data_Q8T # _chem_comp.id Q8T _chem_comp.name "11,15-dimethyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H34 N8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-26 _chem_comp.pdbx_modified_date 2020-05-29 _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 478.590 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q8T _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 6Z52 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 Q8T C4 C1 C 0 1 N N N -2.037 0.849 18.033 1.388 -4.168 -0.799 C4 Q8T 1 Q8T C5 C2 C 0 1 N N N -2.200 -1.568 17.499 0.018 -5.051 1.227 C5 Q8T 2 Q8T C6 C3 C 0 1 N N N -4.190 -0.267 18.180 -0.749 -3.158 -0.289 C6 Q8T 3 Q8T N1 N1 N 0 1 N N N -2.126 1.929 14.377 4.187 -1.768 -0.317 N1 Q8T 4 Q8T C7 C4 C 0 1 N N N -5.082 -1.397 17.690 -1.827 -2.794 0.730 C7 Q8T 5 Q8T C8 C5 C 0 1 Y N N -6.624 -0.075 16.374 -1.910 -0.400 0.324 C8 Q8T 6 Q8T N2 N2 N 0 1 N N N -2.866 -0.350 17.929 0.153 -4.125 0.097 N2 Q8T 7 Q8T C9 C6 C 0 1 Y N N -5.635 0.193 15.443 -0.609 -0.318 0.412 C9 Q8T 8 Q8T C10 C7 C 0 1 Y N N -5.884 1.070 14.401 0.015 0.939 0.385 C10 Q8T 9 Q8T C11 C8 C 0 1 Y N N -7.141 1.646 14.277 -0.731 2.069 0.321 C11 Q8T 10 Q8T C12 C9 C 0 1 Y N N -8.133 1.372 15.206 -2.109 1.982 0.225 C12 Q8T 11 Q8T N3 N3 N 0 1 N N N -8.911 0.131 17.216 -4.129 0.581 0.152 N3 Q8T 12 Q8T C13 C10 C 0 1 Y N N -7.897 0.487 16.256 -2.766 0.719 0.290 C13 Q8T 13 Q8T C14 C11 C 0 1 N N N -8.757 0.734 18.540 -4.842 1.337 1.191 C14 Q8T 14 Q8T C15 C12 C 0 1 N N N -9.713 0.111 19.524 -6.347 1.095 1.051 C15 Q8T 15 Q8T N4 N4 N 0 1 N N N -11.093 0.256 19.075 -6.785 1.508 -0.290 N4 Q8T 16 Q8T C1 C13 C 0 1 N N N -1.620 3.302 14.259 4.646 -0.922 -1.425 C1 Q8T 17 Q8T C24 C14 C 0 1 N N N -1.764 1.142 13.199 4.088 -0.898 0.825 C24 Q8T 18 Q8T C23 C15 C 0 1 Y N N -2.262 1.515 11.812 4.543 0.579 0.529 C23 Q8T 19 Q8T C25 C16 C 0 1 Y N N -3.650 1.619 11.497 3.720 1.694 0.277 C25 Q8T 20 Q8T C21 C17 C 0 1 Y N N -3.762 1.787 10.135 4.587 2.800 0.029 C21 Q8T 21 Q8T N8 N5 N 0 1 Y N N -2.500 1.854 9.626 5.845 2.309 0.216 N8 Q8T 22 Q8T C22 C18 C 0 1 Y N N -1.608 1.692 10.637 5.803 1.013 0.582 C22 Q8T 23 Q8T N7 N6 N 0 1 Y N N -4.907 1.782 9.441 4.044 3.936 -0.404 N7 Q8T 24 Q8T C20 C19 C 0 1 Y N N -5.984 1.575 10.200 2.807 4.141 -0.448 C20 Q8T 25 Q8T N6 N7 N 0 1 Y N N -6.050 1.408 11.522 1.944 3.126 -0.253 N6 Q8T 26 Q8T C19 C20 C 0 1 Y N N -4.853 1.459 12.152 2.322 1.909 0.088 C19 Q8T 27 Q8T N5 N8 N 0 1 N N N -4.826 1.378 13.514 1.418 0.986 0.400 N5 Q8T 28 Q8T C18 C21 C 0 1 N N N -10.301 0.224 16.756 -4.566 0.994 -1.189 C18 Q8T 29 Q8T C17 C22 C 0 1 N N N -11.246 -0.384 17.772 -6.071 0.752 -1.329 C17 Q8T 30 Q8T C16 C23 C 0 1 N N N -12.021 -0.336 20.057 -8.239 1.361 -0.438 C16 Q8T 31 Q8T O2 O1 O 0 1 N N N -6.416 -0.870 17.479 -2.559 -1.696 0.267 O2 Q8T 32 Q8T O1 O2 O 0 1 N N N -4.687 0.716 18.716 -0.718 -2.605 -1.290 O1 Q8T 33 Q8T C3 C24 C 0 1 N N N -2.271 1.772 16.849 2.555 -3.601 -0.085 C3 Q8T 34 Q8T C2 C25 C 0 1 N N N -1.646 1.255 15.584 2.828 -2.210 -0.722 C2 Q8T 35 Q8T H1 H1 H 0 1 N N N -0.978 0.554 18.056 1.553 -5.274 -1.051 H1 Q8T 36 Q8T H2 H2 H 0 1 N N N -2.289 1.382 18.961 1.166 -3.628 -1.690 H2 Q8T 37 Q8T H3 H3 H 0 1 N N N -2.929 -2.391 17.462 0.452 -4.600 2.120 H3 Q8T 38 Q8T H4 H4 H 0 1 N N N -1.768 -1.416 16.499 -1.038 -5.259 1.402 H4 Q8T 39 Q8T H5 H5 H 0 1 N N N -1.399 -1.819 18.210 0.538 -5.981 1.000 H5 Q8T 40 Q8T H7 H7 H 0 1 N N N -5.114 -2.198 18.443 -2.504 -3.586 0.859 H7 Q8T 41 Q8T H8 H8 H 0 1 N N N -4.688 -1.798 16.745 -1.341 -2.549 1.745 H8 Q8T 42 Q8T H9 H9 H 0 1 N N N -4.669 -0.282 15.530 -0.006 -1.193 0.443 H9 Q8T 43 Q8T H10 H10 H 0 1 N N N -7.347 2.312 13.452 -0.317 3.055 0.311 H10 Q8T 44 Q8T H11 H11 H 0 1 N N N -9.098 1.849 15.115 -2.711 2.844 0.224 H11 Q8T 45 Q8T H12 H12 H 0 1 N N N -7.726 0.578 18.890 -4.511 1.005 2.174 H12 Q8T 46 Q8T H13 H13 H 0 1 N N N -8.962 1.813 18.471 -4.633 2.401 1.075 H13 Q8T 47 Q8T H14 H14 H 0 1 N N N -9.478 -0.959 19.626 -6.560 0.036 1.193 H14 Q8T 48 Q8T H15 H15 H 0 1 N N N -9.598 0.606 20.500 -6.880 1.677 1.802 H15 Q8T 49 Q8T H17 H17 H 0 1 N N N -1.903 3.876 15.154 3.964 -0.080 -1.545 H17 Q8T 50 Q8T H18 H18 H 0 1 N N N -0.524 3.282 14.168 5.647 -0.550 -1.208 H18 Q8T 51 Q8T H19 H19 H 0 1 N N N -2.054 3.777 13.367 4.666 -1.507 -2.345 H19 Q8T 52 Q8T H20 H20 H 0 1 N N N -2.116 0.117 13.390 3.065 -0.917 1.171 H20 Q8T 53 Q8T H21 H21 H 0 1 N N N -0.665 1.149 13.147 4.700 -1.262 1.621 H21 Q8T 54 Q8T H22 H22 H 0 1 N N N -2.268 1.999 8.664 6.649 2.818 0.140 H22 Q8T 55 Q8T H23 H23 H 0 1 N N N -0.534 1.703 10.522 6.612 0.376 0.896 H23 Q8T 56 Q8T H24 H24 H 0 1 N N N -6.927 1.538 9.675 2.379 5.046 -0.848 H24 Q8T 57 Q8T H25 H25 H 0 1 N N N -3.941 1.561 13.942 1.832 0.097 0.676 H25 Q8T 58 Q8T H26 H26 H 0 1 N N N -10.562 1.282 16.609 -4.353 2.053 -1.332 H26 Q8T 59 Q8T H27 H27 H 0 1 N N N -10.402 -0.315 15.802 -4.033 0.411 -1.941 H27 Q8T 60 Q8T H28 H28 H 0 1 N N N -12.281 -0.251 17.425 -6.280 -0.312 -1.214 H28 Q8T 61 Q8T H29 H29 H 0 1 N N N -11.027 -1.457 17.870 -6.403 1.084 -2.313 H29 Q8T 62 Q8T H30 H30 H 0 1 N N N -11.890 0.159 21.031 -8.743 1.984 0.301 H30 Q8T 63 Q8T H31 H31 H 0 1 N N N -13.056 -0.199 19.712 -8.535 1.673 -1.440 H31 Q8T 64 Q8T H32 H32 H 0 1 N N N -11.809 -1.410 20.161 -8.516 0.318 -0.285 H32 Q8T 65 Q8T H33 H33 H 0 1 N N N -1.839 2.757 17.079 2.278 -3.479 0.982 H33 Q8T 66 Q8T H34 H34 H 0 1 N N N -3.355 1.875 16.691 3.404 -4.187 -0.207 H34 Q8T 67 Q8T H35 H35 H 0 1 N N N -1.873 0.182 15.497 2.102 -1.466 -0.201 H35 Q8T 68 Q8T H36 H36 H 0 1 N N N -0.557 1.395 15.651 2.785 -2.204 -1.719 H36 Q8T 69 # # 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 Q8T N7 C21 DOUB Y N 1 Q8T N7 C20 SING Y N 2 Q8T N8 C21 SING Y N 3 Q8T N8 C22 SING Y N 4 Q8T C21 C25 SING Y N 5 Q8T C20 N6 DOUB Y N 6 Q8T C22 C23 DOUB Y N 7 Q8T C25 C23 SING Y N 8 Q8T C25 C19 DOUB Y N 9 Q8T N6 C19 SING Y N 10 Q8T C23 C24 SING N N 11 Q8T C19 N5 SING N N 12 Q8T C24 N1 SING N N 13 Q8T N5 C10 SING N N 14 Q8T C1 N1 SING N N 15 Q8T C11 C10 DOUB Y N 16 Q8T C11 C12 SING Y N 17 Q8T N1 C2 SING N N 18 Q8T C10 C9 SING Y N 19 Q8T C12 C13 DOUB Y N 20 Q8T C9 C8 DOUB Y N 21 Q8T C2 C3 SING N N 22 Q8T C13 C8 SING Y N 23 Q8T C13 N3 SING N N 24 Q8T C8 O2 SING N N 25 Q8T C18 N3 SING N N 26 Q8T C18 C17 SING N N 27 Q8T C3 C4 SING N N 28 Q8T N3 C14 SING N N 29 Q8T O2 C7 SING N N 30 Q8T C5 N2 SING N N 31 Q8T C7 C6 SING N N 32 Q8T C17 N4 SING N N 33 Q8T N2 C4 SING N N 34 Q8T N2 C6 SING N N 35 Q8T C6 O1 DOUB N N 36 Q8T C14 C15 SING N N 37 Q8T N4 C15 SING N N 38 Q8T N4 C16 SING N N 39 Q8T C4 H1 SING N N 40 Q8T C4 H2 SING N N 41 Q8T C5 H3 SING N N 42 Q8T C5 H4 SING N N 43 Q8T C5 H5 SING N N 44 Q8T C7 H7 SING N N 45 Q8T C7 H8 SING N N 46 Q8T C9 H9 SING N N 47 Q8T C11 H10 SING N N 48 Q8T C12 H11 SING N N 49 Q8T C14 H12 SING N N 50 Q8T C14 H13 SING N N 51 Q8T C15 H14 SING N N 52 Q8T C15 H15 SING N N 53 Q8T C1 H17 SING N N 54 Q8T C1 H18 SING N N 55 Q8T C1 H19 SING N N 56 Q8T C24 H20 SING N N 57 Q8T C24 H21 SING N N 58 Q8T N8 H22 SING N N 59 Q8T C22 H23 SING N N 60 Q8T C20 H24 SING N N 61 Q8T N5 H25 SING N N 62 Q8T C18 H26 SING N N 63 Q8T C18 H27 SING N N 64 Q8T C17 H28 SING N N 65 Q8T C17 H29 SING N N 66 Q8T C16 H30 SING N N 67 Q8T C16 H31 SING N N 68 Q8T C16 H32 SING N N 69 Q8T C3 H33 SING N N 70 Q8T C3 H34 SING N N 71 Q8T C2 H35 SING N N 72 Q8T C2 H36 SING N N 73 # # 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 Q8T InChI InChI 1.03 "InChI=1S/C25H34N8O2/c1-30-9-11-33(12-10-30)20-6-5-19-13-21(20)35-16-22(34)32(3)8-4-7-31(2)15-18-14-26-24-23(18)25(29-19)28-17-27-24/h5-6,13-14,17H,4,7-12,15-16H2,1-3H3,(H2,26,27,28,29)" Q8T InChIKey InChI 1.03 SOJXCMRVYOLJEH-UHFFFAOYSA-N Q8T SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2ccc3Nc4ncnc5[nH]cc(CN(C)CCCN(C)C(=O)COc2c3)c45" Q8T SMILES CACTVS 3.385 "CN1CCN(CC1)c2ccc3Nc4ncnc5[nH]cc(CN(C)CCCN(C)C(=O)COc2c3)c45" Q8T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)c2ccc3cc2OCC(=O)N(CCCN(Cc4c[nH]c5c4c(ncn5)N3)C)C" Q8T SMILES "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)c2ccc3cc2OCC(=O)N(CCCN(Cc4c[nH]c5c4c(ncn5)N3)C)C" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q8T "Create component" 2020-05-26 PDBE Q8T "Initial release" 2020-06-03 RCSB ##