data_Q9B # _chem_comp.id Q9B _chem_comp.name "8,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-7-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-27 _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 321.376 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q9B _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 6Z58 _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 Q9B C4 C1 C 0 1 Y N N 61.289 29.712 12.993 2.018 1.721 -0.099 C4 Q9B 1 Q9B C5 C2 C 0 1 Y N N 61.805 30.906 13.502 2.268 3.093 -0.028 C5 Q9B 2 Q9B C6 C3 C 0 1 Y N N 61.059 31.669 14.389 1.218 3.982 0.074 C6 Q9B 3 Q9B N1 N1 N 0 1 Y N N 55.921 29.490 15.851 -3.946 1.681 0.203 N1 Q9B 4 Q9B C7 C4 C 0 1 Y N N 59.808 31.237 14.796 -0.084 3.523 0.112 C7 Q9B 5 Q9B C8 C5 C 0 1 Y N N 59.289 30.029 14.324 -0.348 2.153 0.046 C8 Q9B 6 Q9B N2 N2 N 0 1 Y N N 56.004 28.515 14.922 -3.542 0.353 0.031 N2 Q9B 7 Q9B C9 C6 C 0 1 Y N N 60.038 29.274 13.418 0.707 1.250 -0.063 C9 Q9B 8 Q9B C10 C7 C 0 1 Y N N 57.939 29.566 14.743 -1.744 1.658 0.089 C10 Q9B 9 Q9B C11 C8 C 0 1 Y N N 57.121 30.113 15.735 -2.888 2.455 0.229 C11 Q9B 10 Q9B C12 C9 C 0 1 Y N N 54.996 27.616 14.611 -4.256 -0.806 -0.109 C12 Q9B 11 Q9B N3 N3 N 0 1 N N N 56.543 26.150 11.692 -1.503 -3.187 -0.400 N3 Q9B 12 Q9B C13 C10 C 0 1 Y N N 55.222 26.767 13.571 -3.595 -1.973 -0.268 C13 Q9B 13 Q9B C14 C11 C 0 1 Y N N 56.410 26.862 12.846 -2.186 -1.965 -0.264 C14 Q9B 14 Q9B C15 C12 C 0 1 N N N 57.573 26.256 10.673 -0.356 -3.333 0.536 C15 Q9B 15 Q9B N4 N4 N 0 1 Y N N 57.416 27.687 13.185 -1.523 -0.840 -0.107 N4 Q9B 16 Q9B O O1 O 0 1 N N N 63.239 29.201 11.729 4.288 1.152 -0.101 O Q9B 17 Q9B C3 C13 C 0 1 N N N 62.062 28.931 11.970 3.141 0.770 -0.219 C3 Q9B 18 Q9B N N5 N 0 1 N N N 61.390 28.002 11.285 2.869 -0.552 -0.464 N Q9B 19 Q9B C2 C14 C 0 1 N N N 61.988 27.178 10.245 3.988 -1.474 -0.138 C2 Q9B 20 Q9B C1 C15 C 0 1 N N N 61.301 25.817 10.111 3.395 -2.832 0.237 C1 Q9B 21 Q9B C17 C16 C 0 1 Y N N 57.192 28.510 14.221 -2.173 0.329 0.002 C17 Q9B 22 Q9B C16 C17 C 0 1 N N N 58.880 25.621 10.959 0.924 -2.879 -0.165 C16 Q9B 23 Q9B C C18 C 0 1 N N N 59.818 25.891 9.787 2.019 -2.638 0.876 C Q9B 24 Q9B H1 H1 H 0 1 N N N 62.789 31.237 13.204 3.284 3.458 -0.052 H1 Q9B 25 Q9B H2 H2 H 0 1 N N N 61.455 32.602 14.763 1.416 5.042 0.125 H2 Q9B 26 Q9B H3 H3 H 0 1 N N N 59.230 31.838 15.483 -0.900 4.225 0.194 H3 Q9B 27 Q9B H4 H4 H 0 1 N N N 59.642 28.341 13.044 0.510 0.190 -0.119 H4 Q9B 28 Q9B H5 H5 H 0 1 N N N 57.415 30.951 16.350 -2.897 3.529 0.341 H5 Q9B 29 Q9B H6 H6 H 0 1 N N N 54.072 27.590 15.169 -5.336 -0.787 -0.092 H6 Q9B 30 Q9B H7 H7 H 0 1 N N N 55.687 26.309 11.200 -1.755 -3.869 -1.042 H7 Q9B 31 Q9B H8 H8 H 0 1 N N N 54.485 26.023 13.308 -4.138 -2.898 -0.396 H8 Q9B 32 Q9B H9 H9 H 0 1 N N N 57.757 27.327 10.499 -0.526 -2.716 1.418 H9 Q9B 33 Q9B H10 H10 H 0 1 N N N 57.177 25.798 9.754 -0.259 -4.377 0.833 H10 Q9B 34 Q9B H11 H11 H 0 1 N N N 60.423 27.865 11.498 2.020 -0.859 -0.819 H11 Q9B 35 Q9B H12 H12 H 0 1 N N N 63.048 27.016 10.489 4.639 -1.583 -1.006 H12 Q9B 36 Q9B H13 H13 H 0 1 N N N 61.910 27.709 9.285 4.559 -1.076 0.701 H13 Q9B 37 Q9B H14 H14 H 0 1 N N N 61.419 25.277 11.062 3.295 -3.444 -0.660 H14 Q9B 38 Q9B H15 H15 H 0 1 N N N 61.801 25.257 9.307 4.055 -3.333 0.945 H15 Q9B 39 Q9B H16 H16 H 0 1 N N N 58.746 24.536 11.084 1.249 -3.652 -0.862 H16 Q9B 40 Q9B H17 H17 H 0 1 N N N 59.305 26.047 11.880 0.732 -1.955 -0.710 H17 Q9B 41 Q9B H18 H18 H 0 1 N N N 59.604 26.900 9.406 1.899 -3.343 1.698 H18 Q9B 42 Q9B H19 H19 H 0 1 N N N 59.604 25.150 9.003 1.938 -1.620 1.258 H19 Q9B 43 # # 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 Q9B C C1 SING N N 1 Q9B C C16 SING N N 2 Q9B C1 C2 SING N N 3 Q9B C2 N SING N N 4 Q9B C15 C16 SING N N 5 Q9B C15 N3 SING N N 6 Q9B N C3 SING N N 7 Q9B N3 C14 SING N N 8 Q9B O C3 DOUB N N 9 Q9B C3 C4 SING N N 10 Q9B C14 N4 DOUB Y N 11 Q9B C14 C13 SING Y N 12 Q9B C4 C9 DOUB Y N 13 Q9B C4 C5 SING Y N 14 Q9B N4 C17 SING Y N 15 Q9B C9 C8 SING Y N 16 Q9B C5 C6 DOUB Y N 17 Q9B C13 C12 DOUB Y N 18 Q9B C17 C10 DOUB Y N 19 Q9B C17 N2 SING Y N 20 Q9B C8 C10 SING N N 21 Q9B C8 C7 DOUB Y N 22 Q9B C6 C7 SING Y N 23 Q9B C12 N2 SING Y N 24 Q9B C10 C11 SING Y N 25 Q9B N2 N1 SING Y N 26 Q9B C11 N1 DOUB Y N 27 Q9B C5 H1 SING N N 28 Q9B C6 H2 SING N N 29 Q9B C7 H3 SING N N 30 Q9B C9 H4 SING N N 31 Q9B C11 H5 SING N N 32 Q9B C12 H6 SING N N 33 Q9B N3 H7 SING N N 34 Q9B C13 H8 SING N N 35 Q9B C15 H9 SING N N 36 Q9B C15 H10 SING N N 37 Q9B N H11 SING N N 38 Q9B C2 H12 SING N N 39 Q9B C2 H13 SING N N 40 Q9B C1 H14 SING N N 41 Q9B C1 H15 SING N N 42 Q9B C16 H16 SING N N 43 Q9B C16 H17 SING N N 44 Q9B C H18 SING N N 45 Q9B C H19 SING N N 46 # # 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 Q9B InChI InChI 1.03 "InChI=1S/C18H19N5O/c24-18-14-6-4-5-13(11-14)15-12-21-23-10-7-16(22-17(15)23)19-8-2-1-3-9-20-18/h4-7,10-12H,1-3,8-9H2,(H,19,22)(H,20,24)" Q9B InChIKey InChI 1.03 FZYFWWFZJSULHK-UHFFFAOYSA-N Q9B SMILES_CANONICAL CACTVS 3.385 "O=C1NCCCCCNc2ccn3ncc(c4cccc1c4)c3n2" Q9B SMILES CACTVS 3.385 "O=C1NCCCCCNc2ccn3ncc(c4cccc1c4)c3n2" Q9B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc-2cc(c1)C(=O)NCCCCCNc3ccn4c(c2cn4)n3" Q9B SMILES "OpenEye OEToolkits" 2.0.7 "c1cc-2cc(c1)C(=O)NCCCCCNc3ccn4c(c2cn4)n3" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q9B "Create component" 2020-05-27 PDBE Q9B "Initial release" 2020-06-03 RCSB ##