data_HRY # _chem_comp.id HRY _chem_comp.name "5-(4-{[(3-chlorophenyl)methyl]amino}-2-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}quinazolin-6-yl)-1-methylpyridin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H34 Cl N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-19 _chem_comp.pdbx_modified_date 2018-09-07 _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 532.080 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HRY _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 6E4A _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 HRY N1 N1 N 0 1 Y N N 15.912 -5.546 46.440 2.000 -0.916 0.892 N1 HRY 1 HRY N2 N2 N 0 1 Y N N 16.457 -4.421 44.451 1.108 1.189 0.463 N2 HRY 2 HRY C1 C1 C 0 1 N N N 14.293 1.775 48.811 -4.709 -3.855 -1.700 C1 HRY 3 HRY C2 C2 C 0 1 N N N 14.771 0.575 48.308 -3.507 -3.259 -1.466 C2 HRY 4 HRY C3 C3 C 0 1 N N N 14.288 -0.624 48.734 -2.953 -3.316 -0.169 C3 HRY 5 HRY C4 C4 C 0 1 N N N 13.229 -0.670 49.631 -3.625 -3.964 0.827 C4 HRY 6 HRY C5 C5 C 0 1 N N N 11.658 0.361 51.098 -5.525 -5.244 1.664 C5 HRY 7 HRY C6 C6 C 0 1 Y N N 14.756 -1.929 48.149 -1.645 -2.674 0.111 C6 HRY 8 HRY C7 C7 C 0 1 Y N N 14.614 -3.121 48.900 -0.544 -3.465 0.471 C7 HRY 9 HRY C8 C8 C 0 1 Y N N 15.041 -4.302 48.318 0.666 -2.900 0.732 C8 HRY 10 HRY O O1 O 0 1 N N N 12.709 2.773 50.227 -6.450 -5.047 -0.849 O HRY 11 HRY C C9 C 0 1 N N N 13.261 1.719 49.751 -5.371 -4.514 -0.649 C HRY 12 HRY N N3 N 0 1 N N N 12.741 0.499 50.118 -4.821 -4.554 0.580 N HRY 13 HRY C20 C10 C 0 1 Y N N 15.187 -1.978 46.877 -1.519 -1.297 0.015 C20 HRY 14 HRY C19 C11 C 0 1 Y N N 15.660 -3.170 46.319 -0.283 -0.703 0.280 C19 HRY 15 HRY C9 C12 C 0 1 Y N N 15.554 -4.336 47.030 0.823 -1.510 0.642 C9 HRY 16 HRY C10 C13 C 0 1 Y N N 16.319 -5.593 45.183 2.121 0.395 0.800 C10 HRY 17 HRY N4 N4 N 0 1 N N N 16.768 -6.767 44.573 3.352 0.967 1.065 N4 HRY 18 HRY C21 C14 C 0 1 N N N 17.132 -6.826 43.145 3.814 1.773 -0.073 C21 HRY 19 HRY C22 C15 C 0 1 N N N 15.716 -7.162 42.520 5.137 2.451 0.289 C22 HRY 20 HRY N5 N5 N 0 1 N N N 15.149 -8.469 43.071 6.129 1.426 0.642 N5 HRY 21 HRY C23 C16 C 0 1 N N N 13.730 -8.853 42.812 6.441 0.575 -0.514 C23 HRY 22 HRY C24 C17 C 0 1 N N N 13.481 -9.004 41.341 7.646 -0.310 -0.186 C24 HRY 23 HRY N6 N6 N 0 1 N N N 12.200 -9.607 40.917 7.957 -1.161 -1.342 N6 HRY 24 HRY C25 C18 C 0 1 N N N 10.940 -8.923 41.355 9.241 -1.850 -1.158 C25 HRY 25 HRY C26 C19 C 0 1 N N N 12.274 -9.521 39.432 6.876 -2.123 -1.594 C26 HRY 26 HRY C27 C20 C 0 1 N N N 15.265 -8.481 44.556 5.667 0.620 1.781 C27 HRY 27 HRY C28 C21 C 0 1 N N N 16.607 -8.111 45.150 4.344 -0.058 1.418 C28 HRY 28 HRY C11 C22 C 0 1 Y N N 16.132 -3.223 44.983 -0.094 0.701 0.197 C11 HRY 29 HRY N3 N7 N 0 1 N N N 16.257 -2.128 44.202 -1.135 1.535 -0.150 N3 HRY 30 HRY C12 C23 C 0 1 N N N 16.539 -2.322 42.783 -0.919 2.982 -0.229 C12 HRY 31 HRY C13 C24 C 0 1 Y N N 15.273 -2.173 41.917 -2.205 3.661 -0.625 C13 HRY 32 HRY C18 C25 C 0 1 Y N N 14.018 -1.905 42.469 -3.093 4.080 0.348 C18 HRY 33 HRY C17 C26 C 0 1 Y N N 12.848 -1.764 41.717 -4.273 4.703 -0.016 C17 HRY 34 HRY CL CL1 CL 0 0 N N N 11.260 -1.419 42.554 -5.389 5.230 1.205 CL HRY 35 HRY C14 C27 C 0 1 Y N N 15.354 -2.327 40.537 -2.493 3.869 -1.961 C14 HRY 36 HRY C15 C28 C 0 1 Y N N 14.197 -2.189 39.760 -3.669 4.498 -2.325 C15 HRY 37 HRY C16 C29 C 0 1 Y N N 12.965 -1.909 40.344 -4.564 4.906 -1.354 C16 HRY 38 HRY H1 H1 H 0 1 N N N 14.704 2.720 48.488 -5.152 -3.819 -2.684 H1 HRY 39 HRY H2 H2 H 0 1 N N N 15.548 0.592 47.558 -2.985 -2.749 -2.262 H2 HRY 40 HRY H3 H3 H 0 1 N N N 12.803 -1.615 49.934 -3.202 -4.007 1.819 H3 HRY 41 HRY H4 H4 H 0 1 N N N 11.334 1.358 51.430 -6.181 -4.540 2.177 H4 HRY 42 HRY H5 H5 H 0 1 N N N 10.810 -0.165 50.635 -6.118 -6.059 1.251 H5 HRY 43 HRY H6 H6 H 0 1 N N N 12.018 -0.214 51.964 -4.798 -5.644 2.371 H6 HRY 44 HRY H7 H7 H 0 1 N N N 14.187 -3.109 49.892 -0.659 -4.536 0.541 H7 HRY 45 HRY H8 H8 H 0 1 N N N 14.973 -5.221 48.882 1.505 -3.522 1.008 H8 HRY 46 HRY H9 H9 H 0 1 N N N 15.168 -1.081 46.275 -2.368 -0.690 -0.263 H9 HRY 47 HRY H10 H10 H 0 1 N N N 17.867 -7.619 42.943 3.961 1.128 -0.940 H10 HRY 48 HRY H11 H11 H 0 1 N N N 17.521 -5.863 42.782 3.068 2.533 -0.308 H11 HRY 49 HRY H12 H12 H 0 1 N N N 15.821 -7.251 41.429 5.497 3.027 -0.564 H12 HRY 50 HRY H13 H13 H 0 1 N N N 15.019 -6.344 42.756 4.984 3.117 1.139 H13 HRY 51 HRY H15 H15 H 0 1 N N N 13.066 -8.073 43.212 5.581 -0.053 -0.745 H15 HRY 52 HRY H16 H16 H 0 1 N N N 13.517 -9.808 43.314 6.675 1.202 -1.374 H16 HRY 53 HRY H17 H17 H 0 1 N N N 14.289 -9.630 40.934 8.506 0.318 0.045 H17 HRY 54 HRY H18 H18 H 0 1 N N N 13.535 -8.000 40.894 7.412 -0.937 0.675 H18 HRY 55 HRY H20 H20 H 0 1 N N N 10.858 -8.971 42.451 9.194 -2.475 -0.266 H20 HRY 56 HRY H21 H21 H 0 1 N N N 10.964 -7.871 41.035 9.448 -2.473 -2.028 H21 HRY 57 HRY H22 H22 H 0 1 N N N 10.073 -9.425 40.900 10.036 -1.113 -1.042 H22 HRY 58 HRY H23 H23 H 0 1 N N N 11.359 -9.947 38.994 5.950 -1.583 -1.797 H23 HRY 59 HRY H24 H24 H 0 1 N N N 12.369 -8.468 39.130 7.132 -2.740 -2.455 H24 HRY 60 HRY H25 H25 H 0 1 N N N 13.149 -10.085 39.075 6.742 -2.758 -0.719 H25 HRY 61 HRY H26 H26 H 0 1 N N N 14.522 -7.773 44.951 6.413 -0.140 2.015 H26 HRY 62 HRY H27 H27 H 0 1 N N N 15.021 -9.497 44.898 5.520 1.264 2.647 H27 HRY 63 HRY H28 H28 H 0 1 N N N 16.575 -8.084 46.249 3.984 -0.634 2.271 H28 HRY 64 HRY H29 H29 H 0 1 N N N 17.403 -8.796 44.823 4.497 -0.724 0.568 H29 HRY 65 HRY H30 H30 H 0 1 N N N 17.002 -1.578 44.580 -2.010 1.164 -0.342 H30 HRY 66 HRY H31 H31 H 0 1 N N N 16.952 -3.331 42.638 -0.596 3.355 0.743 H31 HRY 67 HRY H32 H32 H 0 1 N N N 17.279 -1.574 42.462 -0.151 3.194 -0.973 H32 HRY 68 HRY H33 H33 H 0 1 N N N 13.947 -1.800 43.542 -2.866 3.920 1.391 H33 HRY 69 HRY H34 H34 H 0 1 N N N 16.301 -2.551 40.069 -1.798 3.542 -2.720 H34 HRY 70 HRY H35 H35 H 0 1 N N N 14.262 -2.302 38.688 -3.896 4.657 -3.369 H35 HRY 71 HRY H36 H36 H 0 1 N N N 12.090 -1.804 39.720 -5.483 5.397 -1.638 H36 HRY 72 # 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 HRY C26 N6 SING N N 1 HRY C15 C16 DOUB Y N 2 HRY C15 C14 SING Y N 3 HRY C16 C17 SING Y N 4 HRY C14 C13 DOUB Y N 5 HRY N6 C24 SING N N 6 HRY N6 C25 SING N N 7 HRY C24 C23 SING N N 8 HRY C17 C18 DOUB Y N 9 HRY C17 CL SING N N 10 HRY C13 C18 SING Y N 11 HRY C13 C12 SING N N 12 HRY C22 N5 SING N N 13 HRY C22 C21 SING N N 14 HRY C12 N3 SING N N 15 HRY C23 N5 SING N N 16 HRY N5 C27 SING N N 17 HRY C21 N4 SING N N 18 HRY N3 C11 SING N N 19 HRY N2 C11 DOUB Y N 20 HRY N2 C10 SING Y N 21 HRY C27 C28 SING N N 22 HRY N4 C28 SING N N 23 HRY N4 C10 SING N N 24 HRY C11 C19 SING Y N 25 HRY C10 N1 DOUB Y N 26 HRY C19 C20 DOUB Y N 27 HRY C19 C9 SING Y N 28 HRY N1 C9 SING Y N 29 HRY C20 C6 SING Y N 30 HRY C9 C8 DOUB Y N 31 HRY C6 C3 SING N N 32 HRY C6 C7 DOUB Y N 33 HRY C2 C3 SING N N 34 HRY C2 C1 DOUB N N 35 HRY C8 C7 SING Y N 36 HRY C3 C4 DOUB N N 37 HRY C1 C SING N N 38 HRY C4 N SING N N 39 HRY C N SING N N 40 HRY C O DOUB N N 41 HRY N C5 SING N N 42 HRY C1 H1 SING N N 43 HRY C2 H2 SING N N 44 HRY C4 H3 SING N N 45 HRY C5 H4 SING N N 46 HRY C5 H5 SING N N 47 HRY C5 H6 SING N N 48 HRY C7 H7 SING N N 49 HRY C8 H8 SING N N 50 HRY C20 H9 SING N N 51 HRY C21 H10 SING N N 52 HRY C21 H11 SING N N 53 HRY C22 H12 SING N N 54 HRY C22 H13 SING N N 55 HRY C23 H15 SING N N 56 HRY C23 H16 SING N N 57 HRY C24 H17 SING N N 58 HRY C24 H18 SING N N 59 HRY C25 H20 SING N N 60 HRY C25 H21 SING N N 61 HRY C25 H22 SING N N 62 HRY C26 H23 SING N N 63 HRY C26 H24 SING N N 64 HRY C26 H25 SING N N 65 HRY C27 H26 SING N N 66 HRY C27 H27 SING N N 67 HRY C28 H28 SING N N 68 HRY C28 H29 SING N N 69 HRY N3 H30 SING N N 70 HRY C12 H31 SING N N 71 HRY C12 H32 SING N N 72 HRY C18 H33 SING N N 73 HRY C14 H34 SING N N 74 HRY C15 H35 SING N N 75 HRY C16 H36 SING N N 76 # 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 HRY SMILES ACDLabs 12.01 "n3c2ccc(C=1C=CC(=O)N(C=1)C)cc2c(nc3N4CCN(CC4)CCN(C)C)NCc5cc(Cl)ccc5" HRY InChI InChI 1.03 "InChI=1S/C29H34ClN7O/c1-34(2)11-12-36-13-15-37(16-14-36)29-32-26-9-7-22(23-8-10-27(38)35(3)20-23)18-25(26)28(33-29)31-19-21-5-4-6-24(30)17-21/h4-10,17-18,20H,11-16,19H2,1-3H3,(H,31,32,33)" HRY InChIKey InChI 1.03 POKZINYHLOHGEB-UHFFFAOYSA-N HRY SMILES_CANONICAL CACTVS 3.385 "CN(C)CCN1CCN(CC1)c2nc(NCc3cccc(Cl)c3)c4cc(ccc4n2)C5=CN(C)C(=O)C=C5" HRY SMILES CACTVS 3.385 "CN(C)CCN1CCN(CC1)c2nc(NCc3cccc(Cl)c3)c4cc(ccc4n2)C5=CN(C)C(=O)C=C5" HRY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1C=C(C=CC1=O)c2ccc3c(c2)c(nc(n3)N4CCN(CC4)CCN(C)C)NCc5cccc(c5)Cl" HRY SMILES "OpenEye OEToolkits" 2.0.6 "CN1C=C(C=CC1=O)c2ccc3c(c2)c(nc(n3)N4CCN(CC4)CCN(C)C)NCc5cccc(c5)Cl" # 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 HRY "SYSTEMATIC NAME" ACDLabs 12.01 "5-(4-{[(3-chlorophenyl)methyl]amino}-2-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}quinazolin-6-yl)-1-methylpyridin-2(1H)-one" HRY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[4-[(3-chlorophenyl)methylamino]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]quinazolin-6-yl]-1-methyl-pyridin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HRY "Create component" 2018-07-19 RCSB HRY "Initial release" 2018-09-12 RCSB #