data_E1J
# 
_chem_comp.id                                    E1J 
_chem_comp.name                                  "N-(3-{[7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)prop-2-enamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H30 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-11-22 
_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                        414.501 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E1J 
_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        6BOZ 
_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 
E1J C4  C1  C 0 1 Y N N N N N -5.581  -1.055 35.834 2.242   0.509  -0.117 C4  E1J 1  
E1J C5  C2  C 0 1 Y N N N N N -5.154  -1.134 37.167 1.109   -0.337 -0.024 C5  E1J 2  
E1J C6  C3  C 0 1 Y N N N N N -5.306  -2.342 37.857 -0.176  0.250  -0.117 C6  E1J 3  
E1J N1  N1  N 0 1 Y N N N N N -5.846  -3.405 37.226 -0.258  1.562  -0.286 N1  E1J 4  
E1J N2  N2  N 0 1 N N N N N N -5.651  4.885  34.111 7.452   -2.738 -0.923 N2  E1J 5  
E1J N3  N3  N 0 1 Y N N N N N -6.111  -2.143 35.246 2.052   1.827  -0.289 N3  E1J 6  
E1J C1  C4  C 0 1 N N N N N N -4.824  3.976  33.303 7.324   -1.834 0.228  C1  E1J 7  
E1J C2  C5  C 0 1 Y N N N N N -6.228  -3.303 35.929 0.831   2.320  -0.369 C2  E1J 8  
E1J CAA C6  C 0 1 N N N N N N -9.013  -1.091 45.243 -9.762  -1.691 -0.001 CAA E1J 9  
E1J CAB C7  C 0 1 N N N N N N -9.323  -1.807 43.957 -8.478  -2.033 0.060  CAB E1J 10 
E1J CAC C8  C 0 1 N N N N N N -8.204  -1.601 42.945 -7.436  -1.001 -0.058 CAC E1J 11 
E1J CAF C9  C 0 1 N N N N N N -6.572  -2.633 41.473 -5.098  -0.319 -0.112 CAF E1J 12 
E1J CAG C10 C 0 1 N N N N N N -6.351  -3.873 40.623 -3.718  -0.972 -0.010 CAG E1J 13 
E1J CAH C11 C 0 1 N N N N N N -5.059  -3.764 39.815 -2.635  0.101  -0.132 CAH E1J 14 
E1J CAO C12 C 0 1 Y N N N N N -5.470  0.116  35.106 3.525   -0.046 -0.034 CAO E1J 15 
E1J CAP C13 C 0 1 Y N N N N N -4.920  1.222  35.722 3.667   -1.406 0.137  CAP E1J 16 
E1J CAR C14 C 0 1 N N N N N N -5.149  2.541  33.679 6.016   -1.048 0.117  CAR E1J 17 
E1J CAS C15 C 0 1 Y N N N N N -4.495  1.173  37.039 2.541   -2.237 0.228  CAS E1J 18 
E1J CAU C16 C 0 1 N N N N N N -3.263  2.192  38.837 1.522   -4.370 0.482  CAU E1J 19 
E1J CAV C17 C 0 1 Y N N N N N -4.597  -0.010 37.782 1.281   -1.715 0.155  CAV E1J 20 
E1J CAY C18 C 0 1 N N N N N N -7.190  -4.280 33.872 1.987   4.359  -0.615 CAY E1J 21 
E1J CAZ C19 C 0 1 N N N N N N -7.813  -5.645 33.624 2.004   5.437  0.489  CAZ E1J 22 
E1J CBA C20 C 0 1 N N N N N N -7.463  -6.502 34.827 0.497   5.695  0.749  CBA E1J 23 
E1J CBB C21 C 0 1 N N N N N N -7.253  -5.561 36.007 -0.101  4.278  0.562  CBB E1J 24 
E1J NAE N4  N 0 1 N N N N N N -7.749  -2.683 42.304 -6.135  -1.346 0.005  NAE E1J 25 
E1J NAI N5  N 0 1 N N N N N N -4.911  -2.481 39.137 -1.314  -0.525 -0.034 NAI E1J 26 
E1J NAX N6  N 0 1 N N N N N N -6.838  -4.375 35.283 0.677   3.684  -0.546 NAX E1J 27 
E1J OAD O1  O 0 1 N N N N N N -7.736  -0.478 42.726 -7.749  0.164  -0.211 OAD E1J 28 
E1J OAQ O2  O 0 1 N N N N N N -4.810  2.404  35.047 4.910   -1.947 0.217  OAQ E1J 29 
E1J OAT O3  O 0 1 N N N N N N -3.963  2.304  37.597 2.707   -3.576 0.396  OAT E1J 30 
E1J H1  H1  H 0 1 N N N N N N -5.441  5.832  33.868 7.393   -2.228 -1.791 H1  E1J 31 
E1J H2  H2  H 0 1 N N N N N N -6.618  4.702  33.934 8.308   -3.269 -0.873 H2  E1J 32 
E1J H4  H4  H 0 1 N N N N N N -3.760  4.176  33.497 7.320   -2.417 1.149  H4  E1J 33 
E1J H5  H5  H 0 1 N N N N N N -5.038  4.134  32.236 8.165   -1.141 0.241  H5  E1J 34 
E1J H6  H6  H 0 1 N N N N N N -8.095  -0.531 45.342 -10.040 -0.657 -0.138 H6  E1J 35 
E1J H7  H7  H 0 1 N N N N N N -9.709  -1.137 46.068 -10.527 -2.449 0.085  H7  E1J 36 
E1J H9  H9  H 0 1 N N N N N N -10.216 -2.387 43.776 -8.200  -3.067 0.196  H9  E1J 37 
E1J H11 H11 H 0 1 N N N N N N -5.696  -2.502 42.125 -5.215  0.410  0.690  H11 E1J 38 
E1J H12 H12 H 0 1 N N N N N N -6.662  -1.767 40.801 -5.191  0.184  -1.075 H12 E1J 39 
E1J H13 H13 H 0 1 N N N N N N -7.198  -3.990 39.931 -3.625  -1.475 0.953  H13 E1J 40 
E1J H14 H14 H 0 1 N N N N N N -6.290  -4.753 41.280 -3.601  -1.701 -0.812 H14 E1J 41 
E1J H15 H15 H 0 1 N N N N N N -5.052  -4.562 39.058 -2.728  0.603  -1.095 H15 E1J 42 
E1J H16 H16 H 0 1 N N N N N N -4.207  -3.899 40.498 -2.753  0.829  0.671  H16 E1J 43 
E1J H17 H17 H 0 1 N N N N N N -5.806  0.164  34.081 4.397   0.587  -0.104 H17 E1J 44 
E1J H18 H18 H 0 1 N N N N N N -6.220  2.341  33.530 5.963   -0.315 0.922  H18 E1J 45 
E1J H19 H19 H 0 1 N N N N N N -4.557  1.843  33.068 5.982   -0.535 -0.845 H19 E1J 46 
E1J H20 H20 H 0 1 N N N N N N -2.902  3.184  39.145 1.795   -5.417 0.615  H20 E1J 47 
E1J H21 H21 H 0 1 N N N N N N -3.941  1.794  39.606 0.924   -4.040 1.332  H21 E1J 48 
E1J H22 H22 H 0 1 N N N N N N -2.407  1.512  38.715 0.942   -4.259 -0.435 H22 E1J 49 
E1J H23 H23 H 0 1 N N N N N N -4.254  -0.052 38.805 0.421   -2.365 0.226  H23 E1J 50 
E1J H24 H24 H 0 1 N N N N N N -6.300  -4.124 33.245 2.112   4.826  -1.592 H24 E1J 51 
E1J H25 H25 H 0 1 N N N N N N -7.912  -3.470 33.691 2.785   3.637  -0.445 H25 E1J 52 
E1J H26 H26 H 0 1 N N N N N N -8.905  -5.553 33.528 2.491   5.059  1.388  H26 E1J 53 
E1J H27 H27 H 0 1 N N N N N N -7.400  -6.090 32.707 2.496   6.343  0.135  H27 E1J 54 
E1J H28 H28 H 0 1 N N N N N N -8.285  -7.200 35.044 0.332   6.057  1.764  H28 E1J 55 
E1J H29 H29 H 0 1 N N N N N N -6.542  -7.070 34.630 0.088   6.391  0.017  H29 E1J 56 
E1J H30 H30 H 0 1 N N N N N N -8.182  -5.395 36.572 0.024   3.691  1.471  H30 E1J 57 
E1J H31 H31 H 0 1 N N N N N N -6.469  -5.923 36.688 -1.155  4.344  0.295  H31 E1J 58 
E1J H32 H32 H 0 1 N N N N N N -8.238  -3.550 42.404 -5.886  -2.276 0.127  H32 E1J 59 
E1J H33 H33 H 0 1 N N N N N N -3.938  -2.251 39.165 -1.240  -1.484 0.090  H33 E1J 60 
# 
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 
E1J C1  CAR SING N N 1  
E1J C1  N2  SING N N 2  
E1J CAZ CAY SING N N 3  
E1J CAZ CBA SING N N 4  
E1J CAR OAQ SING N N 5  
E1J CAY NAX SING N N 6  
E1J CBA CBB SING N N 7  
E1J OAQ CAP SING N N 8  
E1J CAO CAP DOUB Y N 9  
E1J CAO C4  SING Y N 10 
E1J N3  C4  DOUB Y N 11 
E1J N3  C2  SING Y N 12 
E1J NAX C2  SING N N 13 
E1J NAX CBB SING N N 14 
E1J CAP CAS SING Y N 15 
E1J C4  C5  SING Y N 16 
E1J C2  N1  DOUB Y N 17 
E1J CAS OAT SING N N 18 
E1J CAS CAV DOUB Y N 19 
E1J C5  CAV SING Y N 20 
E1J C5  C6  DOUB Y N 21 
E1J N1  C6  SING Y N 22 
E1J OAT CAU SING N N 23 
E1J C6  NAI SING N N 24 
E1J NAI CAH SING N N 25 
E1J CAH CAG SING N N 26 
E1J CAG CAF SING N N 27 
E1J CAF NAE SING N N 28 
E1J NAE CAC SING N N 29 
E1J OAD CAC DOUB N N 30 
E1J CAC CAB SING N N 31 
E1J CAB CAA DOUB N N 32 
E1J N2  H1  SING N N 33 
E1J N2  H2  SING N N 34 
E1J C1  H4  SING N N 35 
E1J C1  H5  SING N N 36 
E1J CAA H6  SING N N 37 
E1J CAA H7  SING N N 38 
E1J CAB H9  SING N N 39 
E1J CAF H11 SING N N 40 
E1J CAF H12 SING N N 41 
E1J CAG H13 SING N N 42 
E1J CAG H14 SING N N 43 
E1J CAH H15 SING N N 44 
E1J CAH H16 SING N N 45 
E1J CAO H17 SING N N 46 
E1J CAR H18 SING N N 47 
E1J CAR H19 SING N N 48 
E1J CAU H20 SING N N 49 
E1J CAU H21 SING N N 50 
E1J CAU H22 SING N N 51 
E1J CAV H23 SING N N 52 
E1J CAY H24 SING N N 53 
E1J CAY H25 SING N N 54 
E1J CAZ H26 SING N N 55 
E1J CAZ H27 SING N N 56 
E1J CBA H28 SING N N 57 
E1J CBA H29 SING N N 58 
E1J CBB H30 SING N N 59 
E1J CBB H31 SING N N 60 
E1J NAE H32 SING N N 61 
E1J NAI H33 SING N N 62 
# 
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 
E1J SMILES           ACDLabs              12.01 "c21c(cc(c(c1)OCCN)OC)c(NCCCNC([C@H]=C)=O)nc(n2)N3CCCC3"                                                                                                         
E1J InChI            InChI                1.03  "InChI=1S/C21H30N6O3/c1-3-19(28)23-8-6-9-24-20-15-13-17(29-2)18(30-12-7-22)14-16(15)25-21(26-20)27-10-4-5-11-27/h3,13-14H,1,4-12,22H2,2H3,(H,23,28)(H,24,25,26)" 
E1J InChIKey         InChI                1.03  WNUZMICKSFVTAC-UHFFFAOYSA-N                                                                                                                                      
E1J SMILES_CANONICAL CACTVS               3.385 "COc1cc2c(NCCCNC(=O)C=C)nc(nc2cc1OCCN)N3CCCC3"                                                                                                                   
E1J SMILES           CACTVS               3.385 "COc1cc2c(NCCCNC(=O)C=C)nc(nc2cc1OCCN)N3CCCC3"                                                                                                                   
E1J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc2c(cc1OCCN)nc(nc2NCCCNC(=O)C=C)N3CCCC3"                                                                                                                   
E1J SMILES           "OpenEye OEToolkits" 2.0.6 "COc1cc2c(cc1OCCN)nc(nc2NCCCNC(=O)C=C)N3CCCC3"                                                                                                                   
# 
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 
E1J "SYSTEMATIC NAME" ACDLabs              12.01 "N-(3-{[7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)prop-2-enamide"    
E1J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-[[7-(2-azanylethoxy)-6-methoxy-2-pyrrolidin-1-yl-quinazolin-4-yl]amino]propyl]prop-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 
E1J "Create component" 2017-11-22 RCSB 
E1J "Initial release"  2019-05-01 RCSB 
E1J "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            E1J 
_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               CAA 
_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      ? 
# 
