data_Q7K # _chem_comp.id Q7K _chem_comp.name "11,15-dimethyl-6-(oxan-4-yloxy)-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 H32 N6 O4" _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 480.559 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q7K _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 6Z50 _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 Q7K O3 O1 O 0 1 N N N 32.146 28.781 0.581 4.079 -0.462 -0.115 O3 Q7K 1 Q7K C4 C1 C 0 1 N N N 37.114 28.641 -4.270 -2.240 -4.273 0.776 C4 Q7K 2 Q7K C5 C2 C 0 1 N N N 35.764 30.724 -4.727 -0.982 -5.132 -1.312 C5 Q7K 3 Q7K O4 O2 O 0 1 N N N 28.381 30.271 1.193 7.610 1.610 0.521 O4 Q7K 4 Q7K C6 C3 C 0 1 N N N 34.897 28.926 -3.308 -0.020 -3.476 0.288 C6 Q7K 5 Q7K N1 N1 N 0 1 N N N 39.108 30.232 -1.446 -4.367 -1.150 0.469 N1 Q7K 6 Q7K C7 C4 C 0 1 N N N 33.761 29.870 -3.001 1.163 -3.300 -0.630 C7 Q7K 7 Q7K C8 C5 C 0 1 Y N N 33.919 29.814 -0.585 1.762 -1.024 -0.199 C8 Q7K 8 Q7K N2 N2 N 0 1 N N N 35.884 29.403 -4.083 -1.049 -4.291 -0.110 N2 Q7K 9 Q7K C9 C6 C 0 1 Y N N 35.179 30.383 -0.611 0.451 -0.629 -0.301 C9 Q7K 10 Q7K C10 C7 C 0 1 Y N N 35.860 30.616 0.587 0.118 0.725 -0.374 C10 Q7K 11 Q7K C11 C8 C 0 1 Y N N 35.262 30.293 1.799 1.134 1.673 -0.364 C11 Q7K 12 Q7K C12 C9 C 0 1 Y N N 34.009 29.714 1.832 2.453 1.274 -0.273 C12 Q7K 13 Q7K N3 N3 N 0 1 N N N 37.179 31.098 0.495 -1.220 1.033 -0.452 N3 Q7K 14 Q7K C13 C10 C 0 1 Y N N 33.336 29.458 0.640 2.776 -0.072 -0.197 C13 Q7K 15 Q7K C14 C11 C 0 1 N N N 30.965 29.564 0.396 5.071 0.560 -0.232 C14 Q7K 16 Q7K C15 C12 C 0 1 N N N 30.709 30.482 1.560 6.383 -0.054 -0.730 C15 Q7K 17 Q7K N4 N4 N 0 1 Y N N 37.357 32.152 2.568 -1.354 3.328 0.104 N4 Q7K 18 Q7K C1 C13 C 0 1 N N N 39.954 29.103 -0.973 -4.544 -0.176 1.583 C1 Q7K 19 Q7K C2 C14 C 0 1 N N N 38.630 30.025 -2.824 -3.163 -1.953 0.801 C2 Q7K 20 Q7K C3 C15 C 0 1 N N N 38.020 28.693 -3.049 -3.301 -3.346 0.185 C3 Q7K 21 Q7K O1 O3 O 0 1 N N N 34.971 27.822 -2.771 -0.048 -2.922 1.371 O1 Q7K 22 Q7K O2 O4 O 0 1 N N N 33.157 29.545 -1.713 2.068 -2.344 -0.076 O2 Q7K 23 Q7K C16 C16 C 0 1 N N N 29.421 31.232 1.338 7.461 1.032 -0.778 C16 Q7K 24 Q7K C17 C17 C 0 1 N N N 28.581 29.511 0.014 6.428 2.240 1.018 C17 Q7K 25 Q7K C18 C18 C 0 1 N N N 29.793 28.636 0.127 5.309 1.202 1.138 C18 Q7K 26 Q7K C19 C19 C 0 1 Y N N 37.943 31.777 1.405 -1.921 2.171 -0.224 C19 Q7K 27 Q7K C20 C20 C 0 1 Y N N 38.193 32.720 3.452 -2.080 4.412 0.305 C20 Q7K 28 Q7K N5 N5 N 0 1 Y N N 39.490 32.972 3.344 -3.390 4.438 0.173 N5 Q7K 29 Q7K C21 C21 C 0 1 Y N N 40.021 32.598 2.160 -4.054 3.325 -0.137 C21 Q7K 30 Q7K N6 N6 N 0 1 Y N N 41.308 32.751 1.753 -5.371 3.036 -0.358 N6 Q7K 31 Q7K C22 C22 C 0 1 Y N N 41.400 32.294 0.455 -5.530 1.696 -0.590 C22 Q7K 32 Q7K C23 C23 C 0 1 Y N N 40.187 31.864 0.021 -4.326 1.086 -0.570 C23 Q7K 33 Q7K C24 C24 C 0 1 N N N 39.844 31.487 -1.385 -4.102 -0.384 -0.777 C24 Q7K 34 Q7K C25 C25 C 0 1 Y N N 39.296 32.011 1.134 -3.332 2.130 -0.318 C25 Q7K 35 Q7K H1 H1 H 0 1 N N N 36.852 27.592 -4.471 -2.645 -5.286 0.866 H1 Q7K 36 Q7K H2 H2 H 0 1 N N N 37.658 29.055 -5.132 -1.958 -3.915 1.765 H2 Q7K 37 Q7K H3 H3 H 0 1 N N N 34.784 31.161 -4.488 -1.369 -4.576 -2.166 H3 Q7K 38 Q7K H4 H4 H 0 1 N N N 36.561 31.386 -4.357 0.054 -5.414 -1.500 H4 Q7K 39 Q7K H5 H5 H 0 1 N N N 35.858 30.610 -5.817 -1.582 -6.030 -1.161 H5 Q7K 40 Q7K H7 H7 H 0 1 N N N 34.145 30.900 -2.970 1.683 -4.253 -0.745 H7 Q7K 41 Q7K H8 H8 H 0 1 N N N 32.998 29.786 -3.789 0.825 -2.949 -1.605 H8 Q7K 42 Q7K H9 H9 H 0 1 N N N 35.635 30.646 -1.554 -0.344 -1.361 -0.337 H9 Q7K 43 Q7K H10 H10 H 0 1 N N N 35.782 30.497 2.723 0.896 2.724 -0.440 H10 Q7K 44 Q7K H11 H11 H 0 1 N N N 33.553 29.461 2.778 3.238 2.016 -0.264 H11 Q7K 45 Q7K H12 H12 H 0 1 N N N 37.632 30.914 -0.378 -1.758 0.280 -0.744 H12 Q7K 46 Q7K H13 H13 H 0 1 N N N 31.099 30.191 -0.498 4.732 1.318 -0.938 H13 Q7K 47 Q7K H14 H14 H 0 1 N N N 30.633 29.890 2.484 6.695 -0.848 -0.051 H14 Q7K 48 Q7K H15 H15 H 0 1 N N N 31.539 31.198 1.651 6.236 -0.467 -1.729 H15 Q7K 49 Q7K H16 H16 H 0 1 N N N 40.287 29.300 0.057 -5.338 0.526 1.330 H16 Q7K 50 Q7K H17 H17 H 0 1 N N N 39.369 28.172 -0.997 -4.809 -0.711 2.495 H17 Q7K 51 Q7K H18 H18 H 0 1 N N N 40.831 29.002 -1.629 -3.613 0.369 1.740 H18 Q7K 52 Q7K H19 H19 H 0 1 N N N 39.484 30.136 -3.508 -2.282 -1.462 0.405 H19 Q7K 53 Q7K H20 H20 H 0 1 N N N 37.877 30.794 -3.050 -3.091 -2.036 1.880 H20 Q7K 54 Q7K H21 H21 H 0 1 N N N 37.426 28.428 -2.162 -3.163 -3.266 -0.897 H21 Q7K 55 Q7K H22 H22 H 0 1 N N N 38.827 27.958 -3.183 -4.295 -3.743 0.386 H22 Q7K 56 Q7K H23 H23 H 0 1 N N N 29.496 31.844 0.427 7.167 1.805 -1.487 H23 Q7K 57 Q7K H24 H24 H 0 1 N N N 29.213 31.882 2.200 8.407 0.592 -1.091 H24 Q7K 58 Q7K H25 H25 H 0 1 N N N 28.713 30.197 -0.836 6.631 2.670 1.999 H25 Q7K 59 Q7K H26 H26 H 0 1 N N N 27.698 28.879 -0.158 6.121 3.029 0.332 H26 Q7K 60 Q7K H27 H27 H 0 1 N N N 29.673 27.924 0.957 4.394 1.690 1.475 H27 Q7K 61 Q7K H28 H28 H 0 1 N N N 29.952 28.083 -0.810 5.600 0.434 1.855 H28 Q7K 62 Q7K H29 H29 H 0 1 N N N 37.743 33.015 4.388 -1.578 5.323 0.596 H29 Q7K 63 Q7K H30 H30 H 0 1 N N N 42.057 33.128 2.298 -6.091 3.688 -0.356 H30 Q7K 64 Q7K H31 H31 H 0 1 N N N 42.306 32.280 -0.132 -6.475 1.197 -0.756 H31 Q7K 65 Q7K H32 H32 H 0 1 N N N 40.774 31.382 -1.962 -3.115 -0.596 -1.147 H32 Q7K 66 Q7K H33 H33 H 0 1 N N N 39.227 32.283 -1.826 -4.834 -0.735 -1.524 H33 Q7K 67 # # 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 Q7K C5 N2 SING N N 1 Q7K C4 N2 SING N N 2 Q7K C4 C3 SING N N 3 Q7K N2 C6 SING N N 4 Q7K C6 C7 SING N N 5 Q7K C6 O1 DOUB N N 6 Q7K C3 C2 SING N N 7 Q7K C7 O2 SING N N 8 Q7K C2 N1 SING N N 9 Q7K O2 C8 SING N N 10 Q7K N1 C24 SING N N 11 Q7K N1 C1 SING N N 12 Q7K C24 C23 SING N N 13 Q7K C9 C8 DOUB Y N 14 Q7K C9 C10 SING Y N 15 Q7K C8 C13 SING Y N 16 Q7K C17 C18 SING N N 17 Q7K C17 O4 SING N N 18 Q7K C23 C22 DOUB Y N 19 Q7K C23 C25 SING Y N 20 Q7K C18 C14 SING N N 21 Q7K C14 O3 SING N N 22 Q7K C14 C15 SING N N 23 Q7K C22 N6 SING Y N 24 Q7K N3 C10 SING N N 25 Q7K N3 C19 SING N N 26 Q7K O3 C13 SING N N 27 Q7K C10 C11 DOUB Y N 28 Q7K C13 C12 DOUB Y N 29 Q7K C25 C19 DOUB Y N 30 Q7K C25 C21 SING Y N 31 Q7K O4 C16 SING N N 32 Q7K C16 C15 SING N N 33 Q7K C19 N4 SING Y N 34 Q7K N6 C21 SING Y N 35 Q7K C11 C12 SING Y N 36 Q7K C21 N5 DOUB Y N 37 Q7K N4 C20 DOUB Y N 38 Q7K N5 C20 SING Y N 39 Q7K C4 H1 SING N N 40 Q7K C4 H2 SING N N 41 Q7K C5 H3 SING N N 42 Q7K C5 H4 SING N N 43 Q7K C5 H5 SING N N 44 Q7K C7 H7 SING N N 45 Q7K C7 H8 SING N N 46 Q7K C9 H9 SING N N 47 Q7K C11 H10 SING N N 48 Q7K C12 H11 SING N N 49 Q7K N3 H12 SING N N 50 Q7K C14 H13 SING N N 51 Q7K C15 H14 SING N N 52 Q7K C15 H15 SING N N 53 Q7K C1 H16 SING N N 54 Q7K C1 H17 SING N N 55 Q7K C1 H18 SING N N 56 Q7K C2 H19 SING N N 57 Q7K C2 H20 SING N N 58 Q7K C3 H21 SING N N 59 Q7K C3 H22 SING N N 60 Q7K C16 H23 SING N N 61 Q7K C16 H24 SING N N 62 Q7K C17 H25 SING N N 63 Q7K C17 H26 SING N N 64 Q7K C18 H27 SING N N 65 Q7K C18 H28 SING N N 66 Q7K C20 H29 SING N N 67 Q7K N6 H30 SING N N 68 Q7K C22 H31 SING N N 69 Q7K C24 H32 SING N N 70 Q7K C24 H33 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 Q7K InChI InChI 1.03 "InChI=1S/C25H32N6O4/c1-30-8-3-9-31(2)22(32)15-34-21-12-18(4-5-20(21)35-19-6-10-33-11-7-19)29-25-23-17(14-30)13-26-24(23)27-16-28-25/h4-5,12-13,16,19H,3,6-11,14-15H2,1-2H3,(H2,26,27,28,29)" Q7K InChIKey InChI 1.03 QMBXNOSHZHHYKG-UHFFFAOYSA-N Q7K SMILES_CANONICAL CACTVS 3.385 "CN1CCCN(C)C(=O)COc2cc(Nc3ncnc4[nH]cc(C1)c34)ccc2OC5CCOCC5" Q7K SMILES CACTVS 3.385 "CN1CCCN(C)C(=O)COc2cc(Nc3ncnc4[nH]cc(C1)c34)ccc2OC5CCOCC5" Q7K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCCN(C(=O)COc2cc(ccc2OC3CCOCC3)Nc4c5c(c[nH]c5ncn4)C1)C" Q7K SMILES "OpenEye OEToolkits" 2.0.7 "CN1CCCN(C(=O)COc2cc(ccc2OC3CCOCC3)Nc4c5c(c[nH]c5ncn4)C1)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 Q7K "Create component" 2020-05-26 PDBE Q7K "Initial release" 2020-06-03 RCSB ##