data_G5U
# 
_chem_comp.id                                    G5U 
_chem_comp.name                                  "N-(6-methoxy-4-{[1-(propan-2-yl)piperidin-4-yl]amino}-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-2-yl)propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H42 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-12-16 
_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                        498.661 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G5U 
_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        7T7L 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
G5U C1  C1  C 0 1 N N N N N N -2.526  -10.463 16.721 0.895  6.991  0.403  C1  G5U 1  
G5U C10 C2  C 0 1 N N N N N N -9.576  -13.127 18.568 -4.650 0.494  -0.902 C10 G5U 2  
G5U C11 C3  C 0 1 N N N N N N -9.567  -11.619 18.421 -5.259 0.722  0.484  C11 G5U 3  
G5U C12 C4  C 0 1 N N N N N N -10.444 -11.003 19.486 -5.478 -0.630 1.168  C12 G5U 4  
G5U C14 C5  C 0 1 N N N N N N -12.316 -11.399 20.988 -6.720 -2.704 1.038  C14 G5U 5  
G5U C15 C6  C 0 1 N N N N N N -12.859 -12.312 22.079 -7.420 -2.381 2.360  C15 G5U 6  
G5U C16 C7  C 0 1 N N N N N N -11.955 -10.030 21.517 -7.654 -3.534 0.156  C16 G5U 7  
G5U C17 C8  C 0 1 N N N N N N -10.379 -12.944 20.903 -5.792 -1.725 -0.971 C17 G5U 8  
G5U C18 C9  C 0 1 N N N N N N -9.302  -13.529 20.004 -5.582 -0.406 -1.718 C18 G5U 9  
G5U C19 C10 C 0 1 Y N N N N N -7.230  -13.879 15.758 -0.942 0.009  -0.412 C19 G5U 10 
G5U C2  C11 C 0 1 N N N N N N -2.134  -11.322 17.891 -0.466 6.342  0.146  C2  G5U 11 
G5U C20 C12 C 0 1 Y N N N N N -8.191  -14.418 14.874 -0.772 -1.379 -0.490 C20 G5U 12 
G5U C21 C13 C 0 1 Y N N N N N -7.854  -14.707 13.584 0.476  -1.916 -0.353 C21 G5U 13 
G5U C23 C14 C 0 1 N N N N N N -10.075 -15.348 13.047 -0.533 -4.049 -0.652 C23 G5U 14 
G5U C24 C15 C 0 1 Y N N N N N -6.523  -14.469 13.118 1.590  -1.094 -0.134 C24 G5U 15 
G5U C26 C16 C 0 1 N N N N N N -5.014  -15.191 11.418 3.917  -0.761 0.221  C26 G5U 16 
G5U C27 C17 C 0 1 N N N N N N -4.739  -14.634 10.042 5.212  -1.566 0.346  C27 G5U 17 
G5U C28 C18 C 0 1 N N N N N N -5.885  -14.821 9.072  6.385  -0.612 0.582  C28 G5U 18 
G5U C3  C19 C 0 1 N N N N N N -2.991  -12.556 17.956 -0.300 4.846  0.060  C3  G5U 19 
G5U C30 C20 C 0 1 N N N N N N -4.635  -13.131 7.763  8.738  -0.532 1.165  C30 G5U 20 
G5U C31 C21 C 0 1 N N N N N N -5.005  -11.783 7.160  9.862  -0.633 0.112  C31 G5U 21 
G5U C32 C22 C 0 1 N N N N N N -6.518  -11.817 7.052  9.554  -1.977 -0.600 C32 G5U 22 
G5U C33 C23 C 0 1 N N N N N N -6.877  -12.735 8.190  8.005  -1.986 -0.595 C33 G5U 23 
G5U C34 C24 C 0 1 Y N N N N N -5.588  -13.943 13.952 1.449  0.274  -0.054 C34 G5U 24 
G5U C35 C25 C 0 1 Y N N N N N -5.919  -13.636 15.288 0.178  0.846  -0.186 C35 G5U 25 
G5U C6  C26 C 0 1 Y N N N N N -5.317  -12.852 17.387 -1.220 2.683  -0.242 C6  G5U 26 
G5U C8  C27 C 0 1 Y N N N N N -7.495  -13.554 17.134 -2.215 0.614  -0.548 C8  G5U 27 
G5U N13 N1  N 0 1 N N N N N N -11.256 -12.025 20.159 -6.376 -1.454 0.348  N13 G5U 28 
G5U N29 N2  N 0 1 N N N N N N -5.914  -13.813 8.022  7.628  -1.385 0.702  N29 G5U 29 
G5U N36 N3  N 0 1 Y N N N N N -4.962  -13.113 16.117 -0.011 2.173  -0.114 N36 G5U 30 
G5U N5  N4  N 0 1 N N N N N N -4.304  -12.315 18.168 -1.373 4.061  -0.163 N5  G5U 31 
G5U N7  N5  N 0 1 Y N N N N N -6.546  -13.027 17.912 -2.296 1.934  -0.462 N7  G5U 32 
G5U N9  N6  N 0 1 N N N N N N -8.756  -13.795 17.565 -3.342 -0.151 -0.764 N9  G5U 33 
G5U O22 O1  O 0 1 N N N N N N -8.707  -15.230 12.659 0.640  -3.264 -0.429 O22 G5U 34 
G5U O25 O2  O 0 1 N N N N N N -6.330  -14.785 11.812 2.822  -1.652 -0.000 O25 G5U 35 
G5U O4  O3  O 0 1 N N N N N N -2.516  -13.677 17.843 0.798  4.349  0.192  O4  G5U 36 
G5U H1  H1  H 0 1 N N N N N N -1.888  -9.568  16.693 1.306  6.617  1.341  H1  G5U 37 
G5U H2  H2  H 0 1 N N N N N N -2.399  -11.033 15.789 1.575  6.747  -0.414 H2  G5U 38 
G5U H3  H3  H 0 1 N N N N N N -3.578  -10.160 16.825 0.776  8.073  0.465  H3  G5U 39 
G5U H4  H4  H 0 1 N N N N N N -10.613 -13.435 18.369 -4.532 1.452  -1.410 H4  G5U 40 
G5U H5  H5  H 0 1 N N N N N N -8.538  -11.246 18.533 -4.580 1.327  1.085  H5  G5U 41 
G5U H6  H6  H 0 1 N N N N N N -9.950  -11.345 17.427 -6.214 1.237  0.383  H6  G5U 42 
G5U H7  H7  H 0 1 N N N N N N -9.807  -10.503 20.230 -4.521 -1.139 1.281  H7  G5U 43 
G5U H8  H8  H 0 1 N N N N N N -11.112 -10.264 19.019 -5.925 -0.473 2.149  H8  G5U 44 
G5U H9  H9  H 0 1 N N N N N N -13.163 -11.232 20.306 -5.811 -3.271 1.238  H9  G5U 45 
G5U H10 H10 H 0 1 N N N N N N -13.636 -11.782 22.648 -7.675 -3.309 2.872  H10 G5U 46 
G5U H11 H11 H 0 1 N N N N N N -13.291 -13.214 21.621 -6.754 -1.790 2.989  H11 G5U 47 
G5U H12 H12 H 0 1 N N N N N N -12.041 -12.601 22.756 -8.329 -1.815 2.160  H12 G5U 48 
G5U H13 H13 H 0 1 N N N N N N -12.788 -9.637  22.118 -7.156 -3.764 -0.786 H13 G5U 49 
G5U H14 H14 H 0 1 N N N N N N -11.054 -10.105 22.144 -7.910 -4.462 0.668  H14 G5U 50 
G5U H15 H15 H 0 1 N N N N N N -11.759 -9.351  20.674 -8.564 -2.967 -0.044 H15 G5U 51 
G5U H16 H16 H 0 1 N N N N N N -10.986 -13.764 21.315 -6.466 -2.363 -1.543 H16 G5U 52 
G5U H17 H17 H 0 1 N N N N N N -9.899  -12.394 21.726 -4.833 -2.229 -0.847 H17 G5U 53 
G5U H18 H18 H 0 1 N N N N N N -9.310  -14.626 20.087 -6.542 0.092  -1.855 H18 G5U 54 
G5U H19 H19 H 0 1 N N N N N N -8.318  -13.145 20.312 -5.133 -0.606 -2.692 H19 G5U 55 
G5U H20 H20 H 0 1 N N N N N N -1.080  -11.619 17.783 -1.145 6.586  0.963  H20 G5U 56 
G5U H21 H21 H 0 1 N N N N N N -2.259  -10.746 18.820 -0.876 6.716  -0.792 H21 G5U 57 
G5U H22 H22 H 0 1 N N N N N N -9.197  -14.602 15.221 -1.624 -2.022 -0.658 H22 G5U 58 
G5U H23 H23 H 0 1 N N N N N N -10.656 -15.780 12.219 -0.262 -5.104 -0.692 H23 G5U 59 
G5U H24 H24 H 0 1 N N N N N N -10.151 -16.002 13.928 -1.240 -3.885 0.161  H24 G5U 60 
G5U H25 H25 H 0 1 N N N N N N -10.473 -14.353 13.293 -0.991 -3.756 -1.597 H25 G5U 61 
G5U H26 H26 H 0 1 N N N N N N -4.955  -16.289 11.393 3.748  -0.199 1.140  H26 G5U 62 
G5U H27 H27 H 0 1 N N N N N N -4.274  -14.800 12.132 3.998  -0.070 -0.618 H27 G5U 63 
G5U H28 H28 H 0 1 N N N N N N -3.852  -15.140 9.633  5.131  -2.257 1.185  H28 G5U 64 
G5U H29 H29 H 0 1 N N N N N N -4.536  -13.557 10.137 5.380  -2.128 -0.573 H29 G5U 65 
G5U H30 H30 H 0 1 N N N N N N -6.830  -14.770 9.633  6.466  0.079  -0.256 H30 G5U 66 
G5U H31 H31 H 0 1 N N N N N N -5.789  -15.812 8.604  6.216  -0.050 1.501  H31 G5U 67 
G5U H32 H32 H 0 1 N N N N N N -4.025  -13.713 7.056  9.101  -0.887 2.129  H32 G5U 68 
G5U H33 H33 H 0 1 N N N N N N -4.077  -12.992 8.701  8.400  0.501  1.252  H33 G5U 69 
G5U H34 H34 H 0 1 N N N N N N -4.547  -11.662 6.167  9.806  0.197  -0.592 H34 G5U 70 
G5U H35 H35 H 0 1 N N N N N N -4.680  -10.962 7.816  10.839 -0.664 0.593  H35 G5U 71 
G5U H36 H36 H 0 1 N N N N N N -6.954  -10.816 7.190  9.941  -1.977 -1.619 H36 G5U 72 
G5U H37 H37 H 0 1 N N N N N N -6.843  -12.229 6.085  9.951  -2.819 -0.033 H37 G5U 73 
G5U H38 H38 H 0 1 N N N N N N -6.752  -12.235 9.162  7.619  -1.385 -1.418 H38 G5U 74 
G5U H39 H39 H 0 1 N N N N N N -7.909  -13.103 8.097  7.631  -3.008 -0.664 H39 G5U 75 
G5U H40 H40 H 0 1 N N N N N N -4.587  -13.759 13.590 2.313  0.900  0.116  H40 G5U 76 
G5U H43 H43 H 0 1 N N N N N N -4.559  -11.718 18.928 -2.251 4.459  -0.268 H43 G5U 77 
G5U H44 H44 H 0 1 N N N N N N -9.307  -13.739 16.732 -3.269 -1.116 -0.825 H44 G5U 78 
# 
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 
G5U C32 C31 SING N N 1  
G5U C32 C33 SING N N 2  
G5U C31 C30 SING N N 3  
G5U C30 N29 SING N N 4  
G5U N29 C33 SING N N 5  
G5U N29 C28 SING N N 6  
G5U C28 C27 SING N N 7  
G5U C27 C26 SING N N 8  
G5U C26 O25 SING N N 9  
G5U O25 C24 SING N N 10 
G5U O22 C23 SING N N 11 
G5U O22 C21 SING N N 12 
G5U C24 C21 SING Y N 13 
G5U C24 C34 DOUB Y N 14 
G5U C21 C20 DOUB Y N 15 
G5U C34 C35 SING Y N 16 
G5U C20 C19 SING Y N 17 
G5U C35 C19 SING Y N 18 
G5U C35 N36 DOUB Y N 19 
G5U C19 C8  DOUB Y N 20 
G5U N36 C6  SING Y N 21 
G5U C1  C2  SING N N 22 
G5U C8  N9  SING N N 23 
G5U C8  N7  SING Y N 24 
G5U C6  N7  DOUB Y N 25 
G5U C6  N5  SING N N 26 
G5U N9  C10 SING N N 27 
G5U O4  C3  DOUB N N 28 
G5U C2  C3  SING N N 29 
G5U C3  N5  SING N N 30 
G5U C11 C10 SING N N 31 
G5U C11 C12 SING N N 32 
G5U C10 C18 SING N N 33 
G5U C12 N13 SING N N 34 
G5U C18 C17 SING N N 35 
G5U N13 C17 SING N N 36 
G5U N13 C14 SING N N 37 
G5U C14 C16 SING N N 38 
G5U C14 C15 SING N N 39 
G5U C1  H1  SING N N 40 
G5U C1  H2  SING N N 41 
G5U C1  H3  SING N N 42 
G5U C10 H4  SING N N 43 
G5U C11 H5  SING N N 44 
G5U C11 H6  SING N N 45 
G5U C12 H7  SING N N 46 
G5U C12 H8  SING N N 47 
G5U C14 H9  SING N N 48 
G5U C15 H10 SING N N 49 
G5U C15 H11 SING N N 50 
G5U C15 H12 SING N N 51 
G5U C16 H13 SING N N 52 
G5U C16 H14 SING N N 53 
G5U C16 H15 SING N N 54 
G5U C17 H16 SING N N 55 
G5U C17 H17 SING N N 56 
G5U C18 H18 SING N N 57 
G5U C18 H19 SING N N 58 
G5U C2  H20 SING N N 59 
G5U C2  H21 SING N N 60 
G5U C20 H22 SING N N 61 
G5U C23 H23 SING N N 62 
G5U C23 H24 SING N N 63 
G5U C23 H25 SING N N 64 
G5U C26 H26 SING N N 65 
G5U C26 H27 SING N N 66 
G5U C27 H28 SING N N 67 
G5U C27 H29 SING N N 68 
G5U C28 H30 SING N N 69 
G5U C28 H31 SING N N 70 
G5U C30 H32 SING N N 71 
G5U C30 H33 SING N N 72 
G5U C31 H34 SING N N 73 
G5U C31 H35 SING N N 74 
G5U C32 H36 SING N N 75 
G5U C32 H37 SING N N 76 
G5U C33 H38 SING N N 77 
G5U C33 H39 SING N N 78 
G5U C34 H40 SING N N 79 
G5U N5  H43 SING N N 80 
G5U N9  H44 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 
G5U SMILES           ACDLabs              12.01 "CC(C)N1CCC(Nc2nc(NC(=O)CC)nc3cc(OCCCN4CCCC4)c(OC)cc32)CC1"                                                                                                                    
G5U InChI            InChI                1.03  "InChI=1S/C27H42N6O3/c1-5-25(34)30-27-29-22-18-24(36-16-8-13-32-11-6-7-12-32)23(35-4)17-21(22)26(31-27)28-20-9-14-33(15-10-20)19(2)3/h17-20H,5-16H2,1-4H3,(H2,28,29,30,31,34)" 
G5U InChIKey         InChI                1.03  GCPRIPZOIVSIDT-UHFFFAOYSA-N                                                                                                                                                    
G5U SMILES_CANONICAL CACTVS               3.385 "CCC(=O)Nc1nc(NC2CCN(CC2)C(C)C)c3cc(OC)c(OCCCN4CCCC4)cc3n1"                                                                                                                    
G5U SMILES           CACTVS               3.385 "CCC(=O)Nc1nc(NC2CCN(CC2)C(C)C)c3cc(OC)c(OCCCN4CCCC4)cc3n1"                                                                                                                    
G5U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1nc2cc(c(cc2c(n1)NC3CCN(CC3)C(C)C)OC)OCCCN4CCCC4"                                                                                                                    
G5U SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)Nc1nc2cc(c(cc2c(n1)NC3CCN(CC3)C(C)C)OC)OCCCN4CCCC4"                                                                                                                    
# 
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 
G5U "SYSTEMATIC NAME" ACDLabs              12.01 "N-(6-methoxy-4-{[1-(propan-2-yl)piperidin-4-yl]amino}-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-2-yl)propanamide" 
G5U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[6-methoxy-4-[(1-propan-2-ylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]propanamide"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
G5U "Create component" 2021-12-16 RCSB 
G5U "Initial release"  2022-07-06 RCSB 
G5U "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            G5U 
_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               C1 
_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      ? 
# 
