data_767 # _chem_comp.id 767 _chem_comp.name "N2-(3-(dimethylamino)propyl)-6,7-dimethoxy-N4,N4-dimethylquinazoline-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H27 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-17 _chem_comp.pdbx_modified_date 2016-09-16 _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 333.429 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 767 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5LBQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 767 C2 C1 C 0 1 N N N -62.168 -36.118 -32.167 7.717 1.589 -0.438 C2 767 1 767 N1 N1 N 0 1 N N N -61.099 -36.734 -31.333 6.813 0.458 -0.193 N1 767 2 767 C1 C2 C 0 1 N N N -59.752 -36.118 -31.491 7.173 -0.246 1.045 C1 767 3 767 C3 C3 C 0 1 N N N -61.059 -38.208 -31.456 5.413 0.901 -0.159 C3 767 4 767 C4 C4 C 0 1 N N N -60.559 -38.694 -32.813 4.491 -0.321 -0.152 C4 767 5 767 C5 C5 C 0 1 N N N -61.332 -39.912 -33.296 3.033 0.141 -0.116 C5 767 6 767 N2 N2 N 0 1 N N N -60.626 -41.084 -32.798 2.150 -1.028 -0.110 N2 767 7 767 C6 C6 C 0 1 Y N N -60.488 -42.189 -33.576 0.777 -0.859 -0.079 C6 767 8 767 N3 N3 N 0 1 Y N N -60.998 -42.241 -34.850 0.002 -1.939 -0.068 N3 767 9 767 C7 C7 C 0 1 Y N N -60.879 -43.321 -35.669 -1.319 -1.842 -0.033 C7 767 10 767 N4 N4 N 0 1 N N N -61.374 -43.396 -36.941 -2.112 -2.971 -0.023 N4 767 11 767 C8 C8 C 0 1 N N N -62.103 -42.345 -37.627 -1.917 -3.762 -1.245 C8 767 12 767 N6 N5 N 0 1 Y N N -59.824 -43.253 -33.072 0.292 0.368 -0.055 N6 767 13 767 C20 C9 C 0 1 Y N N -59.678 -44.365 -33.836 -1.034 0.573 -0.024 C20 767 14 767 C21 C10 C 0 1 Y N N -60.202 -44.410 -35.143 -1.898 -0.550 -0.007 C21 767 15 767 C27 C11 C 0 1 Y N N -58.997 -45.484 -33.329 -1.580 1.862 0.002 C27 767 16 767 C25 C12 C 0 1 Y N N -58.836 -46.644 -34.112 -2.948 2.020 0.034 C25 767 17 767 O2 O1 O 0 1 N N N -58.163 -47.751 -33.633 -3.481 3.269 0.059 O2 767 18 767 C26 C13 C 0 1 N N N -56.861 -47.641 -33.047 -2.564 4.365 0.051 C26 767 19 767 C23 C14 C 0 1 Y N N -59.363 -46.664 -35.406 -3.797 0.904 0.040 C23 767 20 767 C22 C15 C 0 1 Y N N -60.038 -45.549 -35.916 -3.286 -0.362 0.031 C22 767 21 767 O1 O2 O 0 1 N N N -59.246 -47.778 -36.196 -5.145 1.085 0.071 O1 767 22 767 C24 C16 C 0 1 N N N -60.347 -48.180 -37.021 -5.957 -0.091 0.075 C24 767 23 767 H1 H1 H 0 1 N N N -63.121 -36.636 -31.984 8.747 1.233 -0.459 H1 767 24 767 H2 H2 H 0 1 N N N -62.272 -35.055 -31.903 7.472 2.049 -1.396 H2 767 25 767 H3 H3 H 0 1 N N N -61.901 -36.207 -33.230 7.603 2.324 0.358 H3 767 26 767 H5 H5 H 0 1 N N N -59.033 -36.636 -30.840 7.107 0.444 1.887 H5 767 27 767 H6 H6 H 0 1 N N N -59.429 -36.207 -32.539 6.488 -1.079 1.203 H6 767 28 767 H7 H7 H 0 1 N N N -59.800 -35.055 -31.212 8.192 -0.624 0.965 H7 767 29 767 H8 H8 H 0 1 N N N -62.076 -38.598 -31.300 5.240 1.490 0.742 H8 767 30 767 H9 H9 H 0 1 N N N -60.391 -38.604 -30.677 5.202 1.510 -1.038 H9 767 31 767 H10 H10 H 0 1 N N N -59.495 -38.959 -32.727 4.663 -0.910 -1.052 H10 767 32 767 H11 H11 H 0 1 N N N -60.677 -37.883 -33.547 4.701 -0.930 0.727 H11 767 33 767 H12 H12 H 0 1 N N N -62.358 -39.891 -32.899 2.861 0.731 0.784 H12 767 34 767 H13 H13 H 0 1 N N N -61.364 -39.928 -34.395 2.823 0.750 -0.995 H13 767 35 767 H14 H14 H 0 1 N N N -61.104 -41.375 -31.969 2.529 -1.921 -0.128 H14 767 36 767 H16 H16 H 0 1 N N N -62.376 -42.686 -38.636 -0.895 -4.140 -1.274 H16 767 37 767 H17 H17 H 0 1 N N N -63.015 -42.103 -37.062 -2.615 -4.599 -1.251 H17 767 38 767 H18 H18 H 0 1 N N N -61.470 -41.449 -37.702 -2.097 -3.133 -2.117 H18 767 39 767 H19 H19 H 0 1 N N N -58.592 -45.455 -32.328 -0.933 2.727 -0.002 H19 767 40 767 H20 H20 H 0 1 N N N -56.513 -48.637 -32.735 -1.917 4.305 0.926 H20 767 41 767 H21 H21 H 0 1 N N N -56.161 -47.223 -33.785 -1.956 4.324 -0.853 H21 767 42 767 H22 H22 H 0 1 N N N -56.908 -46.978 -32.170 -3.118 5.303 0.073 H22 767 43 767 H23 H23 H 0 1 N N N -60.434 -45.576 -36.920 -3.948 -1.215 0.035 H23 767 44 767 H24 H24 H 0 1 N N N -60.075 -49.087 -37.581 -7.009 0.194 0.101 H24 767 45 767 H25 H25 H 0 1 N N N -61.222 -48.389 -36.388 -5.760 -0.672 -0.825 H25 767 46 767 H26 H26 H 0 1 N N N -60.590 -47.373 -37.727 -5.722 -0.692 0.954 H26 767 47 767 C9 C17 C 0 1 N N N ? ? ? -1.856 -3.782 1.175 C9 767 48 767 H4 H4 H 0 1 N N N ? ? ? -2.007 -3.172 2.066 H4 767 49 767 H15 H15 H 0 1 N N N ? ? ? -2.542 -4.628 1.194 H15 767 50 767 H27 H27 H 0 1 N N N ? ? ? -0.829 -4.147 1.155 H27 767 51 # 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 767 C8 N4 SING N N 1 767 C24 O1 SING N N 2 767 N4 C7 SING N N 3 767 O1 C23 SING N N 4 767 C22 C23 DOUB Y N 5 767 C22 C21 SING Y N 6 767 C7 C21 DOUB Y N 7 767 C7 N3 SING Y N 8 767 C23 C25 SING Y N 9 767 C21 C20 SING Y N 10 767 N3 C6 DOUB Y N 11 767 C25 O2 SING N N 12 767 C25 C27 DOUB Y N 13 767 C20 C27 SING Y N 14 767 C20 N6 DOUB Y N 15 767 O2 C26 SING N N 16 767 C6 N6 SING Y N 17 767 C6 N2 SING N N 18 767 C5 C4 SING N N 19 767 C5 N2 SING N N 20 767 C4 C3 SING N N 21 767 C2 N1 SING N N 22 767 C1 N1 SING N N 23 767 C3 N1 SING N N 24 767 C2 H1 SING N N 25 767 C2 H2 SING N N 26 767 C2 H3 SING N N 27 767 C1 H5 SING N N 28 767 C1 H6 SING N N 29 767 C1 H7 SING N N 30 767 C3 H8 SING N N 31 767 C3 H9 SING N N 32 767 C4 H10 SING N N 33 767 C4 H11 SING N N 34 767 C5 H12 SING N N 35 767 C5 H13 SING N N 36 767 N2 H14 SING N N 37 767 C8 H16 SING N N 38 767 C8 H17 SING N N 39 767 C8 H18 SING N N 40 767 C27 H19 SING N N 41 767 C26 H20 SING N N 42 767 C26 H21 SING N N 43 767 C26 H22 SING N N 44 767 C22 H23 SING N N 45 767 C24 H24 SING N N 46 767 C24 H25 SING N N 47 767 C24 H26 SING N N 48 767 N4 C9 SING N N 49 767 C9 H4 SING N N 50 767 C9 H15 SING N N 51 767 C9 H27 SING N N 52 # 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 767 InChI InChI 1.03 "InChI=1S/C17H27N5O2/c1-21(2)9-7-8-18-17-19-13-11-15(24-6)14(23-5)10-12(13)16(20-17)22(3)4/h10-11H,7-9H2,1-6H3,(H,18,19,20)" 767 InChIKey InChI 1.03 OGNSGOBRJCYTGK-UHFFFAOYSA-N 767 SMILES_CANONICAL CACTVS 3.385 "COc1cc2nc(NCCCN(C)C)nc(N(C)C)c2cc1OC" 767 SMILES CACTVS 3.385 "COc1cc2nc(NCCCN(C)C)nc(N(C)C)c2cc1OC" 767 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CN(C)CCCNc1nc2cc(c(cc2c(n1)N(C)C)OC)OC" 767 SMILES "OpenEye OEToolkits" 2.0.5 "CN(C)CCCNc1nc2cc(c(cc2c(n1)N(C)C)OC)OC" # 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 767 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}2-[3-(dimethylamino)propyl]-6,7-dimethoxy-~{N}4,~{N}4-dimethyl-quinazoline-2,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 767 "Create component" 2016-06-17 EBI 767 "Initial release" 2016-09-21 RCSB #