data_1N8 # _chem_comp.id 1N8 _chem_comp.name "N-{2-[(N,N-DIETHYLGLYCYL)AMINO]-5-(TRIFLUOROMETHYL)PHENYL}-4-METHYL-3-[2-(METHYLAMINO)QUINAZOLIN-6-YL]BENZAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H31 F3 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "AMINOQUINAZOLINE 36" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-01-10 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 564.601 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1N8 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 1N8 C22 C22 C 0 1 Y N N 3.017 26.631 58.143 0.320 -1.820 -1.959 C22 1N8 1 1N8 C23 C23 C 0 1 Y N N 3.395 27.688 57.244 1.065 -2.426 -2.970 C23 1N8 2 1N8 C11 C11 C 0 1 Y N N 4.799 27.872 56.970 1.560 -3.718 -2.793 C11 1N8 3 1N8 C14 C14 C 0 1 N N N 5.268 28.883 55.986 2.336 -4.350 -3.848 C14 1N8 4 1N8 N3 N3 N 0 1 N N N 4.443 29.909 55.655 2.284 -5.752 -3.867 N3 1N8 5 1N8 C15 C15 C 0 1 Y N N 4.550 30.675 54.555 2.953 -6.647 -4.739 C15 1N8 6 1N8 C20 C20 C 0 1 Y N N 4.392 32.077 54.692 3.310 -7.913 -4.304 C20 1N8 7 1N8 C19 C19 C 0 1 Y N N 4.485 33.019 53.583 3.968 -8.776 -5.181 C19 1N8 8 1N8 C18 C18 C 0 1 Y N N 4.751 32.463 52.302 4.260 -8.361 -6.480 C18 1N8 9 1N8 C17 C17 C 0 1 Y N N 4.915 31.006 52.152 3.894 -7.083 -6.903 C17 1N8 10 1N8 C16 C16 C 0 1 Y N N 4.813 30.102 53.292 3.236 -6.220 -6.027 C16 1N8 11 1N8 C21 C21 C 0 1 N N N 5.201 30.394 50.740 4.207 -6.640 -8.293 C21 1N8 12 1N8 F1 F1 F 0 1 N N N 4.794 29.149 50.558 4.851 -7.587 -9.037 F1 1N8 13 1N8 F2 F2 F 0 1 N N N 6.470 30.409 50.452 3.101 -6.306 -9.022 F2 1N8 14 1N8 F3 F3 F 0 1 N N N 4.557 31.059 49.828 5.012 -5.539 -8.324 F3 1N8 15 1N8 O1 O1 O 0 1 N N N 6.364 28.802 55.464 3.016 -3.686 -4.642 O1 1N8 16 1N8 C12 C12 C 0 1 Y N N 5.810 27.033 57.585 1.309 -4.404 -1.604 C12 1N8 17 1N8 C13 C13 C 0 1 Y N N 5.458 25.953 58.494 0.564 -3.799 -0.590 C13 1N8 18 1N8 C24 C24 C 0 1 Y N N 4.061 25.794 58.734 0.070 -2.506 -0.770 C24 1N8 19 1N8 C25 C25 C 0 1 N N N 3.559 24.713 59.599 -0.731 -1.823 0.292 C25 1N8 20 1N8 N4 N4 N 0 1 N N N 4.144 32.469 55.970 3.027 -8.352 -3.008 N4 1N8 21 1N8 C26 C26 C 0 1 N N N 3.514 33.620 56.339 3.323 -9.596 -2.431 C26 1N8 22 1N8 C27 C27 C 0 1 N N N 3.776 34.015 57.781 2.840 -9.659 -0.995 C27 1N8 23 1N8 N6 N6 N 0 1 N N N 3.797 35.493 57.891 2.508 -11.018 -0.648 N6 1N8 24 1N8 C28 C28 C 0 1 N N N 4.952 35.932 58.701 1.447 -11.546 -1.517 C28 1N8 25 1N8 C29 C29 C 0 1 N N N 2.563 36.072 58.444 2.091 -11.122 0.758 C29 1N8 26 1N8 C30 C30 C 0 1 N N N 5.542 37.155 58.027 1.105 -12.951 -1.157 C30 1N8 27 1N8 C5 C5 C 0 1 N N N 1.826 35.118 59.377 3.177 -10.672 1.676 C5 1N8 28 1N8 N1 N1 N 0 1 Y N N 9.790 21.452 58.190 -2.398 -7.557 3.258 N1 1N8 29 1N8 C2 C2 C 0 1 Y N N 8.719 22.174 57.786 -2.153 -6.869 2.127 C2 1N8 30 1N8 C3 C3 C 0 1 Y N N 8.196 23.217 58.601 -1.044 -6.047 1.943 C3 1N8 31 1N8 C4 C4 C 0 1 Y N N 8.884 23.472 59.924 -0.153 -5.957 3.025 C4 1N8 32 1N8 N5 N5 N 0 1 Y N N 9.981 22.665 60.240 -0.368 -6.631 4.168 N5 1N8 33 1N8 C6 C6 C 0 1 Y N N 10.407 21.684 59.383 -1.478 -7.394 4.223 C6 1N8 34 1N8 C7 C7 C 0 1 Y N N 7.085 24.031 58.220 -0.810 -5.337 0.752 C7 1N8 35 1N8 C8 C8 C 0 1 Y N N 6.572 25.122 59.053 0.318 -4.532 0.633 C8 1N8 36 1N8 C9 C9 C 0 1 Y N N 7.232 25.371 60.350 1.208 -4.435 1.697 C9 1N8 37 1N8 C10 C10 C 0 1 Y N N 8.380 24.549 60.778 0.968 -5.144 2.878 C10 1N8 38 1N8 N2 N2 N 0 1 N N N 11.440 20.879 59.703 -1.697 -8.099 5.427 N2 1N8 39 1N8 C1 C1 C 0 1 N N N 12.242 21.018 60.918 -0.804 -8.026 6.541 C1 1N8 40 1N8 O2 O2 O 0 1 N N N 2.802 34.288 55.587 3.903 -10.535 -2.967 O2 1N8 41 1N8 H22 H22 H 0 1 N N N 1.977 26.458 58.378 -0.060 -0.812 -2.107 H22 1N8 42 1N8 H23 H23 H 0 1 N N N 2.651 28.324 56.788 1.254 -1.883 -3.892 H23 1N8 43 1N8 HN3 HN3 H 0 1 N N N 3.692 30.112 56.283 1.689 -6.182 -3.163 HN3 1N8 44 1N8 H19 H19 H 0 1 N N N 4.359 34.082 53.727 4.258 -9.775 -4.863 H19 1N8 45 1N8 H18 H18 H 0 1 N N N 4.833 33.108 51.439 4.773 -9.040 -7.156 H18 1N8 46 1N8 H16 H16 H 0 1 N N N 4.934 29.035 53.174 2.953 -5.224 -6.359 H16 1N8 47 1N8 H12 H12 H 0 1 N N N 6.851 27.215 57.362 1.698 -5.412 -1.472 H12 1N8 48 1N8 H251 1H25 H 0 0 N N N 3.434 23.796 59.005 -1.533 -2.481 0.643 H251 1N8 49 1N8 H252 2H25 H 0 0 N N N 4.278 24.529 60.410 -0.102 -1.549 1.147 H252 1N8 50 1N8 H253 3H25 H 0 0 N N N 2.590 25.007 60.028 -1.179 -0.896 -0.087 H253 1N8 51 1N8 HN4 HN4 H 0 1 N N N 4.450 31.861 56.702 2.542 -7.683 -2.400 HN4 1N8 52 1N8 H271 1H27 H 0 0 N N N 2.979 33.610 58.423 1.956 -9.025 -0.874 H271 1N8 53 1N8 H272 2H27 H 0 0 N N N 4.746 33.609 58.102 3.632 -9.290 -0.336 H272 1N8 54 1N8 H281 1H28 H 0 0 N N N 4.626 36.182 59.721 0.572 -10.898 -1.407 H281 1N8 55 1N8 H282 2H28 H 0 0 N N N 5.702 35.130 58.772 1.801 -11.485 -2.550 H282 1N8 56 1N8 H291 1H29 H 0 0 N N N 2.829 36.975 59.012 1.198 -10.503 0.888 H291 1N8 57 1N8 H292 2H29 H 0 0 N N N 1.893 36.294 57.600 1.828 -12.166 0.951 H292 1N8 58 1N8 H301 1H30 H 0 0 N N N 5.685 37.952 58.772 1.973 -13.608 -1.282 H301 1N8 59 1N8 H302 2H30 H 0 0 N N N 6.512 36.894 57.579 0.751 -13.014 -0.122 H302 1N8 60 1N8 H303 3H30 H 0 0 N N N 4.857 37.507 57.241 0.306 -13.319 -1.811 H303 1N8 61 1N8 H51 1H5 H 0 1 N N N 1.648 34.163 58.860 4.069 -11.298 1.563 H51 1N8 62 1N8 H52 2H5 H 0 1 N N N 2.435 34.941 60.276 3.443 -9.627 1.483 H52 1N8 63 1N8 H53 3H5 H 0 1 N N N 0.862 35.562 59.668 2.839 -10.749 2.716 H53 1N8 64 1N8 H2 H2 H 0 1 N N N 8.256 21.956 56.835 -2.897 -7.000 1.347 H2 1N8 65 1N8 H7 H7 H 0 1 N N N 6.601 23.833 57.275 -1.513 -5.420 -0.075 H7 1N8 66 1N8 H9 H9 H 0 1 N N N 6.871 26.162 60.991 2.096 -3.812 1.627 H9 1N8 67 1N8 H10 H10 H 0 1 N N N 8.853 24.743 61.729 1.680 -5.051 3.696 H10 1N8 68 1N8 HN2 HN2 H 0 1 N N N 11.043 19.963 59.761 -2.519 -8.669 5.475 HN2 1N8 69 1N8 H11 1H1 H 0 1 N N N 13.309 21.053 60.652 -0.345 -7.035 6.590 H11 1N8 70 1N8 H12A 2H1 H 0 0 N N N 11.963 21.947 61.437 -0.014 -8.776 6.442 H12A 1N8 71 1N8 H13 3H1 H 0 1 N N N 12.057 20.159 61.579 -1.346 -8.209 7.472 H13 1N8 72 # # 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 1N8 C22 C23 SING Y N 1 1N8 C22 C24 DOUB Y N 2 1N8 C22 H22 SING N N 3 1N8 C23 C11 DOUB Y N 4 1N8 C23 H23 SING N N 5 1N8 C11 C14 SING N N 6 1N8 C11 C12 SING Y N 7 1N8 C14 O1 DOUB N N 8 1N8 C14 N3 SING N N 9 1N8 N3 C15 SING N N 10 1N8 N3 HN3 SING N N 11 1N8 C15 C16 DOUB Y N 12 1N8 C15 C20 SING Y N 13 1N8 C20 C19 DOUB Y N 14 1N8 C20 N4 SING N N 15 1N8 C19 C18 SING Y N 16 1N8 C19 H19 SING N N 17 1N8 C18 C17 DOUB Y N 18 1N8 C18 H18 SING N N 19 1N8 C17 C21 SING N N 20 1N8 C17 C16 SING Y N 21 1N8 C16 H16 SING N N 22 1N8 C21 F3 SING N N 23 1N8 C21 F2 SING N N 24 1N8 C21 F1 SING N N 25 1N8 C12 C13 DOUB Y N 26 1N8 C12 H12 SING N N 27 1N8 C13 C24 SING Y N 28 1N8 C13 C8 SING Y N 29 1N8 C24 C25 SING N N 30 1N8 C25 H251 SING N N 31 1N8 C25 H252 SING N N 32 1N8 C25 H253 SING N N 33 1N8 N4 C26 SING N N 34 1N8 N4 HN4 SING N N 35 1N8 C26 O2 DOUB N N 36 1N8 C26 C27 SING N N 37 1N8 C27 N6 SING N N 38 1N8 C27 H271 SING N N 39 1N8 C27 H272 SING N N 40 1N8 N6 C29 SING N N 41 1N8 N6 C28 SING N N 42 1N8 C28 C30 SING N N 43 1N8 C28 H281 SING N N 44 1N8 C28 H282 SING N N 45 1N8 C29 C5 SING N N 46 1N8 C29 H291 SING N N 47 1N8 C29 H292 SING N N 48 1N8 C30 H301 SING N N 49 1N8 C30 H302 SING N N 50 1N8 C30 H303 SING N N 51 1N8 C5 H51 SING N N 52 1N8 C5 H52 SING N N 53 1N8 C5 H53 SING N N 54 1N8 N1 C2 DOUB Y N 55 1N8 N1 C6 SING Y N 56 1N8 C2 C3 SING Y N 57 1N8 C2 H2 SING N N 58 1N8 C3 C7 DOUB Y N 59 1N8 C3 C4 SING Y N 60 1N8 C4 N5 SING Y N 61 1N8 C4 C10 DOUB Y N 62 1N8 N5 C6 DOUB Y N 63 1N8 C6 N2 SING N N 64 1N8 C7 C8 SING Y N 65 1N8 C7 H7 SING N N 66 1N8 C8 C9 DOUB Y N 67 1N8 C9 C10 SING Y N 68 1N8 C9 H9 SING N N 69 1N8 C10 H10 SING N N 70 1N8 N2 C1 SING N N 71 1N8 N2 HN2 SING N N 72 1N8 C1 H11 SING N N 73 1N8 C1 H12A SING N N 74 1N8 C1 H13 SING N N 75 # # 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 1N8 SMILES ACDLabs 10.04 "FC(F)(F)c1cc(c(NC(=O)CN(CC)CC)cc1)NC(=O)c4cc(c3cc2c(nc(nc2)NC)cc3)c(cc4)C" 1N8 SMILES_CANONICAL CACTVS 3.341 "CCN(CC)CC(=O)Nc1ccc(cc1NC(=O)c2ccc(C)c(c2)c3ccc4nc(NC)ncc4c3)C(F)(F)F" 1N8 SMILES CACTVS 3.341 "CCN(CC)CC(=O)Nc1ccc(cc1NC(=O)c2ccc(C)c(c2)c3ccc4nc(NC)ncc4c3)C(F)(F)F" 1N8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCN(CC)CC(=O)Nc1ccc(cc1NC(=O)c2ccc(c(c2)c3ccc4c(c3)cnc(n4)NC)C)C(F)(F)F" 1N8 SMILES "OpenEye OEToolkits" 1.5.0 "CCN(CC)CC(=O)Nc1ccc(cc1NC(=O)c2ccc(c(c2)c3ccc4c(c3)cnc(n4)NC)C)C(F)(F)F" 1N8 InChI InChI 1.03 "InChI=1S/C30H31F3N6O2/c1-5-39(6-2)17-27(40)36-25-12-10-22(30(31,32)33)15-26(25)37-28(41)20-8-7-18(3)23(14-20)19-9-11-24-21(13-19)16-35-29(34-4)38-24/h7-16H,5-6,17H2,1-4H3,(H,36,40)(H,37,41)(H,34,35,38)" 1N8 InChIKey InChI 1.03 YGLITMMDQOZAHY-UHFFFAOYSA-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 1N8 "SYSTEMATIC NAME" ACDLabs 10.04 "N-{2-[(N,N-diethylglycyl)amino]-5-(trifluoromethyl)phenyl}-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide" 1N8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[2-(2-diethylaminoethanoylamino)-5-(trifluoromethyl)phenyl]-4-methyl-3-(2-methylaminoquinazolin-6-yl)benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1N8 "Create component" 2007-01-10 RCSB 1N8 "Modify aromatic_flag" 2011-06-04 RCSB 1N8 "Modify descriptor" 2011-06-04 RCSB 1N8 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1N8 _pdbx_chem_comp_synonyms.name "AMINOQUINAZOLINE 36" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##