data_HZ8 # _chem_comp.id HZ8 _chem_comp.name "~{N}4-ethyl-~{N}2,~{N}4-dimethyl-~{N}2-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H27 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-04 _chem_comp.pdbx_modified_date 2020-05-01 _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 313.440 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HZ8 _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 6QDH _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 HZ8 C21 C1 C 0 1 N N N 3.116 43.564 58.190 6.564 0.671 -0.200 C21 HZ8 1 HZ8 C22 C2 C 0 1 N N N 2.324 45.900 58.332 4.448 0.254 -1.299 C22 HZ8 2 HZ8 C23 C3 C 0 1 N N N 1.889 46.994 59.336 3.155 -0.561 -1.219 C23 HZ8 3 HZ8 C17 C4 C 0 1 N N N 1.315 48.249 61.893 1.272 -2.422 0.262 C17 HZ8 4 HZ8 C19 C5 C 0 1 N N N 3.078 45.848 61.125 3.254 -0.362 1.267 C19 HZ8 5 HZ8 C1 C6 C 0 1 N N N 6.790 48.745 59.083 -3.537 -2.402 -0.730 C1 HZ8 6 HZ8 N1 N1 N 0 1 Y N N 4.566 49.237 60.513 -1.161 -1.130 0.248 N1 HZ8 7 HZ8 C2 C7 C 0 1 N N N 7.475 51.152 59.379 -3.534 -2.084 1.670 C2 HZ8 8 HZ8 C3 C8 C 0 1 Y N N 5.436 50.242 60.446 -2.380 -0.612 0.252 C3 HZ8 9 HZ8 C4 C9 C 0 1 Y N N 3.402 49.351 61.197 -0.081 -0.362 0.144 C4 HZ8 10 HZ8 C5 C10 C 0 1 Y N N 3.872 51.532 61.912 -1.334 1.574 0.032 C5 HZ8 11 HZ8 C6 C11 C 0 1 Y N N 3.508 52.718 62.575 -1.440 2.967 -0.078 C6 HZ8 12 HZ8 C7 C12 C 0 1 Y N N 4.368 53.828 62.515 -2.673 3.550 -0.079 C7 HZ8 13 HZ8 C8 C13 C 0 1 Y N N 5.556 53.776 61.798 -3.829 2.784 0.028 C8 HZ8 14 HZ8 C9 C14 C 0 1 Y N N 5.951 52.631 61.122 -3.761 1.425 0.137 C9 HZ8 15 HZ8 C10 C15 C 0 1 Y N N 5.125 51.500 61.148 -2.512 0.796 0.141 C10 HZ8 16 HZ8 N N2 N 0 1 N N N 6.557 50.063 59.668 -3.492 -1.419 0.361 N HZ8 17 HZ8 C C16 C 0 1 N N N 5.896 48.593 57.884 -3.743 -1.676 -2.062 C HZ8 18 HZ8 N2 N3 N 0 1 Y N N 3.049 50.450 61.888 -0.146 0.951 0.038 N2 HZ8 19 HZ8 N6 N4 N 0 1 N N N 2.571 48.261 61.185 1.164 -0.965 0.146 N6 HZ8 20 HZ8 C18 C17 C 0 1 N N N 3.029 47.153 60.317 2.374 -0.148 0.032 C18 HZ8 21 HZ8 N7 N5 N 0 1 N N N 2.470 44.602 59.056 5.255 0.014 -0.095 N7 HZ8 22 HZ8 C20 C18 C 0 1 N N N 3.375 44.666 60.230 4.544 0.447 1.115 C20 HZ8 23 HZ8 H1 H1 H 0 1 N N N 3.208 42.623 58.752 6.424 1.745 -0.319 H1 HZ8 24 HZ8 H2 H2 H 0 1 N N N 2.499 43.398 57.295 7.141 0.478 0.704 H2 HZ8 25 HZ8 H3 H3 H 0 1 N N N 4.115 43.910 57.887 7.100 0.277 -1.064 H3 HZ8 26 HZ8 H4 H4 H 0 1 N N N 3.286 46.179 57.878 5.013 -0.048 -2.181 H4 HZ8 27 HZ8 H5 H5 H 0 1 N N N 1.563 45.799 57.545 4.206 1.314 -1.369 H5 HZ8 28 HZ8 H6 H6 H 0 1 N N N 1.706 47.942 58.809 2.550 -0.371 -2.105 H6 HZ8 29 HZ8 H7 H7 H 0 1 N N N 0.974 46.684 59.863 3.397 -1.622 -1.163 H7 HZ8 30 HZ8 H8 H8 H 0 1 N N N 1.207 49.182 62.466 1.259 -2.867 -0.733 H8 HZ8 31 HZ8 H9 H9 H 0 1 N N N 0.489 48.164 61.172 2.205 -2.678 0.763 H9 HZ8 32 HZ8 H10 H10 H 0 1 N N N 1.290 47.391 62.581 0.431 -2.803 0.841 H10 HZ8 33 HZ8 H11 H11 H 0 1 N N N 2.106 45.692 61.616 2.719 -0.029 2.157 H11 HZ8 34 HZ8 H12 H12 H 0 1 N N N 3.866 45.927 61.889 3.496 -1.420 1.362 H12 HZ8 35 HZ8 H13 H13 H 0 1 N N N 6.557 47.964 59.822 -2.599 -2.956 -0.760 H13 HZ8 36 HZ8 H14 H14 H 0 1 N N N 7.842 48.656 58.775 -4.363 -3.093 -0.562 H14 HZ8 37 HZ8 H15 H15 H 0 1 N N N 7.143 52.061 59.902 -2.717 -2.802 1.739 H15 HZ8 38 HZ8 H16 H16 H 0 1 N N N 8.485 50.881 59.721 -3.431 -1.339 2.459 H16 HZ8 39 HZ8 H17 H17 H 0 1 N N N 7.493 51.338 58.295 -4.485 -2.604 1.783 H17 HZ8 40 HZ8 H18 H18 H 0 1 N N N 2.579 52.775 63.123 -0.551 3.574 -0.162 H18 HZ8 41 HZ8 H19 H19 H 0 1 N N N 4.101 54.736 63.035 -2.753 4.624 -0.164 H19 HZ8 42 HZ8 H20 H20 H 0 1 N N N 6.189 54.650 61.766 -4.793 3.270 0.025 H20 HZ8 43 HZ8 H21 H21 H 0 1 N N N 6.886 52.612 60.581 -4.665 0.840 0.220 H21 HZ8 44 HZ8 H22 H22 H 0 1 N N N 6.057 47.605 57.429 -3.777 -2.405 -2.871 H22 HZ8 45 HZ8 H23 H23 H 0 1 N N N 4.845 48.686 58.196 -4.682 -1.122 -2.032 H23 HZ8 46 HZ8 H24 H24 H 0 1 N N N 6.131 49.378 57.150 -2.918 -0.984 -2.230 H24 HZ8 47 HZ8 H25 H25 H 0 1 N N N 3.986 47.366 59.818 2.099 0.904 -0.041 H25 HZ8 48 HZ8 H27 H27 H 0 1 N N N 3.259 43.742 60.816 4.301 1.507 1.034 H27 HZ8 49 HZ8 H28 H28 H 0 1 N N N 4.412 44.746 59.872 5.179 0.286 1.986 H28 HZ8 50 # # 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 HZ8 C C1 SING N N 1 HZ8 C21 N7 SING N N 2 HZ8 C22 N7 SING N N 3 HZ8 C22 C23 SING N N 4 HZ8 N7 C20 SING N N 5 HZ8 C1 N SING N N 6 HZ8 C23 C18 SING N N 7 HZ8 C2 N SING N N 8 HZ8 N C3 SING N N 9 HZ8 C20 C19 SING N N 10 HZ8 C18 C19 SING N N 11 HZ8 C18 N6 SING N N 12 HZ8 C3 N1 DOUB Y N 13 HZ8 C3 C10 SING Y N 14 HZ8 N1 C4 SING Y N 15 HZ8 C9 C10 DOUB Y N 16 HZ8 C9 C8 SING Y N 17 HZ8 C10 C5 SING Y N 18 HZ8 N6 C4 SING N N 19 HZ8 N6 C17 SING N N 20 HZ8 C4 N2 DOUB Y N 21 HZ8 C8 C7 DOUB Y N 22 HZ8 N2 C5 SING Y N 23 HZ8 C5 C6 DOUB Y N 24 HZ8 C7 C6 SING Y N 25 HZ8 C21 H1 SING N N 26 HZ8 C21 H2 SING N N 27 HZ8 C21 H3 SING N N 28 HZ8 C22 H4 SING N N 29 HZ8 C22 H5 SING N N 30 HZ8 C23 H6 SING N N 31 HZ8 C23 H7 SING N N 32 HZ8 C17 H8 SING N N 33 HZ8 C17 H9 SING N N 34 HZ8 C17 H10 SING N N 35 HZ8 C19 H11 SING N N 36 HZ8 C19 H12 SING N N 37 HZ8 C1 H13 SING N N 38 HZ8 C1 H14 SING N N 39 HZ8 C2 H15 SING N N 40 HZ8 C2 H16 SING N N 41 HZ8 C2 H17 SING N N 42 HZ8 C6 H18 SING N N 43 HZ8 C7 H19 SING N N 44 HZ8 C8 H20 SING N N 45 HZ8 C9 H21 SING N N 46 HZ8 C H22 SING N N 47 HZ8 C H23 SING N N 48 HZ8 C H24 SING N N 49 HZ8 C18 H25 SING N N 50 HZ8 C20 H27 SING N N 51 HZ8 C20 H28 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 HZ8 InChI InChI 1.03 "InChI=1S/C18H27N5/c1-5-22(3)17-15-8-6-7-9-16(15)19-18(20-17)23(4)14-10-12-21(2)13-11-14/h6-9,14H,5,10-13H2,1-4H3" HZ8 InChIKey InChI 1.03 SNYUVAMIFMFCIL-UHFFFAOYSA-N HZ8 SMILES_CANONICAL CACTVS 3.385 "CCN(C)c1nc(nc2ccccc12)N(C)C3CCN(C)CC3" HZ8 SMILES CACTVS 3.385 "CCN(C)c1nc(nc2ccccc12)N(C)C3CCN(C)CC3" HZ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN(C)c1c2ccccc2nc(n1)N(C)C3CCN(CC3)C" HZ8 SMILES "OpenEye OEToolkits" 2.0.6 "CCN(C)c1c2ccccc2nc(n1)N(C)C3CCN(CC3)C" # _pdbx_chem_comp_identifier.comp_id HZ8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}4-ethyl-~{N}2,~{N}4-dimethyl-~{N}2-(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 HZ8 "Create component" 2019-01-04 EBI HZ8 "Initial release" 2020-05-06 RCSB ##