data_C89 # _chem_comp.id C89 _chem_comp.name "1-methyl-6-(3-(4-methylpiperazine-1-carbonyl)benzyl)-1,2a1,5a,6-tetrahydro-2H-pyrido[3',2':6,7]azepino[4,3,2-cd]isoindol-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H27 N5 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 465.546 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C89 _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 6JJ6 _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 C89 C1 C1 C 0 1 Y N N 21.975 30.383 39.586 2.422 -1.305 0.576 C1 C89 1 C89 C11 C2 C 0 1 N N N 21.389 27.544 42.038 4.694 -3.203 -1.689 C11 C89 2 C89 C13 C3 C 0 1 Y N N 24.934 31.378 39.866 2.749 1.719 -0.084 C13 C89 3 C89 C15 C4 C 0 1 Y N N 27.218 31.724 40.433 3.282 3.810 -0.915 C15 C89 4 C89 C16 C5 C 0 1 Y N N 27.208 30.717 41.383 4.169 3.280 -1.831 C16 C89 5 C89 C17 C6 C 0 1 Y N N 26.032 30.011 41.589 4.371 1.908 -1.866 C17 C89 6 C89 C18 C7 C 0 1 Y N N 24.871 30.270 40.864 3.634 1.107 -0.988 C18 C89 7 C89 C19 C8 C 0 1 N N N 23.711 29.402 41.217 3.955 -0.319 -1.175 C19 C89 8 C89 C2 C9 C 0 1 Y N N 20.562 30.076 39.350 2.167 -2.625 0.979 C2 C89 9 C89 C20 C10 C 0 1 N N N 24.534 32.165 37.620 1.106 2.058 1.670 C20 C89 10 C89 C21 C11 C 0 1 Y N N 24.347 31.098 36.520 -0.241 2.233 1.016 C21 C89 11 C89 C22 C12 C 0 1 Y N N 23.421 31.283 35.490 -1.282 1.392 1.349 C22 C89 12 C89 C23 C13 C 0 1 Y N N 23.204 30.348 34.466 -2.529 1.555 0.743 C23 C89 13 C89 C24 C14 C 0 1 Y N N 23.952 29.174 34.470 -2.713 2.570 -0.198 C24 C89 14 C89 C25 C15 C 0 1 Y N N 24.877 28.960 35.491 -1.663 3.404 -0.522 C25 C89 15 C89 C26 C16 C 0 1 Y N N 25.073 29.912 36.499 -0.431 3.240 0.087 C26 C89 16 C89 C27 C17 C 0 1 N N N 22.185 30.615 33.378 -3.649 0.657 1.095 C27 C89 17 C89 C3 C18 C 0 1 Y N N 19.799 30.746 38.406 1.240 -2.845 1.999 C3 C89 18 C89 C30 C19 C 0 1 N N N 23.259 32.696 32.681 -5.677 -0.576 0.478 C30 C89 19 C89 C31 C20 C 0 1 N N N 22.991 34.032 33.370 -5.682 -1.848 -0.378 C31 C89 20 C89 C33 C21 C 0 1 N N N 20.946 33.941 32.087 -4.289 -0.809 -2.070 C33 C89 21 C89 C34 C22 C 0 1 N N N 20.795 32.597 32.829 -4.227 0.505 -1.283 C34 C89 22 C89 C35 C23 C 0 1 N N N 21.682 36.052 33.082 -5.740 -2.655 -2.660 C35 C89 23 C89 C4 C24 C 0 1 Y N N 20.426 31.760 37.688 0.600 -1.771 2.585 C4 C89 24 C89 C5 C25 C 0 1 Y N N 21.762 32.115 37.914 0.858 -0.467 2.180 C5 C89 25 C89 C6 C26 C 0 1 Y N N 22.590 31.480 38.848 1.770 -0.227 1.167 C6 C89 26 C89 C7 C27 C 0 1 N N N 22.354 29.427 40.635 3.424 -1.368 -0.498 C7 C89 27 C89 C9 C28 C 0 1 N N N 20.314 28.946 40.274 3.020 -3.480 0.143 C9 C89 28 C89 N12 N1 N 0 1 N N N 23.961 31.740 38.915 1.919 1.135 0.874 N12 C89 29 C89 N14 N2 N 0 1 Y N N 26.125 32.005 39.712 2.610 3.035 -0.083 N14 C89 30 C89 N29 N3 N 0 1 N N N 22.076 31.894 32.976 -4.484 0.213 0.135 N29 C89 31 C89 N32 N4 N 0 1 N N N 22.106 34.781 32.468 -5.567 -1.480 -1.796 N32 C89 32 C89 N8 N5 N 0 1 N N N 21.360 28.594 41.003 3.733 -2.704 -0.701 N8 C89 33 C89 O10 O1 O 0 1 N N N 19.094 28.389 40.341 3.075 -4.694 0.202 O10 C89 34 C89 O28 O2 O 0 1 N N N 21.492 29.685 32.923 -3.817 0.319 2.251 O28 C89 35 C89 H1 H1 H 0 1 N N N 22.399 27.482 42.470 5.684 -3.258 -1.236 H1 C89 36 C89 H2 H2 H 0 1 N N N 20.666 27.789 42.830 4.391 -4.195 -2.022 H2 C89 37 C89 H3 H3 H 0 1 N N N 21.124 26.577 41.586 4.721 -2.526 -2.542 H3 C89 38 C89 H4 H4 H 0 1 N N N 28.122 32.292 40.271 3.125 4.878 -0.887 H4 C89 39 C89 H5 H5 H 0 1 N N N 28.097 30.486 41.951 4.700 3.927 -2.514 H5 C89 40 C89 H6 H6 H 0 1 N N N 26.016 29.233 42.338 5.059 1.467 -2.572 H6 C89 41 C89 H7 H7 H 0 1 N N N 23.884 28.668 41.990 4.677 -0.555 -1.943 H7 C89 42 C89 H8 H8 H 0 1 N N N 25.610 32.352 37.753 1.607 3.024 1.732 H8 C89 43 C89 H9 H9 H 0 1 N N N 24.038 33.093 37.301 0.973 1.653 2.673 H9 C89 44 C89 H10 H10 H 0 1 N N N 22.841 32.194 35.481 -1.133 0.608 2.078 H10 C89 45 C89 H11 H11 H 0 1 N N N 23.817 28.438 33.691 -3.675 2.701 -0.671 H11 C89 46 C89 H12 H12 H 0 1 N N N 25.451 28.046 35.505 -1.804 4.189 -1.250 H12 C89 47 C89 H13 H13 H 0 1 N N N 25.801 29.722 37.274 0.387 3.896 -0.170 H13 C89 48 C89 H14 H14 H 0 1 N N N 18.763 30.492 38.235 1.024 -3.850 2.329 H14 C89 49 C89 H15 H15 H 0 1 N N N 24.163 32.221 33.090 -6.574 0.007 0.271 H15 C89 50 C89 H16 H16 H 0 1 N N N 23.376 32.834 31.596 -5.647 -0.846 1.534 H16 C89 51 C89 H17 H17 H 0 1 N N N 23.933 34.579 33.523 -4.840 -2.479 -0.096 H17 C89 52 C89 H18 H18 H 0 1 N N N 22.499 33.870 34.341 -6.613 -2.391 -0.217 H18 C89 53 C89 H19 H19 H 0 1 N N N 20.034 34.528 32.270 -4.210 -0.599 -3.136 H19 C89 54 C89 H20 H20 H 0 1 N N N 21.031 33.722 31.012 -3.466 -1.455 -1.764 H20 C89 55 C89 H21 H21 H 0 1 N N N 20.381 32.790 33.830 -3.238 0.950 -1.392 H21 C89 56 C89 H22 H22 H 0 1 N N N 20.103 31.956 32.263 -4.984 1.192 -1.659 H22 C89 57 C89 H23 H23 H 0 1 N N N 22.569 36.645 33.350 -4.929 -3.361 -2.480 H23 C89 58 C89 H24 H24 H 0 1 N N N 21.066 36.617 32.367 -6.694 -3.133 -2.436 H24 C89 59 C89 H25 H25 H 0 1 N N N 21.094 35.843 33.988 -5.726 -2.344 -3.704 H25 C89 60 C89 H26 H26 H 0 1 N N N 19.865 32.290 36.933 -0.113 -1.948 3.376 H26 C89 61 C89 H27 H27 H 0 1 N N N 22.178 32.926 37.334 0.345 0.357 2.653 H27 C89 62 # # 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 C89 C33 N32 SING N N 1 C89 C33 C34 SING N N 2 C89 N32 C35 SING N N 3 C89 N32 C31 SING N N 4 C89 C30 N29 SING N N 5 C89 C30 C31 SING N N 6 C89 C34 N29 SING N N 7 C89 O28 C27 DOUB N N 8 C89 N29 C27 SING N N 9 C89 C27 C23 SING N N 10 C89 C23 C24 SING Y N 11 C89 C23 C22 DOUB Y N 12 C89 C24 C25 DOUB Y N 13 C89 C22 C21 SING Y N 14 C89 C25 C26 SING Y N 15 C89 C26 C21 DOUB Y N 16 C89 C21 C20 SING N N 17 C89 C20 N12 SING N N 18 C89 C4 C5 DOUB Y N 19 C89 C4 C3 SING Y N 20 C89 C5 C6 SING Y N 21 C89 C3 C2 DOUB Y N 22 C89 C6 N12 SING N N 23 C89 C6 C1 DOUB Y N 24 C89 N12 C13 SING N N 25 C89 C2 C1 SING Y N 26 C89 C2 C9 SING N N 27 C89 C1 C7 SING N N 28 C89 N14 C13 SING Y N 29 C89 N14 C15 DOUB Y N 30 C89 C13 C18 DOUB Y N 31 C89 C9 O10 DOUB N N 32 C89 C9 N8 SING N N 33 C89 C15 C16 SING Y N 34 C89 C7 N8 SING N N 35 C89 C7 C19 DOUB N N 36 C89 C18 C19 SING N N 37 C89 C18 C17 SING Y N 38 C89 N8 C11 SING N N 39 C89 C16 C17 DOUB Y N 40 C89 C11 H1 SING N N 41 C89 C11 H2 SING N N 42 C89 C11 H3 SING N N 43 C89 C15 H4 SING N N 44 C89 C16 H5 SING N N 45 C89 C17 H6 SING N N 46 C89 C19 H7 SING N N 47 C89 C20 H8 SING N N 48 C89 C20 H9 SING N N 49 C89 C22 H10 SING N N 50 C89 C24 H11 SING N N 51 C89 C25 H12 SING N N 52 C89 C26 H13 SING N N 53 C89 C3 H14 SING N N 54 C89 C30 H15 SING N N 55 C89 C30 H16 SING N N 56 C89 C31 H17 SING N N 57 C89 C31 H18 SING N N 58 C89 C33 H19 SING N N 59 C89 C33 H20 SING N N 60 C89 C34 H21 SING N N 61 C89 C34 H22 SING N N 62 C89 C35 H23 SING N N 63 C89 C35 H24 SING N N 64 C89 C35 H25 SING N N 65 C89 C4 H26 SING N N 66 C89 C5 H27 SING N N 67 # # 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 C89 InChI InChI 1.03 "InChI=1S/C28H27N5O2/c1-30-12-14-32(15-13-30)27(34)21-7-3-6-19(16-21)18-33-23-10-4-9-22-25(23)24(31(2)28(22)35)17-20-8-5-11-29-26(20)33/h3-11,16-17H,12-15,18H2,1-2H3" C89 InChIKey InChI 1.03 JRPANEMUMWGKLR-UHFFFAOYSA-N C89 SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)C(=O)c2cccc(CN3c4cccc5C(=O)N(C)C(=Cc6cccnc36)c45)c2" C89 SMILES CACTVS 3.385 "CN1CCN(CC1)C(=O)c2cccc(CN3c4cccc5C(=O)N(C)C(=Cc6cccnc36)c45)c2" C89 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)C(=O)c2cccc(c2)CN3c4cccc5c4C(=Cc6c3nccc6)N(C5=O)C" C89 SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)C(=O)c2cccc(c2)CN3c4cccc5c4C(=Cc6c3nccc6)N(C5=O)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 C89 "Create component" 2019-04-12 PDBJ C89 "Initial release" 2020-02-26 RCSB ##