data_Q8Q # _chem_comp.id Q8Q _chem_comp.name "11-methyl-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 "C18 H20 N6 O" _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 336.391 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q8Q _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 6Z5D _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 Q8Q C4 C1 C 0 1 Y N N 66.314 27.184 13.564 -2.325 -0.069 -0.007 C4 Q8Q 1 Q8Q C5 C2 C 0 1 Y N N 67.840 25.552 13.645 -3.571 1.809 -0.063 C5 Q8Q 2 Q8Q C6 C3 C 0 1 Y N N 67.347 26.572 12.802 -2.254 1.330 -0.048 C6 Q8Q 3 Q8Q N1 N1 N 0 1 N N N 65.493 28.244 13.345 -1.410 -1.048 -0.033 N1 Q8Q 4 Q8Q C7 C4 C 0 1 N N N 63.511 30.179 12.775 0.484 -2.991 -0.597 C7 Q8Q 5 Q8Q C8 C5 C 0 1 N N N 64.421 31.248 12.390 1.511 -2.648 0.468 C8 Q8Q 6 Q8Q N2 N2 N 0 1 Y N N 66.319 26.480 14.787 -3.655 -0.396 0.057 N2 Q8Q 7 Q8Q C9 C6 C 0 1 N N N 65.361 32.326 10.424 3.750 -1.884 0.783 C9 Q8Q 8 Q8Q C10 C7 C 0 1 N N N 65.986 31.746 9.164 3.953 -0.445 0.342 C10 Q8Q 9 Q8Q C11 C8 C 0 1 Y N N 67.898 26.995 11.504 -1.027 2.158 -0.048 C11 Q8Q 10 Q8Q C12 C9 C 0 1 Y N N 69.010 26.345 10.978 -1.099 3.551 -0.103 C12 Q8Q 11 Q8Q N3 N3 N 0 1 Y N N 67.228 25.472 14.848 -4.393 0.792 -0.015 N3 Q8Q 12 Q8Q C13 C10 C 0 1 Y N N 69.628 26.823 9.846 0.055 4.312 -0.098 C13 Q8Q 13 Q8Q C14 C11 C 0 1 Y N N 69.121 27.936 9.190 1.293 3.704 -0.033 C14 Q8Q 14 Q8Q C15 C12 C 0 1 Y N N 67.998 28.588 9.686 1.380 2.315 0.030 C15 Q8Q 15 Q8Q N4 N4 N 0 1 N N N 63.781 29.607 14.093 -0.811 -3.346 0.033 N4 Q8Q 16 Q8Q C2 C13 C 0 1 N N N 64.750 28.020 15.621 -3.107 -2.668 0.242 C2 Q8Q 17 Q8Q C3 C14 C 0 1 N N N 65.550 26.929 15.803 -4.045 -1.699 0.188 C3 Q8Q 18 Q8Q C16 C15 C 0 1 Y N N 67.381 28.103 10.834 0.222 1.542 0.015 C16 Q8Q 19 Q8Q C17 C16 C 0 1 N N N 67.555 29.844 8.994 2.697 1.635 0.108 C17 Q8Q 20 Q8Q O1 O1 O 0 1 N N N 68.240 30.348 8.115 3.740 2.236 -0.037 O1 Q8Q 21 Q8Q N6 N5 N 0 1 N N N 66.390 30.356 9.375 2.662 0.283 0.357 N6 Q8Q 22 Q8Q N5 N6 N 0 1 N N N 64.347 31.426 10.948 2.892 -2.702 -0.127 N5 Q8Q 23 Q8Q C1 C17 C 0 1 N N N 64.683 28.619 14.361 -1.747 -2.306 0.088 C1 Q8Q 24 Q8Q C18 C18 C 0 1 N N N 62.991 31.795 10.418 2.811 -1.966 -1.430 C18 Q8Q 25 Q8Q H1 H1 H 0 1 N N N 68.641 24.889 13.352 -3.860 2.848 -0.112 H1 Q8Q 26 Q8Q H2 H2 H 0 1 N N N 62.487 30.582 12.777 0.302 -2.135 -1.252 H2 Q8Q 27 Q8Q H3 H3 H 0 1 N N N 63.588 29.375 12.028 0.825 -3.842 -1.190 H3 Q8Q 28 Q8Q H4 H4 H 0 1 N N N 65.449 30.981 12.678 1.337 -1.672 0.887 H4 Q8Q 29 Q8Q H5 H5 H 0 1 N N N 64.130 32.182 12.894 1.483 -3.397 1.266 H5 Q8Q 30 Q8Q H6 H6 H 0 1 N N N 66.144 32.471 11.183 4.719 -2.392 0.848 H6 Q8Q 31 Q8Q H7 H7 H 0 1 N N N 64.897 33.295 10.186 3.284 -1.909 1.773 H7 Q8Q 32 Q8Q H8 H8 H 0 1 N N N 66.871 32.341 8.894 4.618 0.049 1.084 H8 Q8Q 33 Q8Q H9 H9 H 0 1 N N N 65.252 31.788 8.346 4.464 -0.350 -0.609 H9 Q8Q 34 Q8Q H10 H10 H 0 1 N N N 69.391 25.458 11.462 -2.062 4.039 -0.148 H10 Q8Q 35 Q8Q H11 H11 H 0 1 N N N 70.511 26.330 9.466 -0.012 5.388 -0.140 H11 Q8Q 36 Q8Q H12 H12 H 0 1 N N N 69.600 28.296 8.292 2.190 4.306 -0.029 H12 Q8Q 37 Q8Q H13 H13 H 0 1 N N N 64.059 30.380 14.664 -0.991 -4.233 0.383 H13 Q8Q 38 Q8Q H14 H14 H 0 1 N N N 64.174 28.417 16.444 -3.387 -3.700 0.382 H14 Q8Q 39 Q8Q H15 H15 H 0 1 N N N 65.568 26.425 16.758 -5.095 -1.951 0.247 H15 Q8Q 40 Q8Q H16 H16 H 0 1 N N N 66.493 28.589 11.210 0.283 0.465 0.042 H16 Q8Q 41 Q8Q H17 H17 H 0 1 N N N 65.744 29.749 9.838 1.822 -0.154 0.551 H17 Q8Q 42 Q8Q H19 H19 H 0 1 N N N 62.237 31.104 10.824 3.816 -1.788 -1.810 H19 Q8Q 43 Q8Q H20 H20 H 0 1 N N N 62.747 32.824 10.721 2.250 -2.562 -2.149 H20 Q8Q 44 Q8Q H21 H21 H 0 1 N N N 62.996 31.727 9.320 2.306 -1.012 -1.277 H21 Q8Q 45 # # 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 Q8Q O1 C17 DOUB N N 1 Q8Q C17 N6 SING N N 2 Q8Q C17 C15 SING N N 3 Q8Q C10 N6 SING N N 4 Q8Q C10 C9 SING N N 5 Q8Q C14 C15 DOUB Y N 6 Q8Q C14 C13 SING Y N 7 Q8Q C15 C16 SING Y N 8 Q8Q C13 C12 DOUB Y N 9 Q8Q C18 N5 SING N N 10 Q8Q C9 N5 SING N N 11 Q8Q C16 C11 DOUB Y N 12 Q8Q N5 C8 SING N N 13 Q8Q C12 C11 SING Y N 14 Q8Q C11 C6 SING N N 15 Q8Q C8 C7 SING N N 16 Q8Q C7 N4 SING N N 17 Q8Q C6 C4 DOUB Y N 18 Q8Q C6 C5 SING Y N 19 Q8Q N1 C4 SING N N 20 Q8Q N1 C1 DOUB N N 21 Q8Q C4 N2 SING Y N 22 Q8Q C5 N3 DOUB Y N 23 Q8Q N4 C1 SING N N 24 Q8Q C1 C2 SING N N 25 Q8Q N2 N3 SING Y N 26 Q8Q N2 C3 SING N N 27 Q8Q C2 C3 DOUB N N 28 Q8Q C5 H1 SING N N 29 Q8Q C7 H2 SING N N 30 Q8Q C7 H3 SING N N 31 Q8Q C8 H4 SING N N 32 Q8Q C8 H5 SING N N 33 Q8Q C9 H6 SING N N 34 Q8Q C9 H7 SING N N 35 Q8Q C10 H8 SING N N 36 Q8Q C10 H9 SING N N 37 Q8Q C12 H10 SING N N 38 Q8Q C13 H11 SING N N 39 Q8Q C14 H12 SING N N 40 Q8Q N4 H13 SING N N 41 Q8Q C2 H14 SING N N 42 Q8Q C3 H15 SING N N 43 Q8Q C16 H16 SING N N 44 Q8Q N6 H17 SING N N 45 Q8Q C18 H19 SING N N 46 Q8Q C18 H20 SING N N 47 Q8Q C18 H21 SING N N 48 # # 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 Q8Q InChI InChI 1.03 "InChI=1S/C18H20N6O/c1-23-9-6-19-16-5-8-24-17(22-16)15(12-21-24)13-3-2-4-14(11-13)18(25)20-7-10-23/h2-5,8,11-12H,6-7,9-10H2,1H3,(H,19,22)(H,20,25)" Q8Q InChIKey InChI 1.03 NSFUDDOTXLELNL-UHFFFAOYSA-N Q8Q SMILES_CANONICAL CACTVS 3.385 "CN1CCNC(=O)c2cccc(c2)c3cnn4C=CC(=Nc34)NCC1" Q8Q SMILES CACTVS 3.385 "CN1CCNC(=O)c2cccc(c2)c3cnn4C=CC(=Nc34)NCC1" Q8Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCNc2ccn3c(n2)c(cn3)-c4cccc(c4)C(=O)NCC1" Q8Q SMILES "OpenEye OEToolkits" 2.0.7 "CN1CCNc2ccn3c(n2)c(cn3)-c4cccc(c4)C(=O)NCC1" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q8Q "Create component" 2020-05-26 PDBE Q8Q "Initial release" 2020-06-03 RCSB ##