data_Q8K # _chem_comp.id Q8K _chem_comp.name "11-cyclopropyl-14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one " _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H24 N6 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 404.465 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q8K _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 6Z5E _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 Q8K C4 C1 C 0 1 Y N N 65.890 27.246 13.792 -2.421 0.400 -0.482 C4 Q8K 1 Q8K C5 C2 C 0 1 Y N N 67.479 25.606 13.890 -3.703 2.234 -0.749 C5 Q8K 2 Q8K C6 C3 C 0 1 Y N N 66.944 26.660 13.059 -2.415 1.804 -0.416 C6 Q8K 3 Q8K N1 N1 N 0 1 Y N N 65.005 28.296 13.571 -1.465 -0.521 -0.288 N1 Q8K 4 Q8K C7 C4 C 0 1 N N N 63.015 30.331 13.078 0.525 -2.502 -0.540 C7 Q8K 5 Q8K C8 C5 C 0 1 N N N 62.492 30.237 15.586 -1.085 -4.007 0.660 C8 Q8K 6 Q8K N2 N2 N 0 1 Y N N 65.895 26.503 15.022 -3.697 0.026 -0.801 N2 Q8K 7 Q8K C9 C6 C 0 1 N N N 63.403 30.994 16.561 -0.866 -3.791 2.159 C9 Q8K 8 Q8K C10 C7 C 0 1 Y N N 67.419 27.129 11.767 -1.263 2.652 -0.041 C10 Q8K 9 Q8K C11 C8 C 0 1 Y N N 68.605 26.598 11.278 -1.418 4.036 0.039 C11 Q8K 10 Q8K C12 C9 C 0 1 Y N N 69.187 27.107 10.140 -0.360 4.861 0.362 C12 Q8K 11 Q8K N3 N3 N 0 1 Y N N 66.864 25.491 15.065 -4.458 1.189 -0.977 N3 Q8K 12 Q8K C13 C10 C 0 1 Y N N 68.590 28.139 9.459 0.874 4.289 0.615 C13 Q8K 13 Q8K C14 C11 C 0 1 Y N N 67.402 28.686 9.925 1.055 2.911 0.559 C14 Q8K 14 Q8K C15 C12 C 0 1 Y N N 66.802 28.162 11.068 -0.026 2.076 0.241 C15 Q8K 15 Q8K N4 N4 N 0 1 N N N 63.243 29.654 14.401 -0.777 -2.770 -0.062 N4 Q8K 16 Q8K C2 C13 C 0 1 Y N N 64.218 27.932 15.821 -3.073 -2.226 -0.606 C2 Q8K 17 Q8K C3 C14 C 0 1 Y N N 65.053 26.873 16.031 -4.024 -1.300 -0.869 C3 Q8K 18 Q8K C16 C15 C 0 1 N N N 66.918 29.894 9.210 2.380 2.301 0.797 C16 Q8K 19 Q8K O2 O1 O 0 1 N N N 67.569 30.398 8.317 3.384 2.970 0.943 O2 Q8K 20 Q8K N5 N5 N 0 1 N N N 65.759 30.394 9.614 2.405 0.926 0.842 N5 Q8K 21 Q8K C18 C16 C 0 1 N N N 65.467 31.808 9.581 3.738 0.349 0.558 C18 Q8K 22 Q8K C17 C17 C 0 1 N N N 64.058 31.928 9.842 3.669 -1.160 0.767 C17 Q8K 23 Q8K N6 N6 N 0 1 N N N 63.680 32.013 11.267 2.713 -1.710 -0.213 N6 Q8K 24 Q8K C19 C18 C 0 1 N N N 64.104 31.224 12.451 1.409 -1.954 0.280 C19 Q8K 25 Q8K C1 C19 C 0 1 Y N N 64.150 28.618 14.604 -1.757 -1.806 -0.305 C1 Q8K 26 Q8K O1 O2 O 0 1 N N N 62.705 31.550 17.705 -1.804 -2.828 2.643 O1 Q8K 27 Q8K C20 C20 C 0 1 N N N 62.256 32.280 11.086 3.087 -1.984 -1.603 C20 Q8K 28 Q8K C22 C21 C 0 1 N N N 62.030 33.683 10.646 4.542 -1.733 -2.005 C22 Q8K 29 Q8K C21 C22 C 0 1 N N N 61.685 33.271 12.037 3.441 -0.787 -2.488 C21 Q8K 30 Q8K H1 H1 H 0 1 N N N 68.299 24.972 13.587 -4.024 3.263 -0.808 H1 Q8K 31 Q8K H2 H2 H 0 1 N N N 62.077 30.190 12.561 0.794 -2.757 -1.542 H2 Q8K 32 Q8K H3 H3 H 0 1 N N N 61.728 30.933 15.209 -0.431 -4.805 0.308 H3 Q8K 33 Q8K H4 H4 H 0 1 N N N 62.003 29.415 16.130 -2.124 -4.283 0.480 H4 Q8K 34 Q8K H5 H5 H 0 1 N N N 64.171 30.298 16.929 -1.009 -4.734 2.686 H5 Q8K 35 Q8K H6 H6 H 0 1 N N N 63.886 31.818 16.015 0.147 -3.429 2.330 H6 Q8K 36 Q8K H7 H7 H 0 1 N N N 69.076 25.776 11.797 -2.387 4.471 -0.157 H7 Q8K 37 Q8K H8 H8 H 0 1 N N N 70.118 26.693 9.781 -0.493 5.931 0.416 H8 Q8K 38 Q8K H9 H9 H 0 1 N N N 69.045 28.526 8.559 1.712 4.924 0.860 H9 Q8K 39 Q8K H10 H10 H 0 1 N N N 65.858 28.558 11.412 0.099 1.004 0.215 H10 Q8K 40 Q8K H11 H11 H 0 1 N N N 63.581 28.255 16.631 -3.318 -3.277 -0.625 H11 Q8K 41 Q8K H12 H12 H 0 1 N N N 65.048 26.341 16.971 -5.027 -1.604 -1.130 H12 Q8K 42 Q8K H13 H13 H 0 1 N N N 65.059 29.767 9.955 1.624 0.387 1.041 H13 Q8K 43 Q8K H14 H14 H 0 1 N N N 66.045 32.336 10.354 4.017 0.563 -0.474 H14 Q8K 44 Q8K H15 H15 H 0 1 N N N 65.710 32.225 8.593 4.475 0.779 1.236 H15 Q8K 45 Q8K H16 H16 H 0 1 N N N 63.697 32.838 9.341 4.654 -1.599 0.608 H16 Q8K 46 Q8K H17 H17 H 0 1 N N N 63.557 31.049 9.411 3.326 -1.377 1.778 H17 Q8K 47 Q8K H18 H18 H 0 1 N N N 65.108 31.272 12.846 1.131 -1.678 1.284 H18 Q8K 48 Q8K H19 H19 H 0 1 N N N 63.324 32.003 18.265 -1.723 -2.641 3.588 H19 Q8K 49 Q8K H20 H20 H 0 1 N N N 61.604 31.488 10.690 2.573 -2.822 -2.072 H20 Q8K 50 Q8K H21 H21 H 0 1 N N N 62.887 34.348 10.466 5.220 -1.364 -1.236 H21 Q8K 51 Q8K H22 H22 H 0 1 N N N 61.231 33.912 9.926 4.985 -2.407 -2.739 H22 Q8K 52 Q8K H23 H23 H 0 1 N N N 62.288 33.632 12.883 3.159 -0.839 -3.540 H23 Q8K 53 Q8K H24 H24 H 0 1 N N N 60.631 33.196 12.343 3.395 0.204 -2.037 H24 Q8K 54 # # 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 Q8K O2 C16 DOUB N N 1 Q8K C16 N5 SING N N 2 Q8K C16 C14 SING N N 3 Q8K C13 C14 DOUB Y N 4 Q8K C13 C12 SING Y N 5 Q8K C18 N5 SING N N 6 Q8K C18 C17 SING N N 7 Q8K C17 N6 SING N N 8 Q8K C14 C15 SING Y N 9 Q8K C12 C11 DOUB Y N 10 Q8K C22 C20 SING N N 11 Q8K C22 C21 SING N N 12 Q8K C15 C10 DOUB Y N 13 Q8K C20 N6 SING N N 14 Q8K C20 C21 SING N N 15 Q8K N6 C19 SING N N 16 Q8K C11 C10 SING Y N 17 Q8K C10 C6 SING N N 18 Q8K C19 C7 DOUB N E 19 Q8K C6 C4 DOUB Y N 20 Q8K C6 C5 SING Y N 21 Q8K C7 N4 SING N N 22 Q8K N1 C4 SING Y N 23 Q8K N1 C1 DOUB Y N 24 Q8K C4 N2 SING Y N 25 Q8K C5 N3 DOUB Y N 26 Q8K N4 C1 SING N N 27 Q8K N4 C8 SING N N 28 Q8K C1 C2 SING Y N 29 Q8K N2 N3 SING Y N 30 Q8K N2 C3 SING Y N 31 Q8K C8 C9 SING N N 32 Q8K C2 C3 DOUB Y N 33 Q8K C9 O1 SING N N 34 Q8K C5 H1 SING N N 35 Q8K C7 H2 SING N N 36 Q8K C8 H3 SING N N 37 Q8K C8 H4 SING N N 38 Q8K C9 H5 SING N N 39 Q8K C9 H6 SING N N 40 Q8K C11 H7 SING N N 41 Q8K C12 H8 SING N N 42 Q8K C13 H9 SING N N 43 Q8K C15 H10 SING N N 44 Q8K C2 H11 SING N N 45 Q8K C3 H12 SING N N 46 Q8K N5 H13 SING N N 47 Q8K C18 H14 SING N N 48 Q8K C18 H15 SING N N 49 Q8K C17 H16 SING N N 50 Q8K C17 H17 SING N N 51 Q8K C19 H18 SING N N 52 Q8K O1 H19 SING N N 53 Q8K C20 H20 SING N N 54 Q8K C22 H21 SING N N 55 Q8K C22 H22 SING N N 56 Q8K C21 H23 SING N N 57 Q8K C21 H24 SING N N 58 # # 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 Q8K InChI InChI 1.03 "InChI=1S/C22H24N6O2/c29-13-12-27-11-10-26(18-4-5-18)9-7-23-22(30)17-3-1-2-16(14-17)19-15-24-28-8-6-20(27)25-21(19)28/h1-3,6,8,10-11,14-15,18,29H,4-5,7,9,12-13H2,(H,23,30)/b11-10+" Q8K InChIKey InChI 1.03 KDPZCAWIEDVXCS-ZHACJKMWSA-N Q8K SMILES_CANONICAL CACTVS 3.385 "OCCN1/C=C/N(CCNC(=O)c2cccc(c2)c3cnn4ccc1nc34)C5CC5" Q8K SMILES CACTVS 3.385 "OCCN1C=CN(CCNC(=O)c2cccc(c2)c3cnn4ccc1nc34)C5CC5" Q8K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc-2cc(c1)C(=O)NCCN(/C=C/N(c3ccn4c(c2cn4)n3)CCO)C5CC5" Q8K SMILES "OpenEye OEToolkits" 2.0.7 "c1cc-2cc(c1)C(=O)NCCN(C=CN(c3ccn4c(c2cn4)n3)CCO)C5CC5" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q8K "Create component" 2020-05-26 PDBE Q8K "Initial release" 2020-06-03 RCSB ##