data_P40 # _chem_comp.id P40 _chem_comp.name "N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H29 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-cyclopropyl-4-methyl-3-(2-((2-(4-morpholinyl)ethyl)amino)-6-quinazolinyl)benzamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-16 _chem_comp.pdbx_modified_date 2021-03-01 _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 431.530 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P40 _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 3DT1 _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 P40 C1 C1 C 0 1 N N N 26.157 7.653 31.885 -5.239 0.112 -0.056 C1 P40 1 P40 C2 C2 C 0 1 N N N 27.488 7.113 32.116 -6.662 0.506 0.345 C2 P40 2 P40 C7 C7 C 0 1 N N N 29.584 10.078 32.477 -9.951 -1.004 -0.701 C7 P40 3 P40 C8 C8 C 0 1 N N N 29.072 8.917 31.760 -8.998 0.005 -0.054 C8 P40 4 P40 C9 C9 C 0 1 Y N N 20.631 9.870 28.866 1.068 0.471 -0.424 C9 P40 5 P40 C10 C10 C 0 1 Y N N 20.094 11.178 29.248 1.941 1.399 0.113 C10 P40 6 P40 C11 C11 C 0 1 Y N N 20.940 11.965 30.137 1.459 2.473 0.879 C11 P40 7 P40 C12 C12 C 0 1 Y N N 22.238 11.455 30.575 0.128 2.625 1.110 C12 P40 8 P40 C13 C13 C 0 1 Y N N 18.873 11.823 28.809 3.400 1.259 -0.121 C13 P40 9 P40 C14 C14 C 0 1 Y N N 18.944 12.812 27.745 4.030 0.042 0.117 C14 P40 10 P40 C15 C15 C 0 1 Y N N 17.816 13.631 27.309 5.400 -0.082 -0.106 C15 P40 11 P40 C16 C16 C 0 1 Y N N 16.531 13.480 27.963 6.131 1.015 -0.567 C16 P40 12 P40 C19 C19 C 0 1 N N N 17.929 14.591 26.138 6.078 -1.372 0.144 C19 P40 13 P40 C20 C20 C 0 1 N N N 17.072 16.314 24.757 8.075 -2.768 0.176 C20 P40 14 P40 C21 C21 C 0 1 N N N 17.093 15.690 23.447 9.367 -3.049 -0.594 C21 P40 15 P40 C22 C22 C 0 1 N N N 15.937 16.462 23.856 9.421 -2.729 0.902 C22 P40 16 P40 N29 N29 N 0 1 Y N N 23.788 7.648 29.334 -2.521 -0.105 -0.463 N29 P40 17 P40 C30 C30 C 0 1 Y N N 22.504 8.074 28.913 -1.245 -0.302 -0.717 C30 P40 18 P40 N3 N3 N 0 1 N N N 28.371 8.074 32.663 -7.614 -0.464 -0.214 N3 P40 19 P40 C4 C4 C 0 1 N N N 28.794 7.814 33.993 -7.438 -1.788 0.400 C4 P40 20 P40 C5 C5 C 0 1 N N N 29.384 9.005 34.586 -8.407 -2.779 -0.251 C5 P40 21 P40 O6 O6 O 0 1 N N N 30.092 9.685 33.665 -9.744 -2.291 -0.113 O6 P40 22 P40 C17 C17 C 0 1 Y N N 16.447 12.496 29.031 5.499 2.220 -0.800 C17 P40 23 P40 C18 C18 C 0 1 Y N N 17.575 11.684 29.449 4.140 2.346 -0.586 C18 P40 24 P40 C23 C23 C 0 1 N N N 17.282 10.790 30.552 3.457 3.663 -0.850 C23 P40 25 P40 O24 O24 O 0 1 N N N 18.913 14.555 25.410 5.440 -2.326 0.545 O24 P40 26 P40 C25 C25 C 0 1 Y N N 21.927 9.349 29.312 -0.307 0.611 -0.197 C25 P40 27 P40 C26 C26 C 0 1 Y N N 22.787 10.150 30.194 -0.784 1.700 0.579 C26 P40 28 P40 N27 N27 N 0 1 Y N N 24.066 9.697 30.601 -2.103 1.814 0.783 N27 P40 29 P40 C28 C28 C 0 1 Y N N 24.592 8.453 30.179 -2.934 0.928 0.270 C28 P40 30 P40 N31 N31 N 0 1 N N N 25.913 8.129 30.574 -4.289 1.078 0.501 N31 P40 31 P40 N32 N32 N 0 1 N N N 16.963 15.473 25.894 7.403 -1.490 -0.072 N32 P40 32 P40 H9 H9 H 0 1 N N N 20.034 9.249 28.214 1.442 -0.351 -1.016 H9 P40 33 P40 H11 H11 H 0 1 N N N 20.604 12.934 30.475 2.156 3.188 1.291 H11 P40 34 P40 H12 H12 H 0 1 N N N 22.833 12.082 31.223 -0.227 3.455 1.702 H12 P40 35 P40 H14 H14 H 0 1 N N N 19.891 12.950 27.245 3.460 -0.803 0.473 H14 P40 36 P40 H16 H16 H 0 1 N N N 15.676 14.071 27.671 7.193 0.921 -0.740 H16 P40 37 P40 H17 H17 H 0 1 N N N 15.502 12.364 29.536 6.068 3.066 -1.156 H17 P40 38 P40 H20 H20 H 0 1 N N N 17.715 17.018 25.307 7.417 -3.613 0.381 H20 P40 39 P40 H30 H30 H 0 1 N N N 21.929 7.425 28.269 -0.924 -1.144 -1.313 H30 P40 40 P40 HN31 HN31 H 0 0 N N N 26.446 8.969 30.479 -4.611 1.824 1.031 HN31 P40 41 P40 HN32 HN32 H 0 0 N N N 16.173 15.542 26.503 7.912 -0.729 -0.392 HN32 P40 42 P40 H31 H31 H 0 1 N N N 25.434 6.849 32.085 -5.014 -0.882 0.331 H31 P40 43 P40 H41 H41 H 0 1 N N N 26.060 8.524 32.550 -5.156 0.106 -1.143 H41 P40 44 P40 H52 H52 H 0 1 N N N 27.407 6.272 32.821 -6.745 0.512 1.431 H52 P40 45 P40 H62 H62 H 0 1 N N N 27.896 6.793 31.146 -6.886 1.499 -0.043 H62 P40 46 P40 H74 H74 H 0 1 N N N 27.925 7.506 34.593 -6.414 -2.127 0.248 H74 P40 47 P40 H84 H84 H 0 1 N N N 29.550 7.015 33.975 -7.647 -1.724 1.468 H84 P40 48 P40 H95 H95 H 0 1 N N N 28.582 9.650 34.974 -8.164 -2.883 -1.309 H95 P40 49 P40 H05 H05 H 0 1 N N N 30.056 8.703 35.402 -8.321 -3.748 0.240 H05 P40 50 P40 H17A H17A H 0 0 N N N 30.374 10.558 31.881 -10.981 -0.689 -0.535 H17A P40 51 P40 H27 H27 H 0 1 N N N 28.767 10.794 32.647 -9.753 -1.056 -1.772 H27 P40 52 P40 H38 H38 H 0 1 N N N 28.390 9.249 30.964 -9.112 0.975 -0.538 H38 P40 53 P40 H48 H48 H 0 1 N N N 29.911 8.361 31.316 -9.231 0.097 1.007 H48 P40 54 P40 H221 H221 H 0 0 N N N 17.782 15.823 22.600 9.559 -4.078 -0.896 H221 P40 55 P40 H321 H321 H 0 0 N N N 17.267 14.676 23.059 9.717 -2.282 -1.285 H321 P40 56 P40 H422 H422 H 0 0 N N N 14.882 16.173 23.972 9.807 -1.753 1.194 H422 P40 57 P40 H522 H522 H 0 0 N N N 15.359 17.301 23.442 9.650 -3.549 1.583 H522 P40 58 P40 H623 H623 H 0 0 N N N 17.208 9.758 30.178 3.476 4.270 0.056 H623 P40 59 P40 H723 H723 H 0 0 N N N 18.088 10.853 31.298 3.977 4.188 -1.650 H723 P40 60 P40 H823 H823 H 0 0 N N N 16.328 11.081 31.016 2.423 3.483 -1.145 H823 P40 61 # # 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 P40 C1 C2 SING N N 1 P40 C1 N31 SING N N 2 P40 C1 H31 SING N N 3 P40 C1 H41 SING N N 4 P40 C2 N3 SING N N 5 P40 C2 H52 SING N N 6 P40 C2 H62 SING N N 7 P40 C7 C8 SING N N 8 P40 C7 O6 SING N N 9 P40 C7 H17A SING N N 10 P40 C7 H27 SING N N 11 P40 C8 N3 SING N N 12 P40 C8 H38 SING N N 13 P40 C8 H48 SING N N 14 P40 C9 C10 DOUB Y N 15 P40 C9 C25 SING Y N 16 P40 C9 H9 SING N N 17 P40 C10 C11 SING Y N 18 P40 C10 C13 SING Y N 19 P40 C11 C12 DOUB Y N 20 P40 C11 H11 SING N N 21 P40 C12 C26 SING Y N 22 P40 C12 H12 SING N N 23 P40 C13 C14 DOUB Y N 24 P40 C13 C18 SING Y N 25 P40 C14 C15 SING Y N 26 P40 C14 H14 SING N N 27 P40 C15 C16 DOUB Y N 28 P40 C15 C19 SING N N 29 P40 C16 C17 SING Y N 30 P40 C16 H16 SING N N 31 P40 C19 O24 DOUB N N 32 P40 C19 N32 SING N N 33 P40 C20 C21 SING N N 34 P40 C20 C22 SING N N 35 P40 C20 N32 SING N N 36 P40 C20 H20 SING N N 37 P40 C21 C22 SING N N 38 P40 C21 H221 SING N N 39 P40 C21 H321 SING N N 40 P40 C22 H422 SING N N 41 P40 C22 H522 SING N N 42 P40 N29 C30 DOUB Y N 43 P40 N29 C28 SING Y N 44 P40 C30 C25 SING Y N 45 P40 C30 H30 SING N N 46 P40 N3 C4 SING N N 47 P40 C4 C5 SING N N 48 P40 C4 H74 SING N N 49 P40 C4 H84 SING N N 50 P40 C5 O6 SING N N 51 P40 C5 H95 SING N N 52 P40 C5 H05 SING N N 53 P40 C17 C18 DOUB Y N 54 P40 C17 H17 SING N N 55 P40 C18 C23 SING N N 56 P40 C23 H623 SING N N 57 P40 C23 H723 SING N N 58 P40 C23 H823 SING N N 59 P40 C25 C26 DOUB Y N 60 P40 C26 N27 SING Y N 61 P40 N27 C28 DOUB Y N 62 P40 C28 N31 SING N N 63 P40 N31 HN31 SING N N 64 P40 N32 HN32 SING N N 65 # # 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 P40 SMILES ACDLabs 10.04 "O=C(NC1CC1)c2cc(c(cc2)C)c4ccc3nc(ncc3c4)NCCN5CCOCC5" P40 SMILES_CANONICAL CACTVS 3.341 "Cc1ccc(cc1c2ccc3nc(NCCN4CCOCC4)ncc3c2)C(=O)NC5CC5" P40 SMILES CACTVS 3.341 "Cc1ccc(cc1c2ccc3nc(NCCN4CCOCC4)ncc3c2)C(=O)NC5CC5" P40 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1c2ccc3c(c2)cnc(n3)NCCN4CCOCC4)C(=O)NC5CC5" P40 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1c2ccc3c(c2)cnc(n3)NCCN4CCOCC4)C(=O)NC5CC5" P40 InChI InChI 1.03 "InChI=1S/C25H29N5O2/c1-17-2-3-19(24(31)28-21-5-6-21)15-22(17)18-4-7-23-20(14-18)16-27-25(29-23)26-8-9-30-10-12-32-13-11-30/h2-4,7,14-16,21H,5-6,8-13H2,1H3,(H,28,31)(H,26,27,29)" P40 InChIKey InChI 1.03 MNEXDVSJIUQQRH-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 P40 "SYSTEMATIC NAME" ACDLabs 10.04 "N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide" P40 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-cyclopropyl-4-methyl-3-[2-(2-morpholin-4-ylethylamino)quinazolin-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 P40 "Create component" 2008-07-16 RCSB P40 "Modify aromatic_flag" 2011-06-04 RCSB P40 "Modify descriptor" 2011-06-04 RCSB P40 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id P40 _pdbx_chem_comp_synonyms.name "N-cyclopropyl-4-methyl-3-(2-((2-(4-morpholinyl)ethyl)amino)-6-quinazolinyl)benzamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##