data_C6X # _chem_comp.id C6X _chem_comp.name "3-((1-methyl-2-oxo-1,2,2a1,5a-tetrahydro-6H-pyrido[3',2':6,7]azepino[4,3,2-cd]isoindol-6-yl)methyl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H18 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-12 _chem_comp.pdbx_modified_date 2020-02-21 _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 382.415 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C6X _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 6JJ5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 C6X C1 C1 C 0 1 Y N N 24.685 29.870 36.112 -1.880 -2.356 0.506 C1 C6X 1 C6X C10 C2 C 0 1 N N N 24.809 32.055 37.445 -1.025 -0.435 1.864 C10 C6X 2 C6X C12 C3 C 0 1 Y N N 22.813 31.514 38.728 1.159 -0.748 0.839 C12 C6X 3 C6X C13 C4 C 0 1 Y N N 22.138 30.501 39.463 2.343 -0.473 0.160 C13 C6X 4 C6X C14 C5 C 0 1 Y N N 20.744 30.267 39.232 3.306 -1.469 -0.064 C14 C6X 5 C6X C15 C6 C 0 1 Y N N 20.005 31.025 38.359 3.057 -2.758 0.413 C15 C6X 6 C6X C16 C7 C 0 1 Y N N 20.686 32.039 37.660 1.883 -3.023 1.087 C16 C6X 7 C6X C17 C8 C 0 1 Y N N 22.032 32.295 37.897 0.936 -2.031 1.308 C17 C6X 8 C6X C18 C9 C 0 1 Y N N 25.076 31.397 39.804 0.018 1.490 0.815 C18 C6X 9 C6X C2 C10 C 0 1 Y N N 24.416 31.229 36.220 -2.003 -1.031 0.885 C2 C6X 10 C6X C20 C11 C 0 1 Y N N 27.285 31.893 40.480 -1.440 3.266 1.078 C20 C6X 11 C6X C21 C12 C 0 1 Y N N 27.224 30.917 41.456 -0.588 4.132 0.420 C21 C6X 12 C6X C22 C13 C 0 1 Y N N 26.016 30.206 41.673 0.621 3.658 -0.065 C22 C6X 13 C6X C23 C14 C 0 1 Y N N 24.934 30.365 40.831 0.933 2.310 0.134 C23 C6X 14 C6X C24 C15 C 0 1 N N N 22.514 29.543 40.443 2.858 0.767 -0.437 C24 C6X 15 C6X C26 C16 C 0 1 N N N 20.418 29.117 40.078 4.399 -0.822 -0.800 C26 C6X 16 C6X C28 C17 C 0 1 N N N 21.515 27.608 41.761 4.947 1.445 -1.692 C28 C6X 17 C6X C29 C18 C 0 1 N N N 23.786 29.488 41.076 2.246 1.978 -0.447 C29 C6X 18 C6X C3 C19 C 0 1 Y N N 23.819 31.846 35.160 -3.020 -0.254 0.369 C3 C6X 19 C6X C4 C20 C 0 1 Y N N 23.436 31.139 34.006 -3.926 -0.808 -0.537 C4 C6X 20 C6X C5 C21 C 0 1 Y N N 23.700 29.796 33.922 -3.796 -2.145 -0.915 C5 C6X 21 C6X C6 C22 C 0 1 Y N N 24.327 29.177 34.951 -2.771 -2.909 -0.396 C6 C6X 22 C6X C7 C23 C 0 1 N N N 22.779 31.845 32.835 -5.018 0.018 -1.094 C7 C6X 23 C6X N11 N1 N 0 1 N N N 24.197 31.632 38.769 0.111 0.134 1.134 N11 C6X 24 C6X N19 N2 N 0 1 Y N N 26.232 32.100 39.705 -1.123 1.996 1.255 N19 C6X 25 C6X N25 N3 N 0 1 N N N 21.483 28.737 40.786 4.095 0.479 -0.994 N25 C6X 26 C6X N9 N4 N 0 1 N N N 21.764 32.691 33.011 -5.891 -0.519 -1.969 N9 C6X 27 C6X O27 O1 O 0 1 N N N 19.220 28.587 40.152 5.418 -1.371 -1.176 O27 C6X 28 C6X O8 O2 O 0 1 N N N 23.206 31.612 31.690 -5.129 1.182 -0.762 O8 C6X 29 C6X H1 H1 H 0 1 N N N 25.170 29.349 36.924 -1.082 -2.960 0.912 H1 C6X 30 C6X H2 H2 H 0 1 N N N 25.903 32.000 37.549 -1.517 0.349 2.438 H2 C6X 31 C6X H3 H3 H 0 1 N N N 24.511 33.097 37.256 -0.669 -1.212 2.540 H3 C6X 32 C6X H4 H4 H 0 1 N N N 18.949 30.851 38.215 3.781 -3.544 0.254 H4 C6X 33 C6X H5 H5 H 0 1 N N N 20.154 32.628 36.927 1.700 -4.021 1.457 H5 C6X 34 C6X H6 H6 H 0 1 N N N 22.488 33.144 37.409 0.023 -2.262 1.838 H6 C6X 35 C6X H7 H7 H 0 1 N N N 28.182 32.481 40.351 -2.382 3.635 1.454 H7 C6X 36 C6X H8 H8 H 0 1 N N N 28.096 30.695 42.054 -0.862 5.168 0.285 H8 C6X 37 C6X H9 H9 H 0 1 N N N 25.942 29.529 42.511 1.305 4.314 -0.583 H9 C6X 38 C6X H10 H10 H 0 1 N N N 22.523 27.526 42.194 5.615 1.924 -0.975 H10 C6X 39 C6X H11 H11 H 0 1 N N N 20.785 27.795 42.563 5.536 0.929 -2.449 H11 C6X 40 C6X H12 H12 H 0 1 N N N 21.260 26.671 41.245 4.323 2.201 -2.169 H12 C6X 41 C6X H13 H13 H 0 1 N N N 23.921 28.715 41.819 2.777 2.783 -0.933 H13 C6X 42 C6X H14 H14 H 0 1 N N N 23.635 32.909 35.208 -3.115 0.780 0.666 H14 C6X 43 C6X H15 H15 H 0 1 N N N 23.411 29.237 33.044 -4.494 -2.579 -1.616 H15 C6X 44 C6X H16 H16 H 0 1 N N N 24.556 28.124 34.873 -2.670 -3.944 -0.688 H16 C6X 45 C6X H17 H17 H 0 1 N N N 21.344 33.140 32.222 -5.803 -1.448 -2.233 H17 C6X 46 C6X H18 H18 H 0 1 N N N 21.422 32.877 33.932 -6.608 0.023 -2.334 H18 C6X 47 # # 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 C6X O8 C7 DOUB N N 1 C6X C7 N9 SING N N 2 C6X C7 C4 SING N N 3 C6X C5 C4 DOUB Y N 4 C6X C5 C6 SING Y N 5 C6X C4 C3 SING Y N 6 C6X C6 C1 DOUB Y N 7 C6X C3 C2 DOUB Y N 8 C6X C1 C2 SING Y N 9 C6X C2 C10 SING N N 10 C6X C10 N11 SING N N 11 C6X C16 C17 SING Y N 12 C6X C16 C15 DOUB Y N 13 C6X C17 C12 DOUB Y N 14 C6X C15 C14 SING Y N 15 C6X C12 N11 SING N N 16 C6X C12 C13 SING Y N 17 C6X N11 C18 SING N N 18 C6X C14 C13 DOUB Y N 19 C6X C14 C26 SING N N 20 C6X C13 C24 SING N N 21 C6X N19 C18 SING Y N 22 C6X N19 C20 DOUB Y N 23 C6X C18 C23 DOUB Y N 24 C6X C26 O27 DOUB N N 25 C6X C26 N25 SING N N 26 C6X C24 N25 SING N N 27 C6X C24 C29 DOUB N N 28 C6X C20 C21 SING Y N 29 C6X N25 C28 SING N N 30 C6X C23 C29 SING N N 31 C6X C23 C22 SING Y N 32 C6X C21 C22 DOUB Y N 33 C6X C1 H1 SING N N 34 C6X C10 H2 SING N N 35 C6X C10 H3 SING N N 36 C6X C15 H4 SING N N 37 C6X C16 H5 SING N N 38 C6X C17 H6 SING N N 39 C6X C20 H7 SING N N 40 C6X C21 H8 SING N N 41 C6X C22 H9 SING N N 42 C6X C28 H10 SING N N 43 C6X C28 H11 SING N N 44 C6X C28 H12 SING N N 45 C6X C29 H13 SING N N 46 C6X C3 H14 SING N N 47 C6X C5 H15 SING N N 48 C6X C6 H16 SING N N 49 C6X N9 H17 SING N N 50 C6X N9 H18 SING N N 51 # # 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 C6X InChI InChI 1.03 "InChI=1S/C23H18N4O2/c1-26-19-12-16-7-4-10-25-22(16)27(13-14-5-2-6-15(11-14)21(24)28)18-9-3-8-17(20(18)19)23(26)29/h2-12H,13H2,1H3,(H2,24,28)" C6X InChIKey InChI 1.03 LLURIYDBKUPAAA-UHFFFAOYSA-N C6X SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)c2cccc3N(Cc4cccc(c4)C(N)=O)c5ncccc5C=C1c23" C6X SMILES CACTVS 3.385 "CN1C(=O)c2cccc3N(Cc4cccc(c4)C(N)=O)c5ncccc5C=C1c23" C6X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1C2=Cc3cccnc3N(c4c2c(ccc4)C1=O)Cc5cccc(c5)C(=O)N" C6X SMILES "OpenEye OEToolkits" 2.0.6 "CN1C2=Cc3cccnc3N(c4c2c(ccc4)C1=O)Cc5cccc(c5)C(=O)N" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C6X "Create component" 2019-04-12 PDBJ C6X "Initial release" 2020-02-26 RCSB ##