data_40M # _chem_comp.id 40M _chem_comp.name "N-(2-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}-3-methylphenyl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H24 Cl2 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "BLU9931 bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-05 _chem_comp.pdbx_modified_date 2020-06-17 _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 511.400 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 40M _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 4XCU _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 40M O O1 O 0 1 N N N -11.020 5.265 -28.675 -6.861 -1.768 1.458 O 40M 1 40M C6 C1 C 0 1 N N N -11.828 5.920 -28.014 -6.370 -2.045 0.384 C6 40M 2 40M C7 C2 C 0 1 N N N -13.135 6.396 -28.646 -6.441 -3.458 -0.136 C7 40M 3 40M C8 C3 C 0 1 N N N -14.155 7.039 -27.713 -7.179 -4.337 0.877 C8 40M 4 40M N N1 N 0 1 N N N -11.593 6.254 -26.697 -5.765 -1.088 -0.348 N 40M 5 40M C4 C4 C 0 1 Y N N -10.422 5.954 -25.923 -5.811 0.248 0.071 C4 40M 6 40M C5 C5 C 0 1 Y N N -9.195 5.478 -26.389 -6.782 0.661 0.970 C5 40M 7 40M C3 C6 C 0 1 Y N N -8.147 5.242 -25.495 -6.826 1.980 1.383 C3 40M 8 40M C1 C7 C 0 1 Y N N -8.301 5.490 -24.135 -5.904 2.891 0.900 C1 40M 9 40M C C8 C 0 1 Y N N -9.515 5.980 -23.648 -4.932 2.487 0.004 C 40M 10 40M C25 C9 C 0 1 N N N -9.567 6.221 -22.165 -3.929 3.483 -0.519 C25 40M 11 40M C2 C10 C 0 1 Y N N -10.580 6.175 -24.546 -4.877 1.165 -0.410 C2 40M 12 40M N1 N2 N 0 1 N N N -11.838 6.695 -24.234 -3.890 0.753 -1.314 N1 40M 13 40M C12 C11 C 0 1 Y N N -12.641 6.126 -23.259 -2.568 0.682 -0.909 C12 40M 14 40M N3 N3 N 0 1 Y N N -13.741 6.882 -23.086 -2.250 1.103 0.313 N3 40M 15 40M C11 C12 C 0 1 Y N N -14.627 6.504 -22.155 -1.011 1.061 0.756 C11 40M 16 40M C9 C13 C 0 1 Y N N -14.372 5.353 -21.434 -0.011 0.555 -0.097 C9 40M 17 40M C13 C14 C 0 1 Y N N -15.276 4.973 -20.459 1.330 0.476 0.301 C13 40M 18 40M N2 N4 N 0 1 Y N N -12.390 4.995 -22.595 -1.675 0.194 -1.749 N2 40M 19 40M C10 C15 C 0 1 Y N N -13.253 4.595 -21.639 -0.387 0.115 -1.392 C10 40M 20 40M C15 C16 C 0 1 Y N N -13.017 3.441 -20.886 0.589 -0.399 -2.260 C15 40M 21 40M C16 C17 C 0 1 Y N N -13.944 3.047 -19.891 1.886 -0.462 -1.860 C16 40M 22 40M C14 C18 C 0 1 Y N N -15.036 3.844 -19.704 2.269 -0.031 -0.580 C14 40M 23 40M C22 C19 C 0 1 Y N N -16.017 3.516 -18.622 3.691 -0.117 -0.169 C22 40M 24 40M C21 C20 C 0 1 Y N N -16.066 4.330 -17.512 4.416 1.045 0.092 C21 40M 25 40M CL1 CL1 CL 0 0 N N N -15.103 5.782 -17.247 3.653 2.597 -0.063 CL1 40M 26 40M C20 C21 C 0 1 Y N N -16.807 2.431 -18.586 4.306 -1.362 -0.037 C20 40M 27 40M CL CL2 CL 0 0 N N N -16.833 1.356 -19.928 3.408 -2.813 -0.354 CL 40M 28 40M C18 C22 C 0 1 Y N N -17.727 2.178 -17.566 5.636 -1.439 0.347 C18 40M 29 40M O1 O2 O 0 1 N N N -18.498 1.046 -17.649 6.236 -2.651 0.475 O1 40M 30 40M C23 C23 C 0 1 N N N -19.545 0.831 -16.640 7.608 -2.657 0.875 C23 40M 31 40M C17 C24 C 0 1 Y N N -17.749 3.014 -16.482 6.354 -0.280 0.600 C17 40M 32 40M C19 C25 C 0 1 Y N N -16.940 4.119 -16.470 5.745 0.960 0.476 C19 40M 33 40M O2 O3 O 0 1 N N N -16.925 5.002 -15.442 6.452 2.093 0.730 O2 40M 34 40M C24 C26 C 0 1 N N N -18.142 5.443 -14.824 7.817 1.932 1.121 C24 40M 35 40M H1 H1 H 0 1 N N N -12.881 7.134 -29.421 -6.976 -3.470 -1.085 H1 40M 36 40M H2 H2 H 0 1 N N N -13.615 5.524 -29.114 -5.432 -3.842 -0.283 H2 40M 37 40M H3 H3 H 0 1 N N N -15.044 7.335 -28.289 -7.231 -5.359 0.501 H3 40M 38 40M H4 H4 H 0 1 N N N -14.446 6.318 -26.935 -6.644 -4.325 1.826 H4 40M 39 40M H5 H5 H 0 1 N N N -13.711 7.928 -27.241 -8.188 -3.952 1.024 H5 40M 40 40M H6 H6 H 0 1 N N N -12.318 6.761 -26.230 -5.298 -1.324 -1.164 H6 40M 41 40M H7 H7 H 0 1 N N N -9.055 5.292 -27.444 -7.505 -0.047 1.349 H7 40M 42 40M H8 H8 H 0 1 N N N -7.206 4.862 -25.865 -7.584 2.301 2.083 H8 40M 43 40M H9 H9 H 0 1 N N N -7.482 5.304 -23.456 -5.943 3.920 1.225 H9 40M 44 40M H10 H10 H 0 1 N N N -9.902 5.305 -21.656 -3.059 3.502 0.138 H10 40M 45 40M H11 H11 H 0 1 N N N -8.565 6.497 -21.803 -3.619 3.194 -1.523 H11 40M 46 40M H12 H12 H 0 1 N N N -10.272 7.038 -21.951 -4.383 4.474 -0.549 H12 40M 47 40M H13 H13 H 0 1 N N N -12.168 7.500 -24.728 -4.133 0.517 -2.223 H13 40M 48 40M H14 H14 H 0 1 N N N -15.519 7.085 -21.972 -0.767 1.406 1.749 H14 40M 49 40M H15 H15 H 0 1 N N N -16.167 5.559 -20.289 1.628 0.809 1.284 H15 40M 50 40M H16 H16 H 0 1 N N N -12.130 2.851 -21.063 0.310 -0.744 -3.245 H16 40M 51 40M H17 H17 H 0 1 N N N -13.793 2.153 -19.304 2.632 -0.859 -2.533 H17 40M 52 40M H18 H18 H 0 1 N N N -20.067 -0.115 -16.848 7.964 -3.685 0.939 H18 40M 53 40M H19 H19 H 0 1 N N N -19.087 0.785 -15.641 8.203 -2.112 0.141 H19 40M 54 40M H20 H20 H 0 1 N N N -20.264 1.662 -16.675 7.705 -2.178 1.849 H20 40M 55 40M H21 H21 H 0 1 N N N -18.398 2.804 -15.645 7.390 -0.343 0.900 H21 40M 56 40M H22 H22 H 0 1 N N N -17.908 6.153 -14.017 8.363 1.417 0.331 H22 40M 57 40M H23 H23 H 0 1 N N N -18.776 5.938 -15.575 8.263 2.911 1.293 H23 40M 58 40M H24 H24 H 0 1 N N N -18.676 4.577 -14.407 7.865 1.344 2.038 H24 40M 59 # # 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 40M O C6 DOUB N N 1 40M C7 C6 SING N N 2 40M C7 C8 SING N N 3 40M C6 N SING N N 4 40M N C4 SING N N 5 40M C5 C4 DOUB Y N 6 40M C5 C3 SING Y N 7 40M C4 C2 SING Y N 8 40M C3 C1 DOUB Y N 9 40M C2 N1 SING N N 10 40M C2 C DOUB Y N 11 40M N1 C12 SING N N 12 40M C1 C SING Y N 13 40M C C25 SING N N 14 40M C12 N3 DOUB Y N 15 40M C12 N2 SING Y N 16 40M N3 C11 SING Y N 17 40M N2 C10 DOUB Y N 18 40M C11 C9 DOUB Y N 19 40M C10 C9 SING Y N 20 40M C10 C15 SING Y N 21 40M C9 C13 SING Y N 22 40M C15 C16 DOUB Y N 23 40M C13 C14 DOUB Y N 24 40M CL C20 SING N N 25 40M C16 C14 SING Y N 26 40M C14 C22 SING N N 27 40M C22 C20 DOUB Y N 28 40M C22 C21 SING Y N 29 40M C20 C18 SING Y N 30 40M O1 C18 SING N N 31 40M O1 C23 SING N N 32 40M C18 C17 DOUB Y N 33 40M C21 CL1 SING N N 34 40M C21 C19 DOUB Y N 35 40M C17 C19 SING Y N 36 40M C19 O2 SING N N 37 40M O2 C24 SING N N 38 40M C7 H1 SING N N 39 40M C7 H2 SING N N 40 40M C8 H3 SING N N 41 40M C8 H4 SING N N 42 40M C8 H5 SING N N 43 40M N H6 SING N N 44 40M C5 H7 SING N N 45 40M C3 H8 SING N N 46 40M C1 H9 SING N N 47 40M C25 H10 SING N N 48 40M C25 H11 SING N N 49 40M C25 H12 SING N N 50 40M N1 H13 SING N N 51 40M C11 H14 SING N N 52 40M C13 H15 SING N N 53 40M C15 H16 SING N N 54 40M C16 H17 SING N N 55 40M C23 H18 SING N N 56 40M C23 H19 SING N N 57 40M C23 H20 SING N N 58 40M C17 H21 SING N N 59 40M C24 H22 SING N N 60 40M C24 H23 SING N N 61 40M C24 H24 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 40M SMILES ACDLabs 12.01 "O=C(Nc1c(c(ccc1)C)Nc3ncc2cc(ccc2n3)c4c(c(cc(c4Cl)OC)OC)Cl)CC" 40M InChI InChI 1.03 "InChI=1S/C26H24Cl2N4O3/c1-5-21(33)30-18-8-6-7-14(2)25(18)32-26-29-13-16-11-15(9-10-17(16)31-26)22-23(27)19(34-3)12-20(35-4)24(22)28/h6-13H,5H2,1-4H3,(H,30,33)(H,29,31,32)" 40M InChIKey InChI 1.03 RZCMOTRUCYNDLA-UHFFFAOYSA-N 40M SMILES_CANONICAL CACTVS 3.385 "CCC(=O)Nc1cccc(C)c1Nc2ncc3cc(ccc3n2)c4c(Cl)c(OC)cc(OC)c4Cl" 40M SMILES CACTVS 3.385 "CCC(=O)Nc1cccc(C)c1Nc2ncc3cc(ccc3n2)c4c(Cl)c(OC)cc(OC)c4Cl" 40M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)Nc1cccc(c1Nc2ncc3cc(ccc3n2)c4c(c(cc(c4Cl)OC)OC)Cl)C" 40M SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)Nc1cccc(c1Nc2ncc3cc(ccc3n2)c4c(c(cc(c4Cl)OC)OC)Cl)C" # # 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 40M "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}-3-methylphenyl)propanamide" 40M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2-[[6-[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]quinazolin-2-yl]amino]-3-methyl-phenyl]propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 40M "Create component" 2015-01-05 RCSB 40M "Initial release" 2015-04-01 RCSB 40M "Modify value order" 2018-12-05 RCSB 40M "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 40M _pdbx_chem_comp_synonyms.name "BLU9931 bound form" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##