data_69E # _chem_comp.id 69E _chem_comp.name "(4R)-4-methyl-6-[1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H22 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-19 _chem_comp.pdbx_modified_date 2016-04-15 _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 386.450 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 69E _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 5I8G _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 69E C4 C1 C 0 1 N N N 26.566 12.347 14.642 3.617 -0.894 1.863 C4 69E 1 69E C5 C2 C 0 1 N N N 26.353 12.430 13.165 4.963 -0.715 1.212 C5 69E 2 69E C11 C3 C 0 1 Y N N 30.866 14.702 13.739 1.525 -1.178 -2.323 C11 69E 3 69E C8 C4 C 0 1 Y N N 28.446 13.639 12.954 3.882 -0.879 -0.886 C8 69E 4 69E C9 C5 C 0 1 Y N N 28.836 14.892 12.498 3.792 -1.831 -1.889 C9 69E 5 69E C10 C6 C 0 1 Y N N 30.043 15.429 12.908 2.615 -1.977 -2.604 C10 69E 6 69E C12 C7 C 0 1 Y N N 30.496 13.429 14.188 1.605 -0.213 -1.321 C12 69E 7 69E C13 C8 C 0 1 Y N N 29.265 12.880 13.805 2.794 -0.057 -0.602 C13 69E 8 69E C1 C9 C 0 1 N N N 27.163 9.936 14.594 3.297 1.417 2.740 C1 69E 9 69E C2 C10 C 0 1 N N R 27.660 11.334 14.961 2.790 0.382 1.733 C2 69E 10 69E O6 O1 O 0 1 N N N 25.388 11.946 12.608 5.952 -0.541 1.891 O6 69E 11 69E N7 N1 N 0 1 N N N 27.253 13.097 12.455 5.060 -0.747 -0.134 N7 69E 12 69E N14 N2 N 0 1 N N N 28.932 11.588 14.240 2.903 0.928 0.378 N14 69E 13 69E C15 C11 C 0 1 Y N N 31.469 12.747 15.081 0.433 0.646 -1.018 C15 69E 14 69E C16 C12 C 0 1 Y N N 31.199 12.575 16.447 0.559 2.040 -1.062 C16 69E 15 69E C17 C13 C 0 1 Y N N 32.131 11.992 17.256 -0.507 2.843 -0.786 C17 69E 16 69E C18 C14 C 0 1 Y N N 33.344 11.549 16.725 -1.740 2.282 -0.457 C18 69E 17 69E C19 C15 C 0 1 Y N N 33.633 11.704 15.362 -1.879 0.882 -0.410 C19 69E 18 69E C20 C16 C 0 1 Y N N 32.683 12.317 14.540 -0.785 0.065 -0.698 C20 69E 19 69E C21 C17 C 0 1 Y N N 34.984 11.132 15.168 -3.274 0.618 -0.039 C21 69E 20 69E N22 N3 N 0 1 Y N N 35.400 10.686 16.319 -3.868 1.776 0.109 N22 69E 21 69E N23 N4 N 0 1 Y N N 34.434 10.930 17.284 -2.964 2.814 -0.137 N23 69E 22 69E C24 C18 C 0 1 N N N 34.566 10.586 18.693 -3.274 4.244 -0.066 C24 69E 23 69E C25 C19 C 0 1 Y N N 35.762 11.006 13.917 -3.898 -0.716 0.135 C25 69E 24 69E C26 C20 C 0 1 Y N N 36.950 10.258 13.784 -3.604 -1.876 -0.609 C26 69E 25 69E N27 N5 N 0 1 Y N N 37.333 10.353 12.543 -4.356 -2.847 -0.162 N27 69E 26 69E N28 N6 N 0 1 Y N N 36.399 11.135 11.858 -5.154 -2.350 0.875 N28 69E 27 69E C29 C21 C 0 1 Y N N 35.434 11.523 12.708 -4.857 -1.046 1.048 C29 69E 28 69E C30 C22 C 0 1 N N N 36.441 11.485 10.448 -6.138 -3.116 1.645 C30 69E 29 69E H1 H1 H 0 1 N N N 26.864 13.335 15.022 3.089 -1.717 1.380 H1 69E 30 69E H2 H2 H 0 1 N N N 25.629 12.035 15.127 3.758 -1.127 2.918 H2 69E 31 69E H3 H3 H 0 1 N N N 31.812 15.121 14.049 0.609 -1.301 -2.881 H3 69E 32 69E H4 H4 H 0 1 N N N 28.198 15.446 11.825 4.641 -2.459 -2.114 H4 69E 33 69E H5 H5 H 0 1 N N N 30.339 16.414 12.578 2.550 -2.720 -3.385 H5 69E 34 69E H6 H6 H 0 1 N N N 26.219 9.732 15.121 4.344 1.639 2.537 H6 69E 35 69E H7 H7 H 0 1 N N N 26.996 9.880 13.508 2.708 2.330 2.649 H7 69E 36 69E H8 H8 H 0 1 N N N 27.916 9.190 14.888 3.198 1.020 3.750 H8 69E 37 69E H9 H9 H 0 1 N N N 27.852 11.360 16.044 1.745 0.157 1.943 H9 69E 38 69E H10 H10 H 0 1 N N N 27.065 13.224 11.481 5.923 -0.681 -0.571 H10 69E 39 69E H11 H11 H 0 1 N N N 28.919 11.007 13.426 3.757 1.453 0.269 H11 69E 40 69E H12 H12 H 0 1 N N N 30.256 12.903 16.858 1.510 2.483 -1.316 H12 69E 41 69E H13 H13 H 0 1 N N N 31.930 11.873 18.310 -0.397 3.917 -0.823 H13 69E 42 69E H14 H14 H 0 1 N N N 32.887 12.458 13.489 -0.884 -1.010 -0.667 H14 69E 43 69E H15 H15 H 0 1 N N N 35.542 10.108 18.864 -3.614 4.591 -1.042 H15 69E 44 69E H16 H16 H 0 1 N N N 34.493 11.499 19.302 -4.059 4.409 0.671 H16 69E 45 69E H17 H17 H 0 1 N N N 33.763 9.891 18.977 -2.380 4.795 0.224 H17 69E 46 69E H18 H18 H 0 1 N N N 37.450 9.708 14.567 -2.882 -1.950 -1.409 H18 69E 47 69E H19 H19 H 0 1 N N N 34.569 12.127 12.475 -5.302 -0.381 1.774 H19 69E 48 69E H20 H20 H 0 1 N N N 37.333 11.037 9.985 -5.654 -3.557 2.516 H20 69E 49 69E H21 H21 H 0 1 N N N 35.538 11.104 9.949 -6.939 -2.454 1.971 H21 69E 50 69E H22 H22 H 0 1 N N N 36.484 12.579 10.343 -6.552 -3.907 1.020 H22 69E 51 # 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 69E C30 N28 SING N N 1 69E N28 N27 SING Y N 2 69E N28 C29 SING Y N 3 69E N7 C8 SING N N 4 69E N7 C5 SING N N 5 69E C9 C10 DOUB Y N 6 69E C9 C8 SING Y N 7 69E N27 C26 DOUB Y N 8 69E O6 C5 DOUB N N 9 69E C29 C25 DOUB Y N 10 69E C10 C11 SING Y N 11 69E C8 C13 DOUB Y N 12 69E C5 C4 SING N N 13 69E C11 C12 DOUB Y N 14 69E C26 C25 SING Y N 15 69E C13 C12 SING Y N 16 69E C13 N14 SING N N 17 69E C25 C21 SING N N 18 69E C12 C15 SING N N 19 69E N14 C2 SING N N 20 69E C20 C15 DOUB Y N 21 69E C20 C19 SING Y N 22 69E C1 C2 SING N N 23 69E C4 C2 SING N N 24 69E C15 C16 SING Y N 25 69E C21 C19 SING Y N 26 69E C21 N22 DOUB Y N 27 69E C19 C18 DOUB Y N 28 69E N22 N23 SING Y N 29 69E C16 C17 DOUB Y N 30 69E C18 C17 SING Y N 31 69E C18 N23 SING Y N 32 69E N23 C24 SING N N 33 69E C4 H1 SING N N 34 69E C4 H2 SING N N 35 69E C11 H3 SING N N 36 69E C9 H4 SING N N 37 69E C10 H5 SING N N 38 69E C1 H6 SING N N 39 69E C1 H7 SING N N 40 69E C1 H8 SING N N 41 69E C2 H9 SING N N 42 69E N7 H10 SING N N 43 69E N14 H11 SING N N 44 69E C16 H12 SING N N 45 69E C17 H13 SING N N 46 69E C20 H14 SING N N 47 69E C24 H15 SING N N 48 69E C24 H16 SING N N 49 69E C24 H17 SING N N 50 69E C26 H18 SING N N 51 69E C29 H19 SING N N 52 69E C30 H20 SING N N 53 69E C30 H21 SING N N 54 69E C30 H22 SING N N 55 # 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 69E SMILES ACDLabs 12.01 "C5C(C)Nc4c(cccc4c2ccc1n(nc(c1c2)c3cnn(c3)C)C)NC5=O" 69E InChI InChI 1.03 "InChI=1S/C22H22N6O/c1-13-9-20(29)25-18-6-4-5-16(22(18)24-13)14-7-8-19-17(10-14)21(26-28(19)3)15-11-23-27(2)12-15/h4-8,10-13,24H,9H2,1-3H3,(H,25,29)/t13-/m1/s1" 69E InChIKey InChI 1.03 BFTKDWYIRJGJCA-CYBMUJFWSA-N 69E SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CC(=O)Nc2cccc(c3ccc4n(C)nc(c5cnn(C)c5)c4c3)c2N1" 69E SMILES CACTVS 3.385 "C[CH]1CC(=O)Nc2cccc(c3ccc4n(C)nc(c5cnn(C)c5)c4c3)c2N1" 69E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@@H]1CC(=O)Nc2cccc(c2N1)c3ccc4c(c3)c(nn4C)c5cnn(c5)C" 69E SMILES "OpenEye OEToolkits" 2.0.4 "CC1CC(=O)Nc2cccc(c2N1)c3ccc4c(c3)c(nn4C)c5cnn(c5)C" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 69E "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-4-methyl-6-[1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-5-yl]-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one" 69E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(4~{R})-4-methyl-6-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 69E "Create component" 2016-02-19 RCSB 69E "Initial release" 2016-04-20 RCSB #