data_RJJ # _chem_comp.id RJJ _chem_comp.name "(5R)-N-benzyl-5-ethyl-1-methyl-1,4-diazepane-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 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 2020-02-12 _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 275.389 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RJJ _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 5QXW _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 RJJ C10 C1 C 0 1 Y N N 16.281 49.029 2.955 4.297 -0.874 0.197 C10 RJJ 1 RJJ C13 C2 C 0 1 Y N N 18.291 50.386 1.495 3.210 1.632 -0.231 C13 RJJ 2 RJJ C15 C3 C 0 1 N N N 23.195 49.367 5.765 -1.182 -1.748 -1.428 C15 RJJ 3 RJJ C17 C4 C 0 1 N N N 25.109 48.223 6.140 0.454 -2.842 -0.057 C17 RJJ 4 RJJ C01 C5 C 0 1 N N N 24.529 53.060 3.785 -3.641 2.397 0.031 C01 RJJ 5 RJJ C02 C6 C 0 1 N N N 23.296 52.410 3.171 -2.996 1.648 -1.137 C02 RJJ 6 RJJ C03 C7 C 0 1 N N R 22.807 51.040 3.777 -2.246 0.425 -0.606 C03 RJJ 7 RJJ C04 C8 C 0 1 N N N 21.285 51.116 4.120 -1.181 0.887 0.355 C04 RJJ 8 RJJ C07 C9 C 0 1 N N N 18.925 51.775 3.595 1.149 1.026 1.054 C07 RJJ 9 RJJ C08 C10 C 0 1 Y N N 18.079 50.669 2.868 2.509 0.689 0.498 C08 RJJ 10 RJJ C09 C11 C 0 1 Y N N 17.067 49.993 3.587 3.056 -0.561 0.717 C09 RJJ 11 RJJ C11 C12 C 0 1 Y N N 16.490 48.735 1.572 4.995 0.066 -0.538 C11 RJJ 12 RJJ C12 C13 C 0 1 Y N N 17.497 49.429 0.854 4.452 1.319 -0.752 C12 RJJ 13 RJJ C14 C14 C 0 1 N N N 23.512 50.758 5.138 -1.569 -0.298 -1.790 C14 RJJ 14 RJJ C18 C15 C 0 1 N N N 24.339 48.383 4.017 -1.708 -2.214 0.860 C18 RJJ 15 RJJ C19 C16 C 0 1 N N N 23.196 48.667 3.040 -2.501 -1.052 1.254 C19 RJJ 16 RJJ N06 N1 N 0 1 N N N 20.332 51.726 3.206 0.120 0.674 0.073 N06 RJJ 17 RJJ N16 N2 N 0 1 N N N 24.029 48.388 5.335 -0.636 -1.858 -0.098 N16 RJJ 18 RJJ N20 N3 N 0 1 N N N 23.008 50.091 2.700 -3.174 -0.420 0.102 N20 RJJ 19 RJJ O05 O1 O 0 1 N N N 20.867 50.692 5.134 -1.494 1.451 1.382 O05 RJJ 20 RJJ H1 H1 H 0 1 N N N 15.516 48.506 3.510 4.724 -1.851 0.368 H1 RJJ 21 RJJ H2 H2 H 0 1 N N N 19.062 50.907 0.946 2.783 2.609 -0.403 H2 RJJ 22 RJJ H3 H3 H 0 1 N N N 23.284 49.447 6.858 -2.069 -2.377 -1.497 H3 RJJ 23 RJJ H4 H4 H 0 1 N N N 22.164 49.090 5.500 -0.442 -2.104 -2.144 H4 RJJ 24 RJJ H5 H5 H 0 1 N N N 24.788 48.237 7.192 0.081 -3.812 -0.385 H5 RJJ 25 RJJ H6 H6 H 0 1 N N N 25.589 47.259 5.916 1.259 -2.520 -0.718 H6 RJJ 26 RJJ H7 H7 H 0 1 N N N 25.825 49.039 5.964 0.832 -2.924 0.962 H7 RJJ 27 RJJ H8 H8 H 0 1 N N N 24.747 54.002 3.261 -4.176 3.268 -0.348 H8 RJJ 28 RJJ H9 H9 H 0 1 N N N 24.343 53.267 4.849 -4.340 1.737 0.544 H9 RJJ 29 RJJ H10 H10 H 0 1 N N N 25.388 52.380 3.688 -2.868 2.720 0.727 H10 RJJ 30 RJJ H11 H11 H 0 1 N N N 23.512 52.239 2.106 -3.770 1.325 -1.834 H11 RJJ 31 RJJ H12 H12 H 0 1 N N N 22.466 53.126 3.267 -2.297 2.308 -1.650 H12 RJJ 32 RJJ H13 H13 H 0 1 N N N 18.518 52.763 3.334 0.983 0.463 1.973 H13 RJJ 33 RJJ H14 H14 H 0 1 N N N 18.851 51.623 4.682 1.098 2.093 1.267 H14 RJJ 34 RJJ H15 H15 H 0 1 N N N 16.902 50.224 4.629 2.512 -1.294 1.295 H15 RJJ 35 RJJ H16 H16 H 0 1 N N N 15.885 47.989 1.077 5.966 -0.178 -0.945 H16 RJJ 36 RJJ H17 H17 H 0 1 N N N 17.652 49.217 -0.194 4.999 2.055 -1.322 H17 RJJ 37 RJJ H18 H18 H 0 1 N N N 24.599 50.822 4.980 -0.671 0.249 -2.074 H18 RJJ 38 RJJ H19 H19 H 0 1 N N N 23.199 51.534 5.852 -2.257 -0.315 -2.636 H19 RJJ 39 RJJ H20 H20 H 0 1 N N N 24.746 47.390 3.774 -1.256 -2.653 1.749 H20 RJJ 40 RJJ H21 H21 H 0 1 N N N 25.114 49.147 3.854 -2.366 -2.950 0.397 H21 RJJ 41 RJJ H22 H22 H 0 1 N N N 22.263 48.297 3.489 -3.256 -1.367 1.975 H22 RJJ 42 RJJ H23 H23 H 0 1 N N N 23.398 48.117 2.109 -1.846 -0.320 1.725 H23 RJJ 43 RJJ H24 H24 H 0 1 N N N 20.634 52.104 2.330 0.374 0.287 -0.779 H24 RJJ 44 RJJ H26 H26 H 0 1 N N N 23.821 50.384 2.197 -3.571 -1.116 -0.511 H26 RJJ 45 # # 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 RJJ C12 C13 DOUB Y N 1 RJJ C12 C11 SING Y N 2 RJJ C13 C08 SING Y N 3 RJJ C11 C10 DOUB Y N 4 RJJ N20 C19 SING N N 5 RJJ N20 C03 SING N N 6 RJJ C08 C09 DOUB Y N 7 RJJ C08 C07 SING N N 8 RJJ C10 C09 SING Y N 9 RJJ C19 C18 SING N N 10 RJJ C02 C03 SING N N 11 RJJ C02 C01 SING N N 12 RJJ N06 C07 SING N N 13 RJJ N06 C04 SING N N 14 RJJ C03 C04 SING N N 15 RJJ C03 C14 SING N N 16 RJJ C18 N16 SING N N 17 RJJ C04 O05 DOUB N N 18 RJJ C14 C15 SING N N 19 RJJ N16 C15 SING N N 20 RJJ N16 C17 SING N N 21 RJJ C10 H1 SING N N 22 RJJ C13 H2 SING N N 23 RJJ C15 H3 SING N N 24 RJJ C15 H4 SING N N 25 RJJ C17 H5 SING N N 26 RJJ C17 H6 SING N N 27 RJJ C17 H7 SING N N 28 RJJ C01 H8 SING N N 29 RJJ C01 H9 SING N N 30 RJJ C01 H10 SING N N 31 RJJ C02 H11 SING N N 32 RJJ C02 H12 SING N N 33 RJJ C07 H13 SING N N 34 RJJ C07 H14 SING N N 35 RJJ C09 H15 SING N N 36 RJJ C11 H16 SING N N 37 RJJ C12 H17 SING N N 38 RJJ C14 H18 SING N N 39 RJJ C14 H19 SING N N 40 RJJ C18 H20 SING N N 41 RJJ C18 H21 SING N N 42 RJJ C19 H22 SING N N 43 RJJ C19 H23 SING N N 44 RJJ N06 H24 SING N N 45 RJJ N20 H26 SING N N 46 # # 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 RJJ SMILES ACDLabs 12.01 "c1cc(ccc1)CNC(C2(CC)CCN(C)CCN2)=O" RJJ InChI InChI 1.03 "InChI=1S/C16H25N3O/c1-3-16(9-11-19(2)12-10-18-16)15(20)17-13-14-7-5-4-6-8-14/h4-8,18H,3,9-13H2,1-2H3,(H,17,20)/t16-/m1/s1" RJJ InChIKey InChI 1.03 HCTANGJAFMIUKA-MRXNPFEDSA-N RJJ SMILES_CANONICAL CACTVS 3.385 "CC[C@@]1(CCN(C)CCN1)C(=O)NCc2ccccc2" RJJ SMILES CACTVS 3.385 "CC[C]1(CCN(C)CCN1)C(=O)NCc2ccccc2" RJJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@@]1(CCN(CCN1)C)C(=O)NCc2ccccc2" RJJ SMILES "OpenEye OEToolkits" 2.0.6 "CCC1(CCN(CCN1)C)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 RJJ "SYSTEMATIC NAME" ACDLabs 12.01 "(5R)-N-benzyl-5-ethyl-1-methyl-1,4-diazepane-5-carboxamide" RJJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5~{R})-5-ethyl-1-methyl-~{N}-(phenylmethyl)-1,4-diazepane-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 RJJ "Create component" 2020-02-12 RCSB RJJ "Initial release" 2020-04-08 RCSB ##