.400 H24 A1AZ5 59 
A1AZ5 H26 H26 H 0 1 N N N N N N -43.590 -1.115 -13.124 9.818   -6.047 -0.503 H26 A1AZ5 60 
A1AZ5 H27 H27 H 0 1 N N N N N N -45.145 -1.899 -13.564 9.498   -6.199 1.242  H27 A1AZ5 61 
A1AZ5 H28 H28 H 0 1 N N N N N N -44.359 -2.281 -11.995 9.446   -7.640 0.199  H28 A1AZ5 62 
A1AZ5 H29 H29 H 0 1 N N N N N N -35.815 -0.826 -11.260 1.832   -1.820 -0.730 H29 A1AZ5 63 
A1AZ5 H30 H30 H 0 1 N N N N N N -37.054 0.378  -11.751 1.813   -1.905 1.048  H30 A1AZ5 64 
A1AZ5 H31 H31 H 0 1 N N N N N N -36.468 -0.238 -14.007 2.632   0.689  0.288  H31 A1AZ5 65 
A1AZ5 H32 H32 H 0 1 N N N N N N -33.282 3.689  -11.185 -2.394  -1.970 0.110  H32 A1AZ5 66 
A1AZ5 H33 H33 H 0 1 N N N N N N -34.638 5.278  -9.446  -4.701  -2.452 -0.829 H33 A1AZ5 67 
A1AZ5 H34 H34 H 0 1 N N N N N N -35.229 4.054  -8.271  -4.720  -2.535 0.949  H34 A1AZ5 68 
A1AZ5 H35 H35 H 0 1 N N N N N N -32.758 5.902  -7.827  -7.048  -3.304 -0.894 H35 A1AZ5 69 
A1AZ5 H36 H36 H 0 1 N N N N N N -33.365 4.674  -6.666  -7.067  -3.387 0.884  H36 A1AZ5 70 
A1AZ5 H37 H37 H 0 1 N N N N N N -31.207 3.443  -6.932  -8.974  -1.802 0.938  H37 A1AZ5 71 
A1AZ5 H38 H38 H 0 1 N N N N N N -30.611 4.793  -7.956  -8.954  -1.719 -0.840 H38 A1AZ5 72 
A1AZ5 H40 H40 H 0 1 N N N N N N -32.769 -0.352 -18.571 2.664   4.988  0.978  H40 A1AZ5 73 
A1AZ5 H41 H41 H 0 1 N N N N N N -33.790 -1.626 -20.468 3.642   7.137  0.326  H41 A1AZ5 74 
A1AZ5 H42 H42 H 0 1 N N N N N N -35.004 -3.703 -18.587 1.542   8.697  -1.243 H42 A1AZ5 75 
A1AZ5 H43 H43 H 0 1 N N N N N N -34.628 -5.297 -20.328 3.836   9.821  0.233  H43 A1AZ5 76 
A1AZ5 H44 H44 H 0 1 N N N N N N -34.880 -3.972 -21.514 4.459   9.133  -1.286 H44 A1AZ5 77 
A1AZ5 H45 H45 H 0 1 N N N N N N -33.237 -4.295 -20.864 3.229   10.419 -1.331 H45 A1AZ5 78 
A1AZ5 H46 H46 H 0 1 N N N N N N -32.280 1.959  -17.799 -0.770  5.529  0.480  H46 A1AZ5 79 
A1AZ5 H47 H47 H 0 1 N N N N N N -32.197 3.420  -15.861 -2.500  3.816  0.380  H47 A1AZ5 80 
# 
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 
A1AZ5 C32 C31 SING N N 1  
A1AZ5 C30 C31 DOUB N E 2  
A1AZ5 C30 C29 SING N N 3  
A1AZ5 C29 N28 SING N N 4  
A1AZ5 C29 O33 DOUB N N 5  
A1AZ5 N28 C27 SING N N 6  
A1AZ5 C34 C27 DOUB Y N 7  
A1AZ5 C34 C35 SING Y N 8  
A1AZ5 C27 C26 SING Y N 9  
A1AZ5 C35 C24 DOUB Y N 10 
A1AZ5 C26 C25 DOUB Y N 11 
A1AZ5 C24 C25 SING Y N 12 
A1AZ5 C24 N23 SING Y N 13 
A1AZ5 C25 C11 SING Y N 14 
A1AZ5 N2  C1  SING N N 15 
A1AZ5 N2  C4  SING N N 16 
A1AZ5 N2  C3  SING N N 17 
A1AZ5 N23 C13 DOUB Y N 18 
A1AZ5 C11 N10 SING N N 19 
A1AZ5 C11 N12 DOUB Y N 20 
A1AZ5 N10 C9  SING N N 21 
A1AZ5 C5  C4  SING N N 22 
A1AZ5 C5  C6  SING N N 23 
A1AZ5 C6  C7  SING N N 24 
A1AZ5 C7  C8  SING N N 25 
A1AZ5 C13 N12 SING Y N 26 
A1AZ5 C13 N14 SING N N 27 
A1AZ5 C8  C9  SING N N 28 
A1AZ5 N14 C15 SING N N 29 
A1AZ5 C15 C16 SING N N 30 
A1AZ5 C16 C17 SING N N 31 
A1AZ5 C17 C18 SING N N 32 
A1AZ5 C18 C19 SING N N 33 
A1AZ5 C19 N20 SING N N 34 
A1AZ5 C21 N20 SING N N 35 
A1AZ5 N20 C22 SING N N 36 
A1AZ5 C4  H1  SING N N 37 
A1AZ5 C4  H2  SING N N 38 
A1AZ5 C5  H3  SING N N 39 
A1AZ5 C5  H4  SING N N 40 
A1AZ5 C6  H5  SING N N 41 
A1AZ5 C6  H6  SING N N 42 
A1AZ5 C7  H7  SING N N 43 
A1AZ5 C7  H8  SING N N 44 
A1AZ5 C8  H9  SING N N 45 
A1AZ5 C8  H10 SING N N 46 
A1AZ5 C15 H11 SING N N 47 
A1AZ5 C15 H12 SING N N 48 
A1AZ5 C17 H13 SING N N 49 
A1AZ5 C17 H14 SING N N 50 
A1AZ5 C21 H15 SING N N 51 
A1AZ5 C21 H16 SING N N 52 
A1AZ5 C21 H17 SING N N 53 
A1AZ5 C22 H18 SING N N 54 
A1AZ5 C22 H19 SING N N 55 
A1AZ5 C22 H20 SING N N 56 
A1AZ5 C26 H21 SING N N 57 
A1AZ5 C1  H22 SING N N 58 
A1AZ5 C1  H23 SING N N 59 
A1AZ5 C1  H24 SING N N 60 
A1AZ5 C3  H26 SING N N 61 
A1AZ5 C3  H27 SING N N 62 
A1AZ5 C3  H28 SING N N 63 
A1AZ5 C9  H29 SING N N 64 
A1AZ5 C9  H30 SING N N 65 
A1AZ5 N10 H31 SING N N 66 
A1AZ5 N14 H32 SING N N 67 
A1AZ5 C16 H33 SING N N 68 
A1AZ5 C16 H34 SING N N 69 
A1AZ5 C18 H35 SING N N 70 
A1AZ5 C18 H36 SING N N 71 
A1AZ5 C19 H37 SING N N 72 
A1AZ5 C19 H38 SING N N 73 
A1AZ5 N28 H40 SING N N 74 
A1AZ5 C30 H41 SING N N 75 
A1AZ5 C31 H42 SING N N 76 
A1AZ5 C32 H43 SING N N 77 
A1AZ5 C32 H44 SING N N 78 
A1AZ5 C32 H45 SING N N 79 
A1AZ5 C34 H46 SING N N 80 
A1AZ5 C35 H47 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 
A1AZ5 SMILES           ACDLabs              12.01 "CN(C)CCCCCCNc1nc(nc2ccc(cc21)NC(=O)\C=C\C)NCCCCCN(C)C"                                                                                                                                      
A1AZ5 InChI            InChI                1.06  "InChI=1S/C27H45N7O/c1-6-14-25(35)30-22-15-16-24-23(21-22)26(28-17-10-7-8-12-19-33(2)3)32-27(31-24)29-18-11-9-13-20-34(4)5/h6,14-16,21H,7-13,17-20H2,1-5H3,(H,30,35)(H2,28,29,31,32)/b14-6+" 
A1AZ5 InChIKey         InChI                1.06  XCVDIAHHCKQHFZ-MKMNVTDBSA-N                                                                                                                                                                  
A1AZ5 SMILES_CANONICAL CACTVS               3.385 "C/C=C/C(=O)Nc1ccc2nc(NCCCCCN(C)C)nc(NCCCCCCN(C)C)c2c1"                                                                                                                                      
A1AZ5 SMILES           CACTVS               3.385 "CC=CC(=O)Nc1ccc2nc(NCCCCCN(C)C)nc(NCCCCCCN(C)C)c2c1"                                                                                                                                        
A1AZ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C/C=C/C(=O)Nc1ccc2c(c1)c(nc(n2)NCCCCCN(C)C)NCCCCCCN(C)C"                                                                                                                                    
A1AZ5 SMILES           "OpenEye OEToolkits" 2.0.7 "CC=CC(=O)Nc1ccc2c(c1)c(nc(n2)NCCCCCN(C)C)NCCCCCCN(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 
A1AZ5 "SYSTEMATIC NAME" ACDLabs              12.01 "(2E)-N-(4-{[6-(dimethylamino)hexyl]amino}-2-{[5-(dimethylamino)pentyl]amino}quinazolin-6-yl)but-2-enamide"  
A1AZ5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(~{E})-~{N}-[4-[6-(dimethylamino)hexylamino]-2-[5-(dimethylamino)pentylamino]quinazolin-6-yl]but-2-enamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AZ5 "Create component" 2024-07-29 RCSB 
A1AZ5 "Initial release"  2024-10-02 RCSB 
A1AZ5 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AZ5 
_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               C31 
_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      ? 
# 
