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 2019-04-26 _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 # # 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.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 -5.581 -1.055 35.834 2.242 0.509 -0.117 C4 E1J 1 E1J C5 C2 C 0 1 Y 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 -5.306 -2.342 37.857 -0.176 0.250 -0.117 C6 E1J 3 E1J N1 N1 N 0 1 Y 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 -5.651 4.885 34.111 7.452 -2.738 -0.923 N2 E1J 5 E1J N3 N3 N 0 1 Y 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 -4.824 3.976 33.303 7.324 -1.834 0.228 C1 E1J 7 E1J C2 C5 C 0 1 Y 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 -9.013 -1.091 45.243 -9.762 -1.691 -0.001 CAA E1J 9 E1J CAB C7 C 0 1 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 -8.204 -1.601 42.945 -7.436 -1.001 -0.058 CAC E1J 11 E1J CAF C9 C 0 1 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 -6.351 -3.873 40.623 -3.718 -0.972 -0.010 CAG E1J 13 E1J CAH C11 C 0 1 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 -5.470 0.116 35.106 3.525 -0.046 -0.034 CAO E1J 15 E1J CAP C13 C 0 1 Y 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 -5.149 2.541 33.679 6.016 -1.048 0.117 CAR E1J 17 E1J CAS C15 C 0 1 Y 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 -3.263 2.192 38.837 1.522 -4.370 0.482 CAU E1J 19 E1J CAV C17 C 0 1 Y 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 -7.190 -4.280 33.872 1.987 4.359 -0.615 CAY E1J 21 E1J CAZ C19 C 0 1 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 -7.463 -6.502 34.827 0.497 5.695 0.749 CBA E1J 23 E1J CBB C21 C 0 1 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 -7.749 -2.683 42.304 -6.135 -1.346 0.005 NAE E1J 25 E1J NAI N5 N 0 1 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 -6.838 -4.375 35.283 0.677 3.684 -0.546 NAX E1J 27 E1J OAD O1 O 0 1 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 -4.810 2.404 35.047 4.910 -1.947 0.217 OAQ E1J 29 E1J OAT O3 O 0 1 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 -5.441 5.832 33.868 7.393 -2.228 -1.791 H1 E1J 31 E1J H2 H2 H 0 1 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 -3.760 4.176 33.497 7.320 -2.417 1.149 H4 E1J 33 E1J H5 H5 H 0 1 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 -8.095 -0.531 45.342 -10.040 -0.657 -0.138 H6 E1J 35 E1J H7 H7 H 0 1 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 -10.216 -2.387 43.776 -8.200 -3.067 0.196 H9 E1J 37 E1J H11 H11 H 0 1 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 -6.662 -1.767 40.801 -5.191 0.184 -1.075 H12 E1J 39 E1J H13 H13 H 0 1 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 -6.290 -4.753 41.280 -3.601 -1.701 -0.812 H14 E1J 41 E1J H15 H15 H 0 1 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 -4.207 -3.899 40.498 -2.753 0.829 0.671 H16 E1J 43 E1J H17 H17 H 0 1 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 -6.220 2.341 33.530 5.963 -0.315 0.922 H18 E1J 45 E1J H19 H19 H 0 1 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 -2.902 3.184 39.145 1.795 -5.417 0.615 H20 E1J 47 E1J H21 H21 H 0 1 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 -2.407 1.512 38.715 0.942 -4.259 -0.435 H22 E1J 49 E1J H23 H23 H 0 1 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 -6.300 -4.124 33.245 2.112 4.826 -1.592 H24 E1J 51 E1J H25 H25 H 0 1 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 -8.905 -5.553 33.528 2.491 5.059 1.388 H26 E1J 53 E1J H27 H27 H 0 1 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 -8.285 -7.200 35.044 0.332 6.057 1.764 H28 E1J 55 E1J H29 H29 H 0 1 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 -8.182 -5.395 36.572 0.024 3.691 1.471 H30 E1J 57 E1J H31 H31 H 0 1 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 -8.238 -3.550 42.404 -5.886 -2.276 0.127 H32 E1J 59 E1J H33 H33 H 0 1 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 ##