data_H0T # _chem_comp.id H0T _chem_comp.name "[2-azanyl-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H28 N6 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-29 _chem_comp.pdbx_modified_date 2018-11-16 _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 528.625 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H0T _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 5OD7 _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 H0T C1 C1 C 0 1 Y N N -1.270 34.098 25.195 -0.244 -0.146 1.444 C1 H0T 1 H0T C2 C2 C 0 1 N N N -2.891 33.564 23.388 -2.152 -0.798 -0.070 C2 H0T 2 H0T O4 O1 O 0 1 N N N -3.195 34.621 22.898 -1.415 -1.483 -0.750 O4 H0T 3 H0T C7 C3 C 0 1 Y N N -2.171 34.993 25.759 0.633 -1.005 0.775 C7 H0T 4 H0T C9 C4 C 0 1 Y N N 0.334 34.581 26.958 1.571 0.527 2.931 C9 H0T 5 H0T C11 C5 C 0 1 Y N N -1.801 35.665 26.904 1.952 -1.085 1.189 C11 H0T 6 H0T C12 C6 C 0 1 Y N N -0.546 35.453 27.491 2.409 -0.313 2.269 C12 H0T 7 H0T C13 C7 C 0 1 Y N N 0.495 32.410 24.125 -1.886 1.524 2.768 C13 H0T 8 H0T C15 C8 C 0 1 Y N N -2.696 36.673 27.499 2.889 -1.994 0.485 C15 H0T 9 H0T C16 C9 C 0 1 N N N -5.089 32.557 22.788 -4.165 -1.456 -1.426 C16 H0T 10 H0T C19 C10 C 0 1 Y N N -5.796 31.324 23.265 -5.626 -1.095 -1.346 C19 H0T 11 H0T C20 C11 C 0 1 Y N N -7.110 30.924 23.131 -6.705 -1.485 -2.120 C20 H0T 12 H0T C21 C12 C 0 1 Y N N -7.527 29.727 23.660 -7.970 -1.005 -1.838 C21 H0T 13 H0T C22 C13 C 0 1 Y N N -6.624 28.927 24.324 -8.158 -0.135 -0.780 C22 H0T 14 H0T C24 C14 C 0 1 Y N N -3.666 36.360 28.439 2.663 -3.369 0.485 C24 H0T 15 H0T C27 C15 C 0 1 Y N N -3.309 38.984 27.598 4.868 -2.326 -0.833 C27 H0T 16 H0T C33 C16 C 0 1 N N N -3.387 38.648 24.178 1.820 1.396 -0.393 C33 H0T 17 H0T C34 C17 C 0 1 N N N -3.485 39.315 22.807 1.536 2.847 -0.798 C34 H0T 18 H0T N3 N1 N 0 1 N N N -3.750 32.540 23.364 -3.470 -0.747 -0.346 N3 H0T 19 H0T C5 C18 C 0 1 Y N N -1.573 33.384 24.023 -1.602 -0.017 1.065 C5 H0T 20 H0T C6 C19 C 0 1 Y N N -0.008 33.890 25.796 0.227 0.632 2.536 C6 H0T 21 H0T N8 N2 N 0 1 Y N N -0.676 32.555 23.534 -2.367 0.819 1.749 N8 H0T 22 H0T N10 N3 N 0 1 Y N N 0.825 33.034 25.230 -0.628 1.446 3.161 N10 H0T 23 H0T N14 N4 N 0 1 N N N 1.405 31.544 23.569 -2.738 2.381 3.442 N14 H0T 24 H0T C17 C20 C 0 1 N N N -3.546 31.202 23.920 -4.485 0.027 0.376 C17 H0T 25 H0T C18 C21 C 0 1 Y N N -4.892 30.524 23.926 -5.814 -0.226 -0.289 C18 H0T 26 H0T C23 C22 C 0 1 Y N N -5.311 29.321 24.455 -7.081 0.254 -0.007 C23 H0T 27 H0T C25 C23 C 0 1 Y N N -4.456 37.364 28.947 3.538 -4.210 -0.172 C25 H0T 28 H0T C26 C24 C 0 1 Y N N -4.277 38.668 28.530 4.639 -3.690 -0.829 C26 H0T 29 H0T C28 C25 C 0 1 Y N N -2.506 37.999 27.079 3.996 -1.475 -0.184 C28 H0T 30 H0T S29 S1 S 0 1 N N N -1.296 38.464 25.868 4.286 0.263 -0.196 S29 H0T 31 H0T O30 O2 O 0 1 N N N -1.179 39.867 25.933 4.134 0.704 1.146 O30 H0T 32 H0T O31 O3 O 0 1 N N N -0.172 37.623 25.924 5.472 0.467 -0.951 O31 H0T 33 H0T N32 N5 N 0 1 N N N -2.012 38.186 24.407 3.056 0.959 -1.059 N32 H0T 34 H0T N35 N6 N 0 1 N N N -2.980 38.393 21.788 1.521 2.949 -2.263 N35 H0T 35 H0T C36 C26 C 0 1 N N N -1.546 38.173 21.992 2.834 2.616 -2.834 C36 H0T 36 H0T C37 C27 C 0 1 N N N -1.318 37.467 23.328 3.171 1.156 -2.512 C37 H0T 37 H0T C38 C28 C 0 1 N N N -3.236 38.933 20.451 1.084 4.283 -2.694 C38 H0T 38 H0T H1 H1 H 0 1 N N N -3.139 35.158 25.310 0.285 -1.601 -0.056 H1 H0T 39 H0T H2 H2 H 0 1 N N N 1.294 34.420 27.426 1.939 1.114 3.761 H2 H0T 40 H0T H3 H3 H 0 1 N N N -0.279 35.997 28.385 3.441 -0.389 2.578 H3 H0T 41 H0T H4 H4 H 0 1 N N N -5.026 32.554 21.690 -4.042 -2.531 -1.301 H4 H0T 42 H0T H5 H5 H 0 1 N N N -5.631 33.454 23.122 -3.760 -1.147 -2.390 H5 H0T 43 H0T H6 H6 H 0 1 N N N -7.813 31.555 22.608 -6.559 -2.164 -2.947 H6 H0T 44 H0T H7 H7 H 0 1 N N N -8.556 29.415 23.556 -8.811 -1.309 -2.443 H7 H0T 45 H0T H8 H8 H 0 1 N N N -6.947 27.986 24.744 -9.146 0.241 -0.559 H8 H0T 46 H0T H9 H9 H 0 1 N N N -3.799 35.340 28.768 1.804 -3.776 0.999 H9 H0T 47 H0T H10 H10 H 0 1 N N N -3.183 40.007 27.277 5.729 -1.926 -1.348 H10 H0T 48 H0T H11 H11 H 0 1 N N N -3.664 39.373 24.958 1.945 1.336 0.688 H11 H0T 49 H0T H12 H12 H 0 1 N N N -4.073 37.789 24.216 0.992 0.758 -0.702 H12 H0T 50 H0T H13 H13 H 0 1 N N N -2.883 40.236 22.801 0.567 3.151 -0.403 H13 H0T 51 H0T H14 H14 H 0 1 N N N -4.535 39.562 22.592 2.313 3.496 -0.395 H14 H0T 52 H0T H15 H15 H 0 1 N N N 1.013 31.130 22.748 -2.408 2.908 4.186 H15 H0T 53 H0T H16 H16 H 0 1 N N N 2.236 32.045 23.326 -3.667 2.454 3.171 H16 H0T 54 H0T H17 H17 H 0 1 N N N -2.839 30.636 23.295 -4.525 -0.296 1.416 H17 H0T 55 H0T H18 H18 H 0 1 N N N -3.153 31.274 24.945 -4.244 1.089 0.327 H18 H0T 56 H0T H19 H19 H 0 1 N N N -4.607 28.686 24.973 -7.228 0.934 0.819 H19 H0T 57 H0T H20 H20 H 0 1 N N N -5.219 37.132 29.675 3.364 -5.276 -0.172 H20 H0T 58 H0T H21 H21 H 0 1 N N N -4.901 39.449 28.938 5.324 -4.352 -1.338 H21 H0T 59 H0T H23 H23 H 0 1 N N N -1.152 37.548 21.177 2.806 2.753 -3.914 H23 H0T 60 H0T H24 H24 H 0 1 N N N -1.025 39.142 21.997 3.594 3.268 -2.403 H24 H0T 61 H0T H25 H25 H 0 1 N N N -1.707 36.440 23.267 4.190 0.937 -2.832 H25 H0T 62 H0T H26 H26 H 0 1 N N N -0.240 37.439 23.545 2.473 0.497 -3.027 H26 H0T 63 H0T H27 H27 H 0 1 N N N -4.317 39.090 20.319 1.009 4.308 -3.781 H27 H0T 64 H0T H28 H28 H 0 1 N N N -2.709 39.892 20.336 0.110 4.504 -2.258 H28 H0T 65 H0T H29 H29 H 0 1 N N N -2.874 38.223 19.693 1.808 5.028 -2.363 H29 H0T 66 # 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 H0T C38 N35 SING N N 1 H0T N35 C36 SING N N 2 H0T N35 C34 SING N N 3 H0T C36 C37 SING N N 4 H0T C16 C19 SING N N 5 H0T C16 N3 SING N N 6 H0T C34 C33 SING N N 7 H0T O4 C2 DOUB N N 8 H0T C20 C19 DOUB Y N 9 H0T C20 C21 SING Y N 10 H0T C19 C18 SING Y N 11 H0T C37 N32 SING N N 12 H0T N3 C2 SING N N 13 H0T N3 C17 SING N N 14 H0T C2 C5 SING N N 15 H0T N8 C5 DOUB Y N 16 H0T N8 C13 SING Y N 17 H0T N14 C13 SING N N 18 H0T C21 C22 DOUB Y N 19 H0T C17 C18 SING N N 20 H0T C18 C23 DOUB Y N 21 H0T C5 C1 SING Y N 22 H0T C13 N10 DOUB Y N 23 H0T C33 N32 SING N N 24 H0T C22 C23 SING Y N 25 H0T N32 S29 SING N N 26 H0T C1 C7 DOUB Y N 27 H0T C1 C6 SING Y N 28 H0T N10 C6 SING Y N 29 H0T C7 C11 SING Y N 30 H0T C6 C9 DOUB Y N 31 H0T S29 O31 DOUB N N 32 H0T S29 O30 DOUB N N 33 H0T S29 C28 SING N N 34 H0T C11 C12 DOUB Y N 35 H0T C11 C15 SING N N 36 H0T C9 C12 SING Y N 37 H0T C28 C15 DOUB Y N 38 H0T C28 C27 SING Y N 39 H0T C15 C24 SING Y N 40 H0T C27 C26 DOUB Y N 41 H0T C24 C25 DOUB Y N 42 H0T C26 C25 SING Y N 43 H0T C7 H1 SING N N 44 H0T C9 H2 SING N N 45 H0T C12 H3 SING N N 46 H0T C16 H4 SING N N 47 H0T C16 H5 SING N N 48 H0T C20 H6 SING N N 49 H0T C21 H7 SING N N 50 H0T C22 H8 SING N N 51 H0T C24 H9 SING N N 52 H0T C27 H10 SING N N 53 H0T C33 H11 SING N N 54 H0T C33 H12 SING N N 55 H0T C34 H13 SING N N 56 H0T C34 H14 SING N N 57 H0T N14 H15 SING N N 58 H0T N14 H16 SING N N 59 H0T C17 H17 SING N N 60 H0T C17 H18 SING N N 61 H0T C23 H19 SING N N 62 H0T C25 H20 SING N N 63 H0T C26 H21 SING N N 64 H0T C36 H23 SING N N 65 H0T C36 H24 SING N N 66 H0T C37 H25 SING N N 67 H0T C37 H26 SING N N 68 H0T C38 H27 SING N N 69 H0T C38 H28 SING N N 70 H0T C38 H29 SING N N 71 # 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 H0T InChI InChI 1.03 "InChI=1S/C28H28N6O3S/c1-32-12-14-34(15-13-32)38(36,37)25-9-5-4-8-22(25)19-10-11-24-23(16-19)26(31-28(29)30-24)27(35)33-17-20-6-2-3-7-21(20)18-33/h2-11,16H,12-15,17-18H2,1H3,(H2,29,30,31)" H0T InChIKey InChI 1.03 XSLSHMZZJCYUEM-UHFFFAOYSA-N H0T SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)[S](=O)(=O)c2ccccc2c3ccc4nc(N)nc(C(=O)N5Cc6ccccc6C5)c4c3" H0T SMILES CACTVS 3.385 "CN1CCN(CC1)[S](=O)(=O)c2ccccc2c3ccc4nc(N)nc(C(=O)N5Cc6ccccc6C5)c4c3" H0T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)S(=O)(=O)c2ccccc2c3ccc4c(c3)c(nc(n4)N)C(=O)N5Cc6ccccc6C5" H0T SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)S(=O)(=O)c2ccccc2c3ccc4c(c3)c(nc(n4)N)C(=O)N5Cc6ccccc6C5" # 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 H0T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[2-azanyl-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H0T "Create component" 2018-10-29 EBI H0T "Initial release" 2018-11-21 RCSB #