data_RW7 # _chem_comp.id RW7 _chem_comp.name "(3S)-3,4-dimethyl-3-propyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H18 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-27 _chem_comp.pdbx_modified_date 2020-07-03 _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 246.305 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RW7 _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 5R4Q _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 RW7 N1 N1 N 0 1 N N N 41.278 -21.835 -30.031 0.106 -0.450 1.705 N1 RW7 1 RW7 C4 C1 C 0 1 Y N N 39.374 -18.100 -30.213 3.536 0.046 -0.610 C4 RW7 2 RW7 C5 C2 C 0 1 Y N N 40.713 -18.181 -29.885 3.440 -0.974 0.323 C5 RW7 3 RW7 C6 C3 C 0 1 Y N N 41.339 -19.407 -29.822 2.295 -1.119 1.074 C6 RW7 4 RW7 C7 C4 C 0 1 Y N N 40.630 -20.580 -30.092 1.218 -0.244 0.908 C7 RW7 5 RW7 C8 C5 C 0 1 N N N 37.743 -22.822 -32.766 -2.062 2.463 -0.598 C8 RW7 6 RW7 C10 C6 C 0 1 N N N 39.763 -24.489 -31.988 -3.043 -0.028 -0.271 C10 RW7 7 RW7 C13 C7 C 0 1 N N N 41.695 -21.712 -35.202 -0.641 -3.266 -1.848 C13 RW7 8 RW7 C1 C8 C 0 1 N N N 38.416 -21.701 -30.728 0.227 1.738 -0.285 C1 RW7 9 RW7 C11 C9 C 0 1 N N N 40.803 -23.028 -33.234 -0.848 -0.893 -1.095 C11 RW7 10 RW7 C12 C10 C 0 1 N N N 40.794 -21.715 -33.991 -1.319 -2.327 -0.848 C12 RW7 11 RW7 C14 C11 C 0 1 N N N 40.888 -23.036 -30.526 -1.160 -0.361 1.306 C14 RW7 12 RW7 C2 C12 C 0 1 Y N N 39.261 -20.501 -30.426 1.309 0.779 -0.034 C2 RW7 13 RW7 C3 C13 C 0 1 Y N N 38.661 -19.251 -30.474 2.485 0.915 -0.790 C3 RW7 14 RW7 C9 C14 C 0 1 N N S 40.111 -22.999 -31.860 -1.525 0.046 -0.095 C9 RW7 15 RW7 N2 N2 N 0 1 N N N 38.751 -22.476 -31.769 -1.072 1.418 -0.322 N2 RW7 16 RW7 O1 O1 O 0 1 N N N 37.424 -21.919 -30.042 0.531 2.900 -0.472 O1 RW7 17 RW7 O2 O2 O 0 1 N N N 41.134 -24.091 -29.969 -2.045 -0.617 2.095 O2 RW7 18 RW7 H1 H1 H 0 1 N N N 42.155 -21.838 -29.551 0.262 -0.683 2.634 H1 RW7 19 RW7 H2 H2 H 0 1 N N N 38.887 -17.138 -30.265 4.436 0.159 -1.195 H2 RW7 20 RW7 H3 H3 H 0 1 N N N 41.272 -17.280 -29.677 4.265 -1.657 0.461 H3 RW7 21 RW7 H4 H4 H 0 1 N N N 42.386 -19.461 -29.562 2.229 -1.916 1.799 H4 RW7 22 RW7 H5 H5 H 0 1 N N N 36.793 -22.327 -32.515 -2.385 2.914 0.340 H5 RW7 23 RW7 H6 H6 H 0 1 N N N 38.079 -22.487 -33.759 -1.616 3.227 -1.234 H6 RW7 24 RW7 H7 H7 H 0 1 N N N 37.597 -23.912 -32.777 -2.921 2.024 -1.105 H7 RW7 25 RW7 H8 H8 H 0 1 N N N 39.216 -24.817 -31.092 -3.380 -1.049 -0.094 H8 RW7 26 RW7 H9 H9 H 0 1 N N N 39.135 -24.644 -32.878 -3.525 0.641 0.443 H9 RW7 27 RW7 H10 H10 H 0 1 N N N 40.689 -25.075 -32.086 -3.307 0.272 -1.285 H10 RW7 28 RW7 H11 H11 H 0 1 N N N 41.638 -20.733 -35.699 -0.977 -4.288 -1.672 H11 RW7 29 RW7 H12 H12 H 0 1 N N N 42.732 -21.904 -34.888 -0.903 -2.967 -2.863 H12 RW7 30 RW7 H13 H13 H 0 1 N N N 41.372 -22.497 -35.901 0.440 -3.212 -1.722 H13 RW7 31 RW7 H14 H14 H 0 1 N N N 40.296 -23.782 -33.854 0.234 -0.839 -0.968 H14 RW7 32 RW7 H15 H15 H 0 1 N N N 41.851 -23.325 -33.081 -1.110 -0.594 -2.109 H15 RW7 33 RW7 H16 H16 H 0 1 N N N 41.125 -20.918 -33.309 -2.400 -2.381 -0.975 H16 RW7 34 RW7 H17 H17 H 0 1 N N N 39.765 -21.511 -34.322 -1.056 -2.626 0.167 H17 RW7 35 RW7 H18 H18 H 0 1 N N N 37.612 -19.178 -30.721 2.565 1.707 -1.519 H18 RW7 36 # # 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 RW7 C13 C12 SING N N 1 RW7 C12 C11 SING N N 2 RW7 C11 C9 SING N N 3 RW7 C8 N2 SING N N 4 RW7 C10 C9 SING N N 5 RW7 C9 N2 SING N N 6 RW7 C9 C14 SING N N 7 RW7 N2 C1 SING N N 8 RW7 C1 C2 SING N N 9 RW7 C1 O1 DOUB N N 10 RW7 C14 N1 SING N N 11 RW7 C14 O2 DOUB N N 12 RW7 C3 C2 DOUB Y N 13 RW7 C3 C4 SING Y N 14 RW7 C2 C7 SING Y N 15 RW7 C4 C5 DOUB Y N 16 RW7 C7 N1 SING N N 17 RW7 C7 C6 DOUB Y N 18 RW7 C5 C6 SING Y N 19 RW7 N1 H1 SING N N 20 RW7 C4 H2 SING N N 21 RW7 C5 H3 SING N N 22 RW7 C6 H4 SING N N 23 RW7 C8 H5 SING N N 24 RW7 C8 H6 SING N N 25 RW7 C8 H7 SING N N 26 RW7 C10 H8 SING N N 27 RW7 C10 H9 SING N N 28 RW7 C10 H10 SING N N 29 RW7 C13 H11 SING N N 30 RW7 C13 H12 SING N N 31 RW7 C13 H13 SING N N 32 RW7 C11 H14 SING N N 33 RW7 C11 H15 SING N N 34 RW7 C12 H16 SING N N 35 RW7 C12 H17 SING N N 36 RW7 C3 H18 SING N N 37 # # 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 RW7 SMILES ACDLabs 12.01 "N2c1ccccc1C(=O)N(C)C(C)(CCC)C2=O" RW7 InChI InChI 1.03 "InChI=1S/C14H18N2O2/c1-4-9-14(2)13(18)15-11-8-6-5-7-10(11)12(17)16(14)3/h5-8H,4,9H2,1-3H3,(H,15,18)/t14-/m0/s1" RW7 InChIKey InChI 1.03 CNQOZARVGPMUHF-AWEZNQCLSA-N RW7 SMILES_CANONICAL CACTVS 3.385 "CCC[C@]1(C)N(C)C(=O)c2ccccc2NC1=O" RW7 SMILES CACTVS 3.385 "CCC[C]1(C)N(C)C(=O)c2ccccc2NC1=O" RW7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC[C@]1(C(=O)Nc2ccccc2C(=O)N1C)C" RW7 SMILES "OpenEye OEToolkits" 2.0.6 "CCCC1(C(=O)Nc2ccccc2C(=O)N1C)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 RW7 "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-3,4-dimethyl-3-propyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione" RW7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S})-3,4-dimethyl-3-propyl-1~{H}-1,4-benzodiazepine-2,5-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RW7 "Create component" 2020-02-27 RCSB RW7 "Initial release" 2020-07-08 RCSB ##