data_A1A2V
# 
_chem_comp.id                                    A1A2V 
_chem_comp.name                                  "4-methyl Erlotinib" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H25 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N-(3-ethynyl-4-methylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-19 
_chem_comp.pdbx_modified_date                    2025-10-24 
_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                        407.462 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A2V 
_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        9D5G 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1A2V C10  C1  C 0 1 N N N N N N -10.986 3.507 8.882  -3.176 3.762  -0.747 C10  A1A2V 1  
A1A2V C13  C2  C 0 1 Y N N N N N -7.823  5.633 10.863 -0.637 0.512  0.060  C13  A1A2V 2  
A1A2V C15  C3  C 0 1 Y N N N N N -6.832  7.817 11.114 -0.404 -1.863 0.561  C15  A1A2V 3  
A1A2V C17  C4  C 0 1 Y N N N N N -6.387  6.192 12.785 1.590  -0.485 0.389  C17  A1A2V 4  
A1A2V C20  C5  C 0 1 Y N N N N N -6.727  5.211 15.717 4.331  -0.253 -0.450 C20  A1A2V 5  
A1A2V C21  C6  C 0 1 Y N N N N N -6.657  4.711 17.010 5.722  -0.183 -0.512 C21  A1A2V 6  
A1A2V C22  C7  C 0 1 N N N N N N -6.914  5.672 18.175 6.470  -1.255 -1.096 C22  A1A2V 7  
A1A2V C24  C8  C 0 1 Y N N N N N -6.371  3.364 17.216 6.383  0.936  -0.003 C24  A1A2V 8  
A1A2V C26  C9  C 0 1 Y N N N N N -6.155  2.535 16.132 5.660  1.969  0.559  C26  A1A2V 9  
A1A2V C01  C10 C 0 1 N N N N N N -8.518  8.065 3.610  -7.788 -1.879 -1.195 C01  A1A2V 10 
A1A2V C03  C11 C 0 1 N N N N N N -8.796  8.727 5.851  -5.991 -2.280 0.339  C03  A1A2V 11 
A1A2V C04  C12 C 0 1 N N N N N N -8.104  8.619 7.217  -4.464 -2.330 0.433  C04  A1A2V 12 
A1A2V C06  C13 C 0 1 Y N N N N N -8.233  7.313 9.205  -2.578 -0.897 0.243  C06  A1A2V 13 
A1A2V C07  C14 C 0 1 Y N N N N N -8.433  6.029 9.672  -1.993 0.356  0.017  C07  A1A2V 14 
A1A2V C09  C15 C 0 1 N N N N N N -9.947  4.231 9.734  -2.130 2.681  -0.467 C09  A1A2V 15 
A1A2V C12  C16 C 0 1 N N N N N N -12.885 3.885 7.571  -4.996 4.951  0.262  C12  A1A2V 16 
A1A2V C14  C17 C 0 1 Y N N N N N -7.452  8.224 9.892  -1.796 -2.000 0.511  C14  A1A2V 17 
A1A2V C16  C18 C 0 1 Y N N N N N -7.015  6.554 11.574 0.180  -0.592 0.332  C16  A1A2V 18 
A1A2V C19  C19 C 0 1 Y N N N N N -6.505  4.375 14.634 3.613  0.789  0.116  C19  A1A2V 19 
A1A2V C23  C20 C 0 1 N N N N N N -7.114  6.453 19.065 7.084  -2.134 -1.575 C23  A1A2V 20 
A1A2V C25  C21 C 0 1 N N N N N N -6.279  2.772 18.623 7.886  1.017  -0.068 C25  A1A2V 21 
A1A2V C27  C22 C 0 1 Y N N N N N -6.223  3.035 14.845 4.281  1.899  0.620  C27  A1A2V 22 
A1A2V C29  C23 C 0 1 Y N N N N N -5.456  8.331 12.967 1.703  -2.746 0.861  C29  A1A2V 23 
A1A2V N18  N1  N 0 1 N N N N N N -6.589  4.830 13.255 2.218  0.726  0.175  N18  A1A2V 24 
A1A2V N28  N2  N 0 1 Y N N N N N -5.625  7.070 13.445 2.292  -1.579 0.654  N28  A1A2V 25 
A1A2V N30  N3  N 0 1 Y N N N N N -6.063  8.699 11.813 0.401  -2.905 0.818  N30  A1A2V 26 
A1A2V O02  O1  O 0 1 N N N N N N -8.109  7.911 4.946  -6.375 -1.952 -0.998 O02  A1A2V 27 
A1A2V O05  O2  O 0 1 N N N N N N -8.835  7.736 8.014  -3.929 -1.027 0.195  O05  A1A2V 28 
A1A2V O08  O3  O 0 1 N N N N N N -9.236  5.142 8.939  -2.785 1.430  -0.247 O08  A1A2V 29 
A1A2V O11  O4  O 0 1 N N N N N N -11.804 4.464 8.259  -3.982 3.957  0.417  O11  A1A2V 30 
A1A2V H102 H1  H 0 0 N N N N N N -10.479 2.899 8.118  -2.675 4.695  -1.002 H102 A1A2V 31 
A1A2V H101 H2  H 0 0 N N N N N N -11.600 2.855 9.521  -3.808 3.450  -1.578 H101 A1A2V 32 
A1A2V H131 H3  H 0 0 N N N N N N -7.966  4.631 11.240 -0.196 1.482  -0.119 H131 A1A2V 33 
A1A2V H201 H4  H 0 0 N N N N N N -6.955  6.254 15.554 3.814  -1.115 -0.846 H201 A1A2V 34 
A1A2V H261 H5  H 0 0 N N N N N N -5.932  1.490 16.291 6.173  2.833  0.953  H261 A1A2V 35 
A1A2V H011 H6  H 0 0 N N N N N N -7.932  7.392 2.967  -7.997 -1.625 -2.234 H011 A1A2V 36 
A1A2V H012 H7  H 0 0 N N N N N N -9.586  7.818 3.523  -8.238 -2.843 -0.958 H012 A1A2V 37 
A1A2V H013 H8  H 0 0 N N N N N N -8.356  9.106 3.295  -8.207 -1.112 -0.543 H013 A1A2V 38 
A1A2V H032 H9  H 0 0 N N N N N N -8.772  9.770 5.503  -6.404 -3.252 0.608  H032 A1A2V 39 
A1A2V H031 H10 H 0 0 N N N N N N -9.840  8.392 5.935  -6.372 -1.522 1.023  H031 A1A2V 40 
A1A2V H042 H11 H 0 0 N N N N N N -7.080  8.240 7.085  -4.173 -2.667 1.428  H042 A1A2V 41 
A1A2V H041 H12 H 0 0 N N N N N N -8.070  9.609 7.695  -4.077 -3.024 -0.313 H041 A1A2V 42 
A1A2V H092 H13 H 0 0 N N N N N N -9.249  3.497 10.162 -1.460 2.594  -1.322 H092 A1A2V 43 
A1A2V H091 H14 H 0 0 N N N N N N -10.453 4.772 10.547 -1.556 2.951  0.419  H091 A1A2V 44 
A1A2V H122 H15 H 0 0 N N N N N N -13.490 4.677 7.104  -5.564 5.040  1.188  H122 A1A2V 45 
A1A2V H123 H16 H 0 0 N N N N N N -12.504 3.208 6.792  -4.533 5.910  0.027  H123 A1A2V 46 
A1A2V H121 H17 H 0 0 N N N N N N -13.508 3.317 8.278  -5.666 4.664  -0.549 H121 A1A2V 47 
A1A2V H141 H18 H 0 0 N N N N N N -7.313  9.225 9.512  -2.254 -2.963 0.681  H141 A1A2V 48 
A1A2V H231 H19 H 0 0 N N N N N N -7.291  7.142 19.851 7.632  -2.921 -2.003 H231 A1A2V 49 
A1A2V H253 H20 H 0 0 N N N N N N -7.269  2.407 18.933 8.185  1.492  -1.002 H253 A1A2V 50 
A1A2V H251 H21 H 0 0 N N N N N N -5.564  1.936 18.623 8.255  1.605  0.773  H251 A1A2V 51 
A1A2V H252 H22 H 0 0 N N N N N N -5.937  3.547 19.325 8.307  0.012  -0.020 H252 A1A2V 52 
A1A2V H271 H23 H 0 0 N N N N N N -6.056  2.380 14.003 3.720  2.710  1.062  H271 A1A2V 53 
A1A2V H291 H24 H 0 0 N N N N N N -4.840  9.037 13.505 2.321  -3.605 1.073  H291 A1A2V 54 
A1A2V H181 H25 H 0 0 N N N N N N -6.806  4.141 12.564 1.691  1.533  0.066  H181 A1A2V 55 
# 
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 
A1A2V O02 C01  SING N N 1  
A1A2V C03 O02  SING N N 2  
A1A2V C04 C03  SING N N 3  
A1A2V O05 C04  SING N N 4  
A1A2V C06 O05  SING N N 5  
A1A2V C09 O08  SING N N 6  
A1A2V C10 C09  SING N N 7  
A1A2V O11 C10  SING N N 8  
A1A2V C12 O11  SING N N 9  
A1A2V O08 C07  SING N N 10 
A1A2V C13 C07  SING Y N 11 
A1A2V C07 C06  DOUB Y N 12 
A1A2V C14 C06  SING Y N 13 
A1A2V C15 C14  DOUB Y N 14 
A1A2V C16 C15  SING Y N 15 
A1A2V C17 C16  SING Y N 16 
A1A2V C19 N18  SING N N 17 
A1A2V C20 C19  DOUB Y N 18 
A1A2V C21 C20  SING Y N 19 
A1A2V C23 C22  TRIP N N 20 
A1A2V C22 C21  SING N N 21 
A1A2V C24 C21  DOUB Y N 22 
A1A2V C25 C24  SING N N 23 
A1A2V C26 C24  SING Y N 24 
A1A2V C27 C26  DOUB Y N 25 
A1A2V N18 C17  SING N N 26 
A1A2V N28 C17  DOUB Y N 27 
A1A2V C29 N28  SING Y N 28 
A1A2V N30 C29  DOUB Y N 29 
A1A2V C13 C16  DOUB Y N 30 
A1A2V C15 N30  SING Y N 31 
A1A2V C19 C27  SING Y N 32 
A1A2V C10 H102 SING N N 33 
A1A2V C10 H101 SING N N 34 
A1A2V C13 H131 SING N N 35 
A1A2V C20 H201 SING N N 36 
A1A2V C26 H261 SING N N 37 
A1A2V C01 H011 SING N N 38 
A1A2V C01 H012 SING N N 39 
A1A2V C01 H013 SING N N 40 
A1A2V C03 H032 SING N N 41 
A1A2V C03 H031 SING N N 42 
A1A2V C04 H042 SING N N 43 
A1A2V C04 H041 SING N N 44 
A1A2V C09 H092 SING N N 45 
A1A2V C09 H091 SING N N 46 
A1A2V C12 H122 SING N N 47 
A1A2V C12 H123 SING N N 48 
A1A2V C12 H121 SING N N 49 
A1A2V C14 H141 SING N N 50 
A1A2V C23 H231 SING N N 51 
A1A2V C25 H253 SING N N 52 
A1A2V C25 H251 SING N N 53 
A1A2V C25 H252 SING N N 54 
A1A2V C27 H271 SING N N 55 
A1A2V C29 H291 SING N N 56 
A1A2V N18 H181 SING N N 57 
# 
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 
A1A2V SMILES           ACDLabs              12.01 "C#Cc1cc(ccc1C)Nc1ncnc2cc(OCCOC)c(cc21)OCCOC"                                                                                                            
A1A2V InChI            InChI                1.06  "InChI=1S/C23H25N3O4/c1-5-17-12-18(7-6-16(17)2)26-23-19-13-21(29-10-8-27-3)22(30-11-9-28-4)14-20(19)24-15-25-23/h1,6-7,12-15H,8-11H2,2-4H3,(H,24,25,26)" 
A1A2V InChIKey         InChI                1.06  PENVNSXCNXIPIF-UHFFFAOYSA-N                                                                                                                              
A1A2V SMILES_CANONICAL CACTVS               3.385 "COCCOc1cc2ncnc(Nc3ccc(C)c(c3)C#C)c2cc1OCCOC"                                                                                                            
A1A2V SMILES           CACTVS               3.385 "COCCOc1cc2ncnc(Nc3ccc(C)c(c3)C#C)c2cc1OCCOC"                                                                                                            
A1A2V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C#C)Nc2c3cc(c(cc3ncn2)OCCOC)OCCOC"                                                                                                            
A1A2V SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C#C)Nc2c3cc(c(cc3ncn2)OCCOC)OCCOC"                                                                                                            
# 
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 
A1A2V "SYSTEMATIC NAME" ACDLabs              12.01 "N-(3-ethynyl-4-methylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine"     
A1A2V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(3-ethynyl-4-methyl-phenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A2V "Create component" 2024-08-19 RCSB 
A1A2V "Initial release"  2025-10-29 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1A2V 
_pdbx_chem_comp_synonyms.name         "N-(3-ethynyl-4-methylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
