data_40X # _chem_comp.id 40X _chem_comp.name "(6S)-2-chloro-8,11,11-trimethyl-9-oxo-6-propyl-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 "C23 H27 Cl 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 414.925 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 40X _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 4XIR _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 40X N1 N1 N 0 1 N N N -2.412 -11.543 -24.054 5.280 0.821 -0.819 N1 40X 1 40X C4 C1 C 0 1 N N N 4.244 -8.676 -23.165 -0.021 -2.466 1.165 C4 40X 2 40X C5 C2 C 0 1 Y N N 4.803 -9.976 -23.523 -1.144 -1.522 0.817 C5 40X 3 40X C6 C3 C 0 1 Y N N 6.146 -10.234 -23.550 -2.463 -1.765 0.883 C6 40X 4 40X C7 C4 C 0 1 Y N N 6.285 -11.599 -24.007 -3.117 -0.542 0.447 C7 40X 5 40X C8 C5 C 0 1 Y N N 5.013 -12.089 -24.259 -2.110 0.368 0.143 C8 40X 6 40X C10 C6 C 0 1 Y N N 1.927 -12.132 -23.667 0.706 1.536 0.638 C10 40X 7 40X C13 C7 C 0 1 Y N N 0.686 -9.992 -25.000 2.603 -0.119 -0.564 C13 40X 8 40X C15 C8 C 0 1 N N N -1.539 -11.099 -24.948 4.356 1.619 -0.247 C15 40X 9 40X C17 C9 C 0 1 N N N 5.831 -14.122 -25.544 -3.813 1.811 -0.932 C17 40X 10 40X C20 C10 C 0 1 N N N 5.980 -13.517 -26.945 -3.864 0.964 -2.205 C20 40X 11 40X C21 C11 C 0 1 N N N 5.532 -15.611 -25.675 -4.167 3.259 -1.278 C21 40X 12 40X C22 C12 C 0 1 N N N 7.298 -9.309 -23.258 -3.129 -3.045 1.319 C22 40X 13 40X O2 O1 O 0 1 N N N 8.580 -12.129 -24.175 -5.414 -1.041 0.378 O2 40X 14 40X C19 C13 C 0 1 N N N 7.414 -12.503 -24.287 -4.537 -0.205 0.310 C19 40X 15 40X C18 C14 C 0 1 N N N 7.125 -13.920 -24.735 -4.832 1.270 0.075 C18 40X 16 40X C16 C15 C 0 1 N N N 4.674 -13.442 -24.805 -2.397 1.763 -0.351 C16 40X 17 40X N N2 N 0 1 Y N N 4.114 -11.094 -23.958 -0.941 -0.234 0.368 N 40X 18 40X C9 C16 C 0 1 Y N N 2.685 -11.060 -24.113 0.356 0.273 0.197 C9 40X 19 40X C14 C17 C 0 1 Y N N 2.059 -9.993 -24.777 1.300 -0.550 -0.431 C14 40X 20 40X C12 C18 C 0 1 Y N N -0.077 -11.106 -24.597 2.964 1.152 -0.105 C12 40X 21 40X O1 O2 O 0 1 N N N -1.902 -10.666 -26.037 4.671 2.724 0.153 O1 40X 22 40X C11 C19 C 0 1 Y N N 0.572 -12.164 -23.938 2.006 1.980 0.489 C11 40X 23 40X CL CL1 CL 0 0 N N N -0.249 -13.624 -23.511 2.450 3.566 1.037 CL 40X 24 40X O O3 O 0 1 N N N 2.822 -8.963 -25.308 0.892 -1.730 -0.956 O 40X 25 40X C3 C20 C 0 1 N N S 3.470 -8.082 -24.339 0.718 -2.874 -0.115 C3 40X 26 40X C2 C21 C 0 1 N N N 2.663 -6.843 -24.079 2.087 -3.451 0.249 C2 40X 27 40X C1 C22 C 0 1 N N N 3.470 -5.582 -24.206 2.772 -3.977 -1.014 C1 40X 28 40X C C23 C 0 1 N N N 3.939 -5.300 -25.635 4.141 -4.554 -0.649 C 40X 29 40X H1 H1 H 0 1 N N N -3.390 -11.529 -24.261 5.029 -0.060 -1.138 H1 40X 30 40X H2 H2 H 0 1 N N N -2.092 -11.891 -23.173 6.194 1.130 -0.916 H2 40X 31 40X H3 H3 H 0 1 N N N 5.062 -7.994 -22.889 0.674 -1.970 1.843 H3 40X 32 40X H4 H4 H 0 1 N N N 3.564 -8.798 -22.309 -0.429 -3.354 1.648 H4 40X 33 40X H5 H5 H 0 1 N N N 2.391 -12.935 -23.113 -0.034 2.173 1.097 H5 40X 34 40X H6 H6 H 0 1 N N N 0.210 -9.147 -25.476 3.342 -0.760 -1.022 H6 40X 35 40X H7 H7 H 0 1 N N N 6.196 -12.442 -26.860 -3.602 -0.067 -1.966 H7 40X 36 40X H8 H8 H 0 1 N N N 6.806 -14.016 -27.474 -4.870 0.995 -2.623 H8 40X 37 40X H9 H9 H 0 1 N N N 5.045 -13.659 -27.507 -3.156 1.359 -2.934 H9 40X 38 40X H10 H10 H 0 1 N N N 5.424 -16.053 -24.674 -3.458 3.642 -2.012 H10 40X 39 40X H11 H11 H 0 1 N N N 4.598 -15.749 -26.240 -5.175 3.298 -1.692 H11 40X 40 40X H12 H12 H 0 1 N N N 6.358 -16.105 -26.206 -4.122 3.869 -0.376 H12 40X 41 40X H13 H13 H 0 1 N N N 7.586 -8.780 -24.178 -3.304 -3.016 2.394 H13 40X 42 40X H14 H14 H 0 1 N N N 6.996 -8.578 -22.494 -4.081 -3.155 0.799 H14 40X 43 40X H15 H15 H 0 1 N N N 8.153 -9.894 -22.888 -2.484 -3.891 1.078 H15 40X 44 40X H16 H16 H 0 1 N N N 7.062 -14.551 -23.836 -4.745 1.815 1.015 H16 40X 45 40X H17 H17 H 0 1 N N N 7.967 -14.254 -25.359 -5.840 1.384 -0.324 H17 40X 46 40X H18 H18 H 0 1 N N N 3.833 -13.332 -25.505 -2.321 2.466 0.479 H18 40X 47 40X H19 H19 H 0 1 N N N 4.371 -14.087 -23.967 -1.677 2.032 -1.124 H19 40X 48 40X H20 H20 H 0 1 N N N 4.294 -7.671 -24.941 0.136 -3.628 -0.645 H20 40X 49 40X H21 H21 H 0 1 N N N 1.836 -6.805 -24.803 2.702 -2.672 0.698 H21 40X 50 40X H22 H22 H 0 1 N N N 2.255 -6.897 -23.059 1.960 -4.268 0.960 H22 40X 51 40X H23 H23 H 0 1 N N N 4.356 -5.669 -23.559 2.157 -4.757 -1.463 H23 40X 52 40X H24 H24 H 0 1 N N N 2.851 -4.737 -23.869 2.899 -3.161 -1.725 H24 40X 53 40X H25 H25 H 0 1 N N N 4.521 -4.367 -25.653 4.756 -3.774 -0.200 H25 40X 54 40X H26 H26 H 0 1 N N N 4.569 -6.131 -25.985 4.014 -5.371 0.061 H26 40X 55 40X H27 H27 H 0 1 N N N 3.065 -5.200 -26.295 4.629 -4.929 -1.549 H27 40X 56 # 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 40X C20 C17 SING N N 1 40X O1 C15 DOUB N N 2 40X C21 C17 SING N N 3 40X C C1 SING N N 4 40X C17 C16 SING N N 5 40X C17 C18 SING N N 6 40X O C14 SING N N 7 40X O C3 SING N N 8 40X C13 C14 DOUB Y N 9 40X C13 C12 SING Y N 10 40X C15 C12 SING N N 11 40X C15 N1 SING N N 12 40X C16 C8 SING N N 13 40X C14 C9 SING Y N 14 40X C18 C19 SING N N 15 40X C12 C11 DOUB Y N 16 40X C3 C2 SING N N 17 40X C3 C4 SING N N 18 40X C19 O2 DOUB N N 19 40X C19 C7 SING N N 20 40X C8 C7 DOUB Y N 21 40X C8 N SING Y N 22 40X C1 C2 SING N N 23 40X C9 N SING N N 24 40X C9 C10 DOUB Y N 25 40X C7 C6 SING Y N 26 40X N C5 SING Y N 27 40X C11 C10 SING Y N 28 40X C11 CL SING N N 29 40X C6 C5 DOUB Y N 30 40X C6 C22 SING N N 31 40X C5 C4 SING N N 32 40X N1 H1 SING N N 33 40X N1 H2 SING N N 34 40X C4 H3 SING N N 35 40X C4 H4 SING N N 36 40X C10 H5 SING N N 37 40X C13 H6 SING N N 38 40X C20 H7 SING N N 39 40X C20 H8 SING N N 40 40X C20 H9 SING N N 41 40X C21 H10 SING N N 42 40X C21 H11 SING N N 43 40X C21 H12 SING N N 44 40X C22 H13 SING N N 45 40X C22 H14 SING N N 46 40X C22 H15 SING N N 47 40X C18 H16 SING N N 48 40X C18 H17 SING N N 49 40X C16 H18 SING N N 50 40X C16 H19 SING N N 51 40X C3 H20 SING N N 52 40X C2 H21 SING N N 53 40X C2 H22 SING N N 54 40X C1 H23 SING N N 55 40X C1 H24 SING N N 56 40X C H25 SING N N 57 40X C H26 SING N N 58 40X C H27 SING N N 59 # 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 40X SMILES ACDLabs 12.01 "O=C(N)c3cc4OC(Cc1n(c2c(c1C)C(=O)CC(C2)(C)C)c4cc3Cl)CCC" 40X InChI InChI 1.03 "InChI=1S/C23H27ClN2O3/c1-5-6-13-7-16-12(2)21-18(10-23(3,4)11-19(21)27)26(16)17-9-15(24)14(22(25)28)8-20(17)29-13/h8-9,13H,5-7,10-11H2,1-4H3,(H2,25,28)/t13-/m0/s1" 40X InChIKey InChI 1.03 TXWPKOAVOIYSHT-ZDUSSCGKSA-N 40X SMILES_CANONICAL CACTVS 3.385 "CCC[C@H]1Cc2n(c3CC(C)(C)CC(=O)c3c2C)c4cc(Cl)c(cc4O1)C(N)=O" 40X SMILES CACTVS 3.385 "CCC[CH]1Cc2n(c3CC(C)(C)CC(=O)c3c2C)c4cc(Cl)c(cc4O1)C(N)=O" 40X SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCC[C@H]1Cc2c(c3c(n2-c4cc(c(cc4O1)C(=O)N)Cl)CC(CC3=O)(C)C)C" 40X SMILES "OpenEye OEToolkits" 1.9.2 "CCCC1Cc2c(c3c(n2-c4cc(c(cc4O1)C(=O)N)Cl)CC(CC3=O)(C)C)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 40X "SYSTEMATIC NAME" ACDLabs 12.01 "(6S)-2-chloro-8,11,11-trimethyl-9-oxo-6-propyl-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 40X "Create component" 2015-01-08 RCSB 40X "Initial release" 2015-03-04 RCSB #