data_RK1 # _chem_comp.id RK1 _chem_comp.name "(7R)-N-benzyl-1,7-diethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine-7-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H25 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-13 _chem_comp.pdbx_modified_date 2020-04-03 _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 287.400 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RK1 _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 5QXX _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 RK1 C10 C1 C 0 1 N N N 4.713 26.060 12.095 -2.029 -0.148 -2.084 C10 RK1 1 RK1 C15 C2 C 0 1 N N N 8.023 29.401 13.342 1.672 -1.377 0.203 C15 RK1 2 RK1 C17 C3 C 0 1 Y N N 6.615 31.573 13.141 3.422 0.120 1.183 C17 RK1 3 RK1 C20 C4 C 0 1 Y N N 8.890 33.149 13.153 4.836 0.138 -1.192 C20 RK1 4 RK1 C21 C5 C 0 1 Y N N 9.023 31.773 13.243 3.665 -0.590 -1.091 C21 RK1 5 RK1 C01 C6 C 0 1 N N N 6.277 26.943 8.299 -1.811 3.621 -0.622 C01 RK1 6 RK1 C02 C7 C 0 1 N N N 5.256 26.923 9.424 -2.265 2.210 -1.000 C02 RK1 7 RK1 C04 C8 C 0 1 N N N 5.536 29.107 9.945 -2.125 1.402 1.282 C04 RK1 8 RK1 C05 C9 C 0 1 N N N 4.212 29.802 9.655 -1.378 0.410 2.178 C05 RK1 9 RK1 C07 C10 C 0 1 N N N 3.339 29.746 11.943 -2.835 -1.356 1.381 C07 RK1 10 RK1 C08 C11 C 0 1 N N N 3.458 28.194 11.848 -3.154 -0.642 0.099 C08 RK1 11 RK1 C09 C12 C 0 1 N N R 4.879 27.552 11.672 -1.868 -0.136 -0.563 C09 RK1 12 RK1 C11 C13 C 0 1 N N N 3.436 25.351 11.598 -2.313 -1.576 -2.556 C11 RK1 13 RK1 C12 C14 C 0 1 N N N 5.833 28.223 12.748 -0.710 -1.014 -0.165 C12 RK1 14 RK1 C16 C15 C 0 1 Y N N 7.901 30.971 13.239 2.955 -0.594 0.095 C16 RK1 15 RK1 C18 C16 C 0 1 Y N N 6.483 32.929 13.050 4.596 0.842 1.083 C18 RK1 16 RK1 C19 C17 C 0 1 Y N N 7.620 33.734 13.051 5.304 0.851 -0.104 C19 RK1 17 RK1 N03 N1 N 0 1 N N N 5.489 27.777 10.377 -1.637 1.235 -0.098 N03 RK1 18 RK1 N06 N2 N 0 1 N N N 3.686 30.512 10.784 -2.097 -0.854 2.281 N06 RK1 19 RK1 N14 N3 N 0 1 N N N 7.149 28.740 12.367 0.545 -0.523 -0.184 N14 RK1 20 RK1 O13 O1 O 0 1 N N N 5.458 28.331 13.872 -0.906 -2.162 0.172 O13 RK1 21 RK1 H1 H1 H 0 1 N N N 4.713 26.020 13.194 -2.859 0.500 -2.367 H1 RK1 22 RK1 H2 H2 H 0 1 N N N 5.579 25.503 11.708 -1.112 0.212 -2.549 H2 RK1 23 RK1 H3 H3 H 0 1 N N N 7.736 29.084 14.355 1.717 -2.241 -0.460 H3 RK1 24 RK1 H4 H4 H 0 1 N N N 9.065 29.108 13.147 1.536 -1.713 1.230 H4 RK1 25 RK1 H5 H5 H 0 1 N N N 5.733 30.950 13.139 2.867 0.117 2.110 H5 RK1 26 RK1 H6 H6 H 0 1 N N N 9.770 33.775 13.161 5.391 0.141 -2.119 H6 RK1 27 RK1 H7 H7 H 0 1 N N N 10.005 31.329 13.316 3.305 -1.155 -1.938 H7 RK1 28 RK1 H8 H8 H 0 1 N N N 6.003 26.194 7.541 -2.278 4.344 -1.291 H8 RK1 29 RK1 H9 H9 H 0 1 N N N 6.295 27.941 7.838 -2.106 3.834 0.406 H9 RK1 30 RK1 H10 H10 H 0 1 N N N 7.273 26.708 8.703 -0.727 3.690 -0.710 H10 RK1 31 RK1 H11 H11 H 0 1 N N N 4.268 27.147 8.996 -3.349 2.140 -0.912 H11 RK1 32 RK1 H12 H12 H 0 1 N N N 5.246 25.914 9.861 -1.970 1.997 -2.028 H12 RK1 33 RK1 H13 H13 H 0 1 N N N 6.130 29.132 9.020 -3.195 1.198 1.321 H13 RK1 34 RK1 H14 H14 H 0 1 N N N 6.049 29.688 10.725 -1.932 2.420 1.620 H14 RK1 35 RK1 H15 H15 H 0 1 N N N 4.365 30.517 8.833 -0.389 0.225 1.759 H15 RK1 36 RK1 H16 H16 H 0 1 N N N 3.479 29.042 9.348 -1.268 0.840 3.173 H16 RK1 37 RK1 H17 H17 H 0 1 N N N 3.006 30.226 12.851 -3.252 -2.339 1.543 H17 RK1 38 RK1 H18 H18 H 0 1 N N N 2.851 27.876 10.988 -3.663 -1.328 -0.578 H18 RK1 39 RK1 H19 H19 H 0 1 N N N 3.029 27.780 12.772 -3.806 0.205 0.311 H19 RK1 40 RK1 H20 H20 H 0 1 N N N 3.430 24.311 11.957 -1.483 -2.224 -2.273 H20 RK1 41 RK1 H21 H21 H 0 1 N N N 2.551 25.877 11.984 -3.230 -1.937 -2.091 H21 RK1 42 RK1 H22 H22 H 0 1 N N N 3.417 25.359 10.498 -2.427 -1.584 -3.640 H22 RK1 43 RK1 H23 H23 H 0 1 N N N 5.502 33.375 12.978 4.962 1.400 1.933 H23 RK1 44 RK1 H24 H24 H 0 1 N N N 7.523 34.807 12.973 6.221 1.415 -0.183 H24 RK1 45 RK1 H26 H26 H 0 1 N N N 7.459 28.640 11.421 0.703 0.395 -0.454 H26 RK1 46 # # 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 RK1 C01 C02 SING N N 1 RK1 C02 N03 SING N N 2 RK1 C05 C04 SING N N 3 RK1 C05 N06 SING N N 4 RK1 C04 N03 SING N N 5 RK1 N03 C09 SING N N 6 RK1 N06 C07 DOUB N N 7 RK1 C11 C10 SING N N 8 RK1 C09 C08 SING N N 9 RK1 C09 C10 SING N N 10 RK1 C09 C12 SING N N 11 RK1 C08 C07 SING N N 12 RK1 N14 C12 SING N N 13 RK1 N14 C15 SING N N 14 RK1 C12 O13 DOUB N N 15 RK1 C18 C19 DOUB Y N 16 RK1 C18 C17 SING Y N 17 RK1 C19 C20 SING Y N 18 RK1 C17 C16 DOUB Y N 19 RK1 C20 C21 DOUB Y N 20 RK1 C16 C21 SING Y N 21 RK1 C16 C15 SING N N 22 RK1 C10 H1 SING N N 23 RK1 C10 H2 SING N N 24 RK1 C15 H3 SING N N 25 RK1 C15 H4 SING N N 26 RK1 C17 H5 SING N N 27 RK1 C20 H6 SING N N 28 RK1 C21 H7 SING N N 29 RK1 C01 H8 SING N N 30 RK1 C01 H9 SING N N 31 RK1 C01 H10 SING N N 32 RK1 C02 H11 SING N N 33 RK1 C02 H12 SING N N 34 RK1 C04 H13 SING N N 35 RK1 C04 H14 SING N N 36 RK1 C05 H15 SING N N 37 RK1 C05 H16 SING N N 38 RK1 C07 H17 SING N N 39 RK1 C08 H18 SING N N 40 RK1 C08 H19 SING N N 41 RK1 C11 H20 SING N N 42 RK1 C11 H21 SING N N 43 RK1 C11 H22 SING N N 44 RK1 C18 H23 SING N N 45 RK1 C19 H24 SING N N 46 RK1 N14 H26 SING N N 47 # # 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 RK1 SMILES ACDLabs 12.01 "C(C1(CC=NCCN1CC)C(=O)NCc2ccccc2)C" RK1 InChI InChI 1.03 "InChI=1S/C17H25N3O/c1-3-17(10-11-18-12-13-20(17)4-2)16(21)19-14-15-8-6-5-7-9-15/h5-9,11H,3-4,10,12-14H2,1-2H3,(H,19,21)/t17-/m1/s1" RK1 InChIKey InChI 1.03 ZQBDTUTZFRWAGO-QGZVFWFLSA-N RK1 SMILES_CANONICAL CACTVS 3.385 "CCN1CCN=CC[C@]1(CC)C(=O)NCc2ccccc2" RK1 SMILES CACTVS 3.385 "CCN1CCN=CC[C]1(CC)C(=O)NCc2ccccc2" RK1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@@]1(CC=NCCN1CC)C(=O)NCc2ccccc2" RK1 SMILES "OpenEye OEToolkits" 2.0.6 "CCC1(CC=NCCN1CC)C(=O)NCc2ccccc2" # # 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 RK1 "SYSTEMATIC NAME" ACDLabs 12.01 "(7R)-N-benzyl-1,7-diethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine-7-carboxamide" RK1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5~{R})-4,5-diethyl-~{N}-(phenylmethyl)-3,6-dihydro-2~{H}-1,4-diazepine-5-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 RK1 "Create component" 2020-02-13 RCSB RK1 "Initial release" 2020-04-08 RCSB ##