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 ? #