data_40Y # _chem_comp.id 40Y _chem_comp.name "8,11,11-trimethyl-9-oxo-6,7,9,10,11,12-hexahydroindolo[2,1-d][1,5]benzoxazepine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H22 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-08 _chem_comp.pdbx_modified_date 2015-02-27 _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 338.400 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 40Y _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 4XIQ _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 40Y N1 N1 N 0 1 N N N -2.398 -11.643 -24.236 -5.633 1.877 -0.792 N1 40Y 1 40Y C4 C1 C 0 1 Y N N 6.250 -11.714 -24.100 2.550 -0.483 -0.354 C4 40Y 2 40Y C5 C2 C 0 1 N N N 7.386 -12.645 -24.307 3.918 0.045 -0.333 C5 40Y 3 40Y C6 C3 C 0 1 N N N 7.091 -14.077 -24.698 4.030 1.557 -0.461 C6 40Y 4 40Y C7 C4 C 0 1 N N N 5.813 -14.291 -25.526 2.947 2.196 0.414 C7 40Y 5 40Y C8 C5 C 0 1 N N N 4.651 -13.587 -24.816 1.551 1.843 -0.106 C8 40Y 6 40Y C10 C6 C 0 1 N N N 5.996 -13.723 -26.936 3.096 1.683 1.848 C10 40Y 7 40Y C13 C7 C 0 1 Y N N 0.487 -12.155 -24.034 -2.844 1.308 -0.909 C13 40Y 8 40Y C15 C8 C 0 1 Y N N 0.711 -10.117 -25.312 -3.188 -0.518 0.643 C15 40Y 9 40Y C17 C9 C 0 1 N N N 3.303 -8.087 -24.621 -0.979 -3.056 0.832 C17 40Y 10 40Y O2 O1 O 0 1 N N N -1.933 -10.710 -26.218 -5.884 0.189 0.630 O2 40Y 11 40Y C19 C10 C 0 1 N N N -1.559 -11.150 -25.135 -5.140 0.855 -0.064 C19 40Y 12 40Y C14 C11 C 0 1 Y N N -0.091 -11.141 -24.804 -3.698 0.543 -0.111 C14 40Y 13 40Y C12 C12 C 0 1 Y N N 1.850 -12.168 -23.780 -1.498 1.007 -0.966 C12 40Y 14 40Y C16 C13 C 0 1 Y N N 2.074 -10.131 -25.066 -1.840 -0.806 0.596 C16 40Y 15 40Y O1 O2 O 0 1 N N N 2.836 -9.088 -25.565 -1.297 -1.774 1.381 O1 40Y 16 40Y C18 C14 C 0 1 N N N 4.217 -8.652 -23.551 -0.285 -2.878 -0.524 C18 40Y 17 40Y C2 C15 C 0 1 Y N N 4.779 -10.030 -23.769 0.713 -1.752 -0.435 C2 40Y 18 40Y C11 C16 C 0 1 Y N N 2.657 -11.157 -24.311 -0.998 -0.053 -0.231 C11 40Y 19 40Y N N2 N 0 1 Y N N 4.083 -11.183 -24.121 0.353 -0.427 -0.304 N 40Y 20 40Y C3 C17 C 0 1 Y N N 4.979 -12.208 -24.328 1.438 0.347 -0.254 C3 40Y 21 40Y C9 C18 C 0 1 N N N 5.507 -15.781 -25.636 3.119 3.717 0.404 C9 40Y 22 40Y O O3 O 0 1 N N N 8.554 -12.273 -24.208 4.891 -0.673 -0.223 O 40Y 23 40Y C1 C19 C 0 1 Y N N 6.118 -10.316 -23.743 2.052 -1.844 -0.474 C1 40Y 24 40Y C C20 C 0 1 N N N 7.272 -9.394 -23.456 2.872 -3.101 -0.615 C 40Y 25 40Y H1 H1 H 0 1 N N N -3.379 -11.667 -24.428 -6.580 2.082 -0.761 H1 40Y 26 40Y H2 H2 H 0 1 N N N -2.050 -11.991 -23.366 -5.038 2.411 -1.343 H2 40Y 27 40Y H3 H3 H 0 1 N N N 6.999 -14.668 -23.775 5.014 1.882 -0.124 H3 40Y 28 40Y H4 H4 H 0 1 N N N 7.942 -14.449 -25.287 3.883 1.849 -1.501 H4 40Y 29 40Y H5 H5 H 0 1 N N N 3.809 -13.513 -25.520 0.799 2.199 0.599 H5 40Y 30 40Y H6 H6 H 0 1 N N N 4.353 -14.198 -23.951 1.394 2.315 -1.076 H6 40Y 31 40Y H7 H7 H 0 1 N N N 6.218 -12.647 -26.873 2.964 0.601 1.862 H7 40Y 32 40Y H8 H8 H 0 1 N N N 6.829 -14.240 -27.434 4.089 1.933 2.222 H8 40Y 33 40Y H9 H9 H 0 1 N N N 5.073 -13.874 -27.514 2.341 2.150 2.481 H9 40Y 34 40Y H10 H10 H 0 1 N N N -0.137 -12.939 -23.631 -3.237 2.135 -1.482 H10 40Y 35 40Y H11 H11 H 0 1 N N N 0.272 -9.320 -25.893 -3.848 -1.110 1.261 H11 40Y 36 40Y H12 H12 H 0 1 N N N 3.853 -7.313 -25.176 -0.314 -3.587 1.513 H12 40Y 37 40Y H13 H13 H 0 1 N N N 2.428 -7.635 -24.130 -1.895 -3.630 0.698 H13 40Y 38 40Y H14 H14 H 0 1 N N N 2.284 -12.952 -23.177 -0.837 1.598 -1.582 H14 40Y 39 40Y H15 H15 H 0 1 N N N 5.068 -7.963 -23.448 0.231 -3.800 -0.791 H15 40Y 40 40Y H16 H16 H 0 1 N N N 3.647 -8.674 -22.610 -1.029 -2.644 -1.285 H16 40Y 41 40Y H17 H17 H 0 1 N N N 5.373 -16.204 -24.629 2.364 4.172 1.045 H17 40Y 42 40Y H18 H18 H 0 1 N N N 4.585 -15.924 -26.219 4.112 3.973 0.773 H18 40Y 43 40Y H19 H19 H 0 1 N N N 6.342 -16.291 -26.139 3.003 4.089 -0.614 H19 40Y 44 40Y H20 H20 H 0 1 N N N 7.608 -8.924 -24.392 3.092 -3.503 0.373 H20 40Y 45 40Y H21 H21 H 0 1 N N N 6.952 -8.615 -22.749 2.311 -3.837 -1.191 H21 40Y 46 40Y H22 H22 H 0 1 N N N 8.101 -9.969 -23.017 3.804 -2.871 -1.131 H22 40Y 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 40Y C10 C7 SING N N 1 40Y O2 C19 DOUB N N 2 40Y C9 C7 SING N N 3 40Y O1 C16 SING N N 4 40Y O1 C17 SING N N 5 40Y C7 C8 SING N N 6 40Y C7 C6 SING N N 7 40Y C15 C16 DOUB Y N 8 40Y C15 C14 SING Y N 9 40Y C19 C14 SING N N 10 40Y C19 N1 SING N N 11 40Y C16 C11 SING Y N 12 40Y C8 C3 SING N N 13 40Y C14 C13 DOUB Y N 14 40Y C6 C5 SING N N 15 40Y C17 C18 SING N N 16 40Y C3 N SING Y N 17 40Y C3 C4 DOUB Y N 18 40Y C11 N SING N N 19 40Y C11 C12 DOUB Y N 20 40Y C5 O DOUB N N 21 40Y C5 C4 SING N N 22 40Y N C2 SING Y N 23 40Y C4 C1 SING Y N 24 40Y C13 C12 SING Y N 25 40Y C2 C1 DOUB Y N 26 40Y C2 C18 SING N N 27 40Y C1 C SING N N 28 40Y N1 H1 SING N N 29 40Y N1 H2 SING N N 30 40Y C6 H3 SING N N 31 40Y C6 H4 SING N N 32 40Y C8 H5 SING N N 33 40Y C8 H6 SING N N 34 40Y C10 H7 SING N N 35 40Y C10 H8 SING N N 36 40Y C10 H9 SING N N 37 40Y C13 H10 SING N N 38 40Y C15 H11 SING N N 39 40Y C17 H12 SING N N 40 40Y C17 H13 SING N N 41 40Y C12 H14 SING N N 42 40Y C18 H15 SING N N 43 40Y C18 H16 SING N N 44 40Y C9 H17 SING N N 45 40Y C9 H18 SING N N 46 40Y C9 H19 SING N N 47 40Y C H20 SING N N 48 40Y C H21 SING N N 49 40Y C H22 SING N N 50 # 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 40Y SMILES ACDLabs 12.01 "O=C(N)c3cc4OCCc1n(c2c(c1C)C(=O)CC(C2)(C)C)c4cc3" 40Y InChI InChI 1.03 "InChI=1S/C20H22N2O3/c1-11-13-6-7-25-17-8-12(19(21)24)4-5-14(17)22(13)15-9-20(2,3)10-16(23)18(11)15/h4-5,8H,6-7,9-10H2,1-3H3,(H2,21,24)" 40Y InChIKey InChI 1.03 CXFXSTHDYJQJAP-UHFFFAOYSA-N 40Y SMILES_CANONICAL CACTVS 3.385 "Cc1c2CCOc3cc(ccc3n2c4CC(C)(C)CC(=O)c14)C(N)=O" 40Y SMILES CACTVS 3.385 "Cc1c2CCOc3cc(ccc3n2c4CC(C)(C)CC(=O)c14)C(N)=O" 40Y SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(cc4OCC2)C(=O)N" 40Y SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(cc4OCC2)C(=O)N" # 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 40Y "SYSTEMATIC NAME" ACDLabs 12.01 "8,11,11-trimethyl-9-oxo-6,7,9,10,11,12-hexahydroindolo[2,1-d][1,5]benzoxazepine-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 40Y "Create component" 2015-01-08 RCSB 40Y "Initial release" 2015-03-04 RCSB #