data_2QT # _chem_comp.id 2QT _chem_comp.name "N-[3-(4-aminoquinazolin-6-yl)-5-fluorophenyl]-2-(pyrrolidin-1-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 F N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-09 _chem_comp.pdbx_modified_date 2014-04-18 _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 365.404 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2QT _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 4OBQ _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 2QT C1 C1 C 0 1 Y N N -17.227 -5.505 27.759 -2.593 -1.707 0.280 C1 2QT 1 2QT C2 C2 C 0 1 Y N N -16.336 -4.511 28.057 -3.819 -2.293 0.204 C2 2QT 2 2QT C3 C3 C 0 1 Y N N -15.546 -4.579 29.226 -4.960 -1.504 0.004 C3 2QT 3 2QT C4 C4 C 0 1 Y N N -15.674 -5.717 30.062 -4.827 -0.098 -0.118 C4 2QT 4 2QT C5 C5 C 0 1 Y N N -16.639 -6.682 29.740 -3.561 0.488 -0.038 C5 2QT 5 2QT C6 C6 C 0 1 Y N N -17.430 -6.588 28.619 -2.451 -0.316 0.160 C6 2QT 6 2QT C7 C7 C 0 1 Y N N -18.442 -7.632 28.336 -1.103 0.296 0.247 C7 2QT 7 2QT C8 C8 C 0 1 Y N N -19.031 -7.759 27.071 0.018 -0.507 0.441 C8 2QT 8 2QT C9 C9 C 0 1 Y N N -20.012 -8.721 26.835 1.276 0.070 0.521 C9 2QT 9 2QT C10 C10 C 0 1 Y N N -20.425 -9.564 27.865 1.416 1.448 0.408 C10 2QT 10 2QT C11 C11 C 0 1 Y N N -19.865 -9.386 29.104 0.303 2.247 0.215 C11 2QT 11 2QT C12 C12 C 0 1 Y N N -18.884 -8.464 29.366 -0.955 1.677 0.129 C12 2QT 12 2QT N14 N14 N 0 1 N N N -20.627 -8.823 25.563 2.404 -0.735 0.716 N14 2QT 13 2QT C15 C15 C 0 1 N N N -21.951 -8.854 25.291 3.574 -0.408 0.132 C15 2QT 14 2QT O16 O16 O 0 1 N N N -22.834 -8.648 26.123 3.671 0.627 -0.493 O16 2QT 15 2QT C17 C17 C 0 1 N N N -22.291 -9.197 23.853 4.761 -1.328 0.256 C17 2QT 16 2QT N18 N18 N 0 1 N N N -23.540 -9.946 23.739 5.905 -0.751 -0.462 N18 2QT 17 2QT C19 C19 C 0 1 N N N -23.594 -11.063 22.793 7.011 -1.727 -0.567 C19 2QT 18 2QT C20 C20 C 0 1 N N N -25.074 -11.385 22.692 8.326 -0.929 -0.489 C20 2QT 19 2QT C21 C21 C 0 1 N N N -25.794 -10.147 23.127 7.894 0.544 -0.303 C21 2QT 20 2QT C22 C22 C 0 1 N N N -24.705 -9.128 23.395 6.461 0.415 0.271 C22 2QT 21 2QT C23 C23 C 0 1 Y N N -14.766 -5.770 31.188 -5.999 0.671 -0.320 C23 2QT 22 2QT N24 N24 N 0 1 Y N N -13.954 -4.751 31.455 -7.162 0.036 -0.384 N24 2QT 23 2QT C25 C25 C 0 1 Y N N -13.957 -3.707 30.617 -7.238 -1.280 -0.264 C25 2QT 24 2QT N26 N26 N 0 1 Y N N -14.675 -3.554 29.503 -6.186 -2.042 -0.076 N26 2QT 25 2QT N27 N27 N 0 1 N N N -14.644 -6.899 31.918 -5.934 2.042 -0.445 N27 2QT 26 2QT F13 F13 F 0 1 N N N -20.360 -10.106 30.148 0.445 3.586 0.106 F13 2QT 27 2QT H1 H1 H 0 1 N N N -17.787 -5.452 26.837 -1.719 -2.320 0.439 H1 2QT 28 2QT H2 H2 H 0 1 N N N -16.235 -3.666 27.392 -3.912 -3.365 0.298 H2 2QT 29 2QT H3 H3 H 0 1 N N N -16.766 -7.530 30.396 -3.449 1.559 -0.130 H3 2QT 30 2QT H4 H4 H 0 1 N N N -18.722 -7.104 26.270 -0.093 -1.578 0.529 H4 2QT 31 2QT H5 H5 H 0 1 N N N -21.163 -10.333 27.693 2.397 1.896 0.471 H5 2QT 32 2QT H6 H6 H 0 1 N N N -18.459 -8.383 30.356 -1.821 2.302 -0.026 H6 2QT 33 2QT H7 H7 H 0 1 N N N -20.012 -8.878 24.777 2.344 -1.528 1.271 H7 2QT 34 2QT H8 H8 H 0 1 N N N -21.476 -9.804 23.432 5.017 -1.451 1.309 H8 2QT 35 2QT H9 H9 H 0 1 N N N -22.386 -8.263 23.280 4.514 -2.299 -0.173 H9 2QT 36 2QT H11 H11 H 0 1 N N N -23.031 -11.927 23.175 6.959 -2.438 0.258 H11 2QT 37 2QT H12 H12 H 0 1 N N N -23.190 -10.766 21.814 6.951 -2.256 -1.518 H12 2QT 38 2QT H13 H13 H 0 1 N N N -25.341 -11.638 21.655 8.919 -1.259 0.364 H13 2QT 39 2QT H14 H14 H 0 1 N N N -25.328 -12.227 23.352 8.893 -1.043 -1.413 H14 2QT 40 2QT H15 H15 H 0 1 N N N -26.467 -9.793 22.332 8.549 1.052 0.405 H15 2QT 41 2QT H16 H16 H 0 1 N N N -26.375 -10.340 24.041 7.881 1.066 -1.260 H16 2QT 42 2QT H17 H17 H 0 1 N N N -24.507 -8.521 22.499 5.880 1.313 0.062 H17 2QT 43 2QT H18 H18 H 0 1 N N N -24.982 -8.469 24.231 6.492 0.216 1.343 H18 2QT 44 2QT H19 H19 H 0 1 N N N -13.299 -2.890 30.874 -8.209 -1.748 -0.324 H19 2QT 45 2QT H20 H20 H 0 1 N N N -13.913 -6.784 32.590 -5.076 2.493 -0.396 H20 2QT 46 2QT H21 H21 H 0 1 N N N -15.505 -7.085 32.391 -6.745 2.556 -0.583 H21 2QT 47 # 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 2QT C20 C19 SING N N 1 2QT C20 C21 SING N N 2 2QT C19 N18 SING N N 3 2QT C21 C22 SING N N 4 2QT C22 N18 SING N N 5 2QT N18 C17 SING N N 6 2QT C17 C15 SING N N 7 2QT C15 N14 SING N N 8 2QT C15 O16 DOUB N N 9 2QT N14 C9 SING N N 10 2QT C9 C8 DOUB Y N 11 2QT C9 C10 SING Y N 12 2QT C8 C7 SING Y N 13 2QT C1 C2 DOUB Y N 14 2QT C1 C6 SING Y N 15 2QT C10 C11 DOUB Y N 16 2QT C2 C3 SING Y N 17 2QT C7 C6 SING N N 18 2QT C7 C12 DOUB Y N 19 2QT C6 C5 DOUB Y N 20 2QT C11 C12 SING Y N 21 2QT C11 F13 SING N N 22 2QT C3 N26 DOUB Y N 23 2QT C3 C4 SING Y N 24 2QT N26 C25 SING Y N 25 2QT C5 C4 SING Y N 26 2QT C4 C23 DOUB Y N 27 2QT C25 N24 DOUB Y N 28 2QT C23 N24 SING Y N 29 2QT C23 N27 SING N N 30 2QT C1 H1 SING N N 31 2QT C2 H2 SING N N 32 2QT C5 H3 SING N N 33 2QT C8 H4 SING N N 34 2QT C10 H5 SING N N 35 2QT C12 H6 SING N N 36 2QT N14 H7 SING N N 37 2QT C17 H8 SING N N 38 2QT C17 H9 SING N N 39 2QT C19 H11 SING N N 40 2QT C19 H12 SING N N 41 2QT C20 H13 SING N N 42 2QT C20 H14 SING N N 43 2QT C21 H15 SING N N 44 2QT C21 H16 SING N N 45 2QT C22 H17 SING N N 46 2QT C22 H18 SING N N 47 2QT C25 H19 SING N N 48 2QT N27 H20 SING N N 49 2QT N27 H21 SING N N 50 # 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 2QT SMILES ACDLabs 12.01 "O=C(Nc3cc(c2cc1c(ncnc1cc2)N)cc(F)c3)CN4CCCC4" 2QT InChI InChI 1.03 "InChI=1S/C20H20FN5O/c21-15-7-14(13-3-4-18-17(9-13)20(22)24-12-23-18)8-16(10-15)25-19(27)11-26-5-1-2-6-26/h3-4,7-10,12H,1-2,5-6,11H2,(H,25,27)(H2,22,23,24)" 2QT InChIKey InChI 1.03 GDCGMGVDMXRLGC-UHFFFAOYSA-N 2QT SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2ccc(cc12)c3cc(F)cc(NC(=O)CN4CCCC4)c3" 2QT SMILES CACTVS 3.385 "Nc1ncnc2ccc(cc12)c3cc(F)cc(NC(=O)CN4CCCC4)c3" 2QT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1c3cc(cc(c3)F)NC(=O)CN4CCCC4)c(ncn2)N" 2QT SMILES "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1c3cc(cc(c3)F)NC(=O)CN4CCCC4)c(ncn2)N" # 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 2QT "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3-(4-aminoquinazolin-6-yl)-5-fluorophenyl]-2-(pyrrolidin-1-yl)acetamide" 2QT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[3-(4-azanylquinazolin-6-yl)-5-fluoranyl-phenyl]-2-pyrrolidin-1-yl-ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2QT "Create component" 2014-01-09 RCSB 2QT "Initial release" 2014-04-23 RCSB #