data_58D # _chem_comp.id 58D _chem_comp.name "(3S)-3-(4-methoxybenzyl)-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-20 _chem_comp.pdbx_modified_date 2015-11-20 _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 310.347 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 58D _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 5DAQ _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 58D C4 C1 C 0 1 N N N -24.989 -20.138 -3.310 -1.383 0.056 -1.508 C4 58D 1 58D C7 C2 C 0 1 N N S -24.963 -22.581 -3.748 -0.576 -1.597 0.093 C7 58D 2 58D C8 C3 C 0 1 N N N -24.897 -24.005 -3.116 -0.087 -0.533 1.078 C8 58D 3 58D C10 C4 C 0 1 Y N N -24.803 -25.221 -1.099 2.388 -0.825 1.303 C10 58D 4 58D C13 C5 C 0 1 Y N N -23.129 -23.385 0.113 2.859 1.261 -0.454 C13 58D 5 58D C15 C6 C 0 1 N N N -25.662 -22.526 -4.976 -1.947 -2.066 0.497 C15 58D 6 58D C20 C7 C 0 1 Y N N -22.488 -19.404 -6.601 -3.578 2.309 1.352 C20 58D 7 58D C22 C8 C 0 1 N N N -22.598 -23.744 2.896 6.248 0.184 0.428 C22 58D 8 58D O21 O1 O 0 1 N N N -23.168 -24.800 2.115 5.201 0.934 -0.190 O21 58D 9 58D C12 C9 C 0 1 Y N N -23.541 -24.521 0.827 3.925 0.576 0.110 C12 58D 10 58D C11 C10 C 0 1 Y N N -24.380 -25.435 0.207 3.686 -0.470 0.990 C11 58D 11 58D C14 C11 C 0 1 Y N N -23.555 -23.174 -1.207 1.563 0.895 -0.147 C14 58D 12 58D C9 C12 C 0 1 Y N N -24.420 -24.088 -1.819 1.327 -0.143 0.735 C9 58D 13 58D O16 O2 O 0 1 N N N -26.548 -23.337 -5.252 -2.131 -3.248 0.695 O16 58D 14 58D N17 N1 N 0 1 N N N -25.355 -21.531 -5.914 -2.964 -1.222 0.642 N17 58D 15 58D C18 C13 C 0 1 Y N N -24.365 -20.571 -5.661 -2.889 0.160 0.505 C18 58D 16 58D C19 C14 C 0 1 Y N N -23.520 -20.330 -6.741 -3.600 0.935 1.426 C19 58D 17 58D C1 C15 C 0 1 Y N N -22.297 -18.746 -5.386 -2.861 2.941 0.338 C1 58D 18 58D C2 C16 C 0 1 Y N N -23.142 -19.000 -4.302 -2.159 2.193 -0.577 C2 58D 19 58D C3 C17 C 0 1 Y N N -24.178 -19.924 -4.438 -2.162 0.790 -0.504 C3 58D 20 58D O5 O3 O 0 1 N N N -25.387 -19.163 -2.669 -1.405 0.466 -2.653 O5 58D 21 58D N6 N2 N 0 1 N N N -25.411 -21.383 -2.955 -0.648 -1.025 -1.251 N6 58D 22 58D C23 C18 C 0 1 N N N -26.349 -21.567 -1.812 0.104 -1.655 -2.339 C23 58D 23 58D H1 H1 H 0 1 N N N -23.916 -22.360 -4.003 0.115 -2.440 0.094 H1 58D 24 58D H2 H2 H 0 1 N N N -25.915 -24.421 -3.124 -0.732 0.344 1.014 H2 58D 25 58D H3 H3 H 0 1 N N N -24.244 -24.622 -3.751 -0.119 -0.934 2.091 H3 58D 26 58D H4 H4 H 0 1 N N N -25.445 -25.951 -1.570 2.201 -1.639 1.988 H4 58D 27 58D H5 H5 H 0 1 N N N -22.477 -22.665 0.585 3.042 2.081 -1.133 H5 58D 28 58D H6 H6 H 0 1 N N N -21.835 -19.195 -7.435 -4.128 2.899 2.071 H6 58D 29 58D H7 H7 H 0 1 N N N -22.352 -24.121 3.900 6.167 0.271 1.511 H7 58D 30 58D H8 H8 H 0 1 N N N -21.683 -23.380 2.407 6.163 -0.864 0.140 H8 58D 31 58D H9 H9 H 0 1 N N N -23.321 -22.920 2.981 7.213 0.573 0.104 H9 58D 32 58D H10 H10 H 0 1 N N N -24.705 -26.316 0.741 4.514 -1.005 1.431 H10 58D 33 58D H11 H11 H 0 1 N N N -23.215 -22.305 -1.751 0.733 1.429 -0.585 H11 58D 34 58D H12 H12 H 0 1 N N N -25.852 -21.505 -6.781 -3.828 -1.597 0.873 H12 58D 35 58D H13 H13 H 0 1 N N N -23.662 -20.854 -7.675 -4.171 0.450 2.203 H13 58D 36 58D H14 H14 H 0 1 N N N -21.490 -18.035 -5.282 -2.857 4.019 0.271 H14 58D 37 58D H15 H15 H 0 1 N N N -22.994 -18.484 -3.365 -1.605 2.688 -1.361 H15 58D 38 58D H16 H16 H 0 1 N N N -26.565 -20.591 -1.353 -0.064 -1.103 -3.264 H16 58D 39 58D H17 H17 H 0 1 N N N -27.285 -22.017 -2.175 1.167 -1.647 -2.098 H17 58D 40 58D H18 H18 H 0 1 N N N -25.890 -22.230 -1.064 -0.232 -2.684 -2.464 H18 58D 41 # 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 58D C19 C20 DOUB Y N 1 58D C19 C18 SING Y N 2 58D C20 C1 SING Y N 3 58D N17 C18 SING N N 4 58D N17 C15 SING N N 5 58D C18 C3 DOUB Y N 6 58D C1 C2 DOUB Y N 7 58D O16 C15 DOUB N N 8 58D C15 C7 SING N N 9 58D C3 C2 SING Y N 10 58D C3 C4 SING N N 11 58D C7 C8 SING N N 12 58D C7 N6 SING N N 13 58D C4 N6 SING N N 14 58D C4 O5 DOUB N N 15 58D C8 C9 SING N N 16 58D N6 C23 SING N N 17 58D C9 C14 DOUB Y N 18 58D C9 C10 SING Y N 19 58D C14 C13 SING Y N 20 58D C10 C11 DOUB Y N 21 58D C13 C12 DOUB Y N 22 58D C11 C12 SING Y N 23 58D C12 O21 SING N N 24 58D O21 C22 SING N N 25 58D C7 H1 SING N N 26 58D C8 H2 SING N N 27 58D C8 H3 SING N N 28 58D C10 H4 SING N N 29 58D C13 H5 SING N N 30 58D C20 H6 SING N N 31 58D C22 H7 SING N N 32 58D C22 H8 SING N N 33 58D C22 H9 SING N N 34 58D C11 H10 SING N N 35 58D C14 H11 SING N N 36 58D N17 H12 SING N N 37 58D C19 H13 SING N N 38 58D C1 H14 SING N N 39 58D C2 H15 SING N N 40 58D C23 H16 SING N N 41 58D C23 H17 SING N N 42 58D C23 H18 SING N N 43 # 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 58D SMILES ACDLabs 12.01 "C2(N(C(Cc1ccc(cc1)OC)C(=O)Nc3c2cccc3)C)=O" 58D InChI InChI 1.03 "InChI=1S/C18H18N2O3/c1-20-16(11-12-7-9-13(23-2)10-8-12)17(21)19-15-6-4-3-5-14(15)18(20)22/h3-10,16H,11H2,1-2H3,(H,19,21)/t16-/m0/s1" 58D InChIKey InChI 1.03 UOYDZPKQPOLDIR-INIZCTEOSA-N 58D SMILES_CANONICAL CACTVS 3.385 "COc1ccc(C[C@@H]2N(C)C(=O)c3ccccc3NC2=O)cc1" 58D SMILES CACTVS 3.385 "COc1ccc(C[CH]2N(C)C(=O)c3ccccc3NC2=O)cc1" 58D SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN1[C@H](C(=O)Nc2ccccc2C1=O)Cc3ccc(cc3)OC" 58D SMILES "OpenEye OEToolkits" 1.9.2 "CN1C(C(=O)Nc2ccccc2C1=O)Cc3ccc(cc3)OC" # 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 58D "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-3-(4-methoxybenzyl)-4-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione" 58D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3S)-3-[(4-methoxyphenyl)methyl]-4-methyl-1,3-dihydro-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 58D "Create component" 2015-08-20 EBI 58D "Initial release" 2015-11-25 RCSB #