data_7KZ # _chem_comp.id 7KZ _chem_comp.name "N4-(1-methylpiperidin-4-yl)-N2-hexyl-6,7-dimethoxyquinazoline-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H35 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N~2~-hexyl-6,7-dimethoxy-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-07 _chem_comp.pdbx_modified_date 2021-03-13 _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 401.546 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7KZ _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 5TTG _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 7KZ C4 C1 C 0 1 N N N -2.112 -14.797 -5.094 4.621 0.985 0.089 C4 7KZ 1 7KZ C5 C2 C 0 1 N N N -2.573 -16.069 -5.775 3.450 0.001 0.058 C5 7KZ 2 7KZ C6 C3 C 0 1 Y N N -1.818 -18.043 -4.375 0.984 0.058 0.113 C6 7KZ 3 7KZ N1 N1 N 0 1 Y N N -2.242 -18.899 -3.437 -0.146 0.757 0.177 N1 7KZ 4 7KZ C7 C4 C 0 1 Y N N -1.380 -19.753 -2.899 -1.329 0.161 0.163 C7 7KZ 5 7KZ C8 C5 C 0 1 N N N -3.219 -20.702 -1.436 -2.430 2.359 0.316 C8 7KZ 6 7KZ N2 N2 N 0 1 N N N -1.857 -20.580 -1.953 -2.493 0.898 0.229 N2 7KZ 7 7KZ C9 C6 C 0 1 N N N -3.222 -20.716 0.083 -3.704 2.888 0.982 C9 7KZ 8 7KZ C10 C7 C 0 1 N N N -4.629 -20.995 0.608 -3.659 4.417 1.017 C10 7KZ 9 7KZ C11 C8 C 0 1 N N N -6.469 -22.575 0.675 -3.644 6.402 -0.369 C11 7KZ 10 7KZ C12 C9 C 0 1 N N N -5.230 -22.186 -1.367 -2.312 4.480 -0.997 C12 7KZ 11 7KZ N3 N3 N 0 1 N N N -5.142 -22.260 0.088 -3.550 4.936 -0.353 N3 7KZ 12 7KZ C13 C10 C 0 1 N N N -3.854 -21.965 -1.989 -2.316 2.953 -1.091 C13 7KZ 13 7KZ C14 C11 C 0 1 Y N N -0.001 -19.776 -3.327 -1.370 -1.252 0.078 C14 7KZ 14 7KZ C15 C12 C 0 1 Y N N 0.999 -20.638 -2.812 -2.580 -1.957 0.057 C15 7KZ 15 7KZ N4 N4 N 0 1 Y N N -0.566 -17.974 -4.882 1.005 -1.258 0.033 N4 7KZ 16 7KZ C19 C13 C 0 1 N N N 4.363 -18.810 -5.732 -0.105 -6.038 -0.237 C19 7KZ 17 7KZ O1 O1 O 0 1 N N N 3.906 -19.779 -4.782 -1.372 -5.379 -0.174 O1 7KZ 18 7KZ C18 C14 C 0 1 Y N N 2.608 -19.700 -4.348 -1.358 -4.023 -0.092 C18 7KZ 19 7KZ C16 C15 C 0 1 Y N N 2.271 -20.606 -3.307 -2.568 -3.320 -0.027 C16 7KZ 20 7KZ O O2 O 0 1 N N N 3.302 -21.398 -2.874 -3.744 -4.003 -0.046 O 7KZ 21 7KZ C17 C16 C 0 1 N N N 3.022 -22.403 -1.897 -4.944 -3.230 0.023 C17 7KZ 22 7KZ C20 C17 C 0 1 Y N N 1.665 -18.851 -4.855 -0.154 -3.353 -0.072 C20 7KZ 23 7KZ C21 C18 C 0 1 Y N N 0.343 -18.858 -4.351 -0.142 -1.956 0.012 C21 7KZ 24 7KZ N N5 N 0 1 N N N -2.730 -17.150 -4.818 2.188 0.741 0.126 N 7KZ 25 7KZ H1 H1 H 0 1 N N N -2.230 -15.208 -4.081 4.549 1.662 -0.763 H1 7KZ 26 7KZ H2 H2 H 0 1 N N N -1.067 -14.914 -5.418 4.587 1.561 1.014 H2 7KZ 27 7KZ H4 H4 H 0 1 N N N -3.539 -15.883 -6.267 3.484 -0.575 -0.867 H4 7KZ 28 7KZ H5 H5 H 0 1 N N N -1.828 -16.363 -6.529 3.522 -0.676 0.910 H5 7KZ 29 7KZ H6 H6 H 0 1 N N N -3.811 -19.839 -1.775 -1.562 2.652 0.906 H6 7KZ 30 7KZ H7 H7 H 0 1 N N N -1.637 -21.495 -2.290 -3.353 0.450 0.217 H7 7KZ 31 7KZ H8 H8 H 0 1 N N N -2.539 -21.501 0.440 -4.574 2.562 0.413 H8 7KZ 32 7KZ H9 H9 H 0 1 N N N -2.883 -19.738 0.456 -3.768 2.502 2.000 H9 7KZ 33 7KZ H10 H10 H 0 1 N N N -4.600 -21.043 1.707 -4.570 4.797 1.478 H10 7KZ 34 7KZ H11 H11 H 0 1 N N N -5.298 -20.180 0.295 -2.796 4.742 1.597 H11 7KZ 35 7KZ H12 H12 H 0 1 N N N -6.383 -22.627 1.770 -3.636 6.755 -1.401 H12 7KZ 36 7KZ H13 H13 H 0 1 N N N -7.187 -21.789 0.400 -4.570 6.712 0.114 H13 7KZ 37 7KZ H14 H14 H 0 1 N N N -6.820 -23.543 0.289 -2.795 6.826 0.167 H14 7KZ 38 7KZ H15 H15 H 0 1 N N N -5.889 -21.350 -1.645 -2.245 4.906 -1.998 H15 7KZ 39 7KZ H16 H16 H 0 1 N N N -5.651 -23.127 -1.750 -1.455 4.805 -0.406 H16 7KZ 40 7KZ H18 H18 H 0 1 N N N -3.961 -21.869 -3.080 -1.390 2.614 -1.555 H18 7KZ 41 7KZ H19 H19 H 0 1 N N N -3.209 -22.826 -1.758 -3.165 2.628 -1.693 H19 7KZ 42 7KZ H20 H20 H 0 1 N N N 0.752 -21.328 -2.019 -3.518 -1.424 0.107 H20 7KZ 43 7KZ H21 H21 H 0 1 N N N 5.417 -19.006 -5.979 -0.259 -7.115 -0.300 H21 7KZ 44 7KZ H22 H22 H 0 1 N N N 3.754 -18.877 -6.646 0.438 -5.697 -1.119 H22 7KZ 45 7KZ H23 H23 H 0 1 N N N 4.269 -17.802 -5.302 0.471 -5.805 0.658 H23 7KZ 46 7KZ H24 H24 H 0 1 N N N 3.946 -22.949 -1.656 -4.954 -2.656 0.950 H24 7KZ 47 7KZ H25 H25 H 0 1 N N N 2.628 -21.929 -0.986 -4.987 -2.548 -0.827 H25 7KZ 48 7KZ H26 H26 H 0 1 N N N 2.275 -23.105 -2.297 -5.807 -3.895 -0.001 H26 7KZ 49 7KZ H27 H27 H 0 1 N N N 1.931 -18.168 -5.648 0.775 -3.903 -0.123 H27 7KZ 50 7KZ H28 H28 H 0 1 N N N -3.057 -16.699 -3.988 2.195 1.709 0.181 H28 7KZ 51 7KZ C1 C19 C 0 1 N N N ? ? ? 5.939 0.213 0.017 C1 7KZ 52 7KZ C2 C20 C 0 1 N N N ? ? ? 7.110 1.197 0.048 C2 7KZ 53 7KZ C3 C21 C 0 1 N N N ? ? ? 8.429 0.424 -0.024 C3 7KZ 54 7KZ C22 C22 C 0 1 N N N ? ? ? 9.599 1.409 0.007 C22 7KZ 55 7KZ H3 H3 H 0 1 N N N ? ? ? 6.011 -0.464 0.869 H3 7KZ 56 7KZ H17 H17 H 0 1 N N N ? ? ? 5.973 -0.363 -0.908 H17 7KZ 57 7KZ H29 H29 H 0 1 N N N ? ? ? 7.038 1.873 -0.804 H29 7KZ 58 7KZ H30 H30 H 0 1 N N N ? ? ? 7.076 1.773 0.973 H30 7KZ 59 7KZ H31 H31 H 0 1 N N N ? ? ? 8.500 -0.252 0.828 H31 7KZ 60 7KZ H32 H32 H 0 1 N N N ? ? ? 8.462 -0.151 -0.949 H32 7KZ 61 7KZ H33 H33 H 0 1 N N N ? ? ? 10.538 0.859 -0.044 H33 7KZ 62 7KZ H34 H34 H 0 1 N N N ? ? ? 9.528 2.085 -0.845 H34 7KZ 63 7KZ H35 H35 H 0 1 N N N ? ? ? 9.565 1.985 0.932 H35 7KZ 64 # # 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 7KZ C5 C4 SING N N 1 7KZ C5 N SING N N 2 7KZ C19 O1 SING N N 3 7KZ N4 C6 DOUB Y N 4 7KZ N4 C21 SING Y N 5 7KZ C20 C21 DOUB Y N 6 7KZ C20 C18 SING Y N 7 7KZ N C6 SING N N 8 7KZ O1 C18 SING N N 9 7KZ C6 N1 SING Y N 10 7KZ C21 C14 SING Y N 11 7KZ C18 C16 DOUB Y N 12 7KZ N1 C7 DOUB Y N 13 7KZ C14 C7 SING Y N 14 7KZ C14 C15 DOUB Y N 15 7KZ C16 O SING N N 16 7KZ C16 C15 SING Y N 17 7KZ C7 N2 SING N N 18 7KZ O C17 SING N N 19 7KZ C13 C8 SING N N 20 7KZ C13 C12 SING N N 21 7KZ N2 C8 SING N N 22 7KZ C8 C9 SING N N 23 7KZ C12 N3 SING N N 24 7KZ C9 C10 SING N N 25 7KZ N3 C10 SING N N 26 7KZ N3 C11 SING N N 27 7KZ C4 H1 SING N N 28 7KZ C4 H2 SING N N 29 7KZ C5 H4 SING N N 30 7KZ C5 H5 SING N N 31 7KZ C8 H6 SING N N 32 7KZ N2 H7 SING N N 33 7KZ C9 H8 SING N N 34 7KZ C9 H9 SING N N 35 7KZ C10 H10 SING N N 36 7KZ C10 H11 SING N N 37 7KZ C11 H12 SING N N 38 7KZ C11 H13 SING N N 39 7KZ C11 H14 SING N N 40 7KZ C12 H15 SING N N 41 7KZ C12 H16 SING N N 42 7KZ C13 H18 SING N N 43 7KZ C13 H19 SING N N 44 7KZ C15 H20 SING N N 45 7KZ C19 H21 SING N N 46 7KZ C19 H22 SING N N 47 7KZ C19 H23 SING N N 48 7KZ C17 H24 SING N N 49 7KZ C17 H25 SING N N 50 7KZ C17 H26 SING N N 51 7KZ C20 H27 SING N N 52 7KZ N H28 SING N N 53 7KZ C4 C1 SING N N 54 7KZ C1 C2 SING N N 55 7KZ C2 C3 SING N N 56 7KZ C3 C22 SING N N 57 7KZ C1 H3 SING N N 58 7KZ C1 H17 SING N N 59 7KZ C2 H29 SING N N 60 7KZ C2 H30 SING N N 61 7KZ C3 H31 SING N N 62 7KZ C3 H32 SING N N 63 7KZ C22 H33 SING N N 64 7KZ C22 H34 SING N N 65 7KZ C22 H35 SING N N 66 # # 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 7KZ SMILES ACDLabs 12.01 "C(CCCC)CNc3nc(NC1CCN(C)CC1)c2cc(c(OC)cc2n3)OC" 7KZ InChI InChI 1.03 "InChI=1S/C22H35N5O2/c1-5-6-7-8-11-23-22-25-18-15-20(29-4)19(28-3)14-17(18)21(26-22)24-16-9-12-27(2)13-10-16/h14-16H,5-13H2,1-4H3,(H2,23,24,25,26)" 7KZ InChIKey InChI 1.03 ZYNUWSFRZCRKSN-UHFFFAOYSA-N 7KZ SMILES_CANONICAL CACTVS 3.385 "CCCCCCNc1nc(NC2CCN(C)CC2)c3cc(OC)c(OC)cc3n1" 7KZ SMILES CACTVS 3.385 "CCCCCCNc1nc(NC2CCN(C)CC2)c3cc(OC)c(OC)cc3n1" 7KZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)C)OC)OC" 7KZ SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCNc1nc2cc(c(cc2c(n1)NC3CCN(CC3)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 7KZ "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-hexyl-6,7-dimethoxy-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine" 7KZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}2-hexyl-6,7-dimethoxy-~{N}4-(1-methylpiperidin-4-yl)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 7KZ "Create component" 2016-11-07 RCSB 7KZ "Modify name" 2016-12-08 RCSB 7KZ "Initial release" 2016-12-21 RCSB 7KZ "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7KZ _pdbx_chem_comp_synonyms.name "N~2~-hexyl-6,7-dimethoxy-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##