data_8R0 # _chem_comp.id 8R0 _chem_comp.name "(3R)-4-methyl-3-(phenylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-29 _chem_comp.pdbx_modified_date 2018-01-19 _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 280.321 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8R0 _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 5Y7T _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 8R0 C4 C1 C 0 1 N N N -24.991 -20.041 -3.694 0.730 0.048 -1.512 C4 8R0 1 8R0 C7 C2 C 0 1 N N R -25.387 -22.493 -4.040 -0.217 -1.523 0.096 C7 8R0 2 8R0 C8 C3 C 0 1 N N N -23.993 -23.271 -3.751 -0.555 -0.422 1.104 C8 8R0 3 8R0 C10 C4 C 0 1 Y N N -22.988 -23.312 -1.535 -2.065 1.200 -0.062 C10 8R0 4 8R0 C13 C5 C 0 1 Y N N -24.509 -25.571 -0.688 -4.297 0.082 1.127 C13 8R0 5 8R0 C15 C6 C 0 1 N N N -25.995 -22.399 -5.320 1.101 -2.149 0.458 C15 8R0 6 8R0 C20 C7 C 0 1 Y N N -22.621 -19.254 -7.240 3.270 1.985 1.285 C20 8R0 7 8R0 C12 C8 C 0 1 Y N N -23.502 -24.918 0.258 -4.437 1.148 0.258 C12 8R0 8 8R0 C11 C9 C 0 1 Y N N -22.786 -23.892 -0.137 -3.321 1.706 -0.337 C11 8R0 9 8R0 C14 C10 C 0 1 Y N N -24.671 -25.082 -1.904 -3.042 -0.432 1.393 C14 8R0 10 8R0 C9 C11 C 0 1 Y N N -23.861 -23.863 -2.354 -1.925 0.131 0.804 C9 8R0 11 8R0 O16 O1 O 0 1 N N N -26.864 -23.118 -5.652 1.154 -3.347 0.640 O16 8R0 12 8R0 N17 N1 N 0 1 N N N -25.544 -21.411 -6.212 2.212 -1.428 0.583 N17 8R0 13 8R0 C18 C12 C 0 1 Y N N -24.509 -20.454 -6.097 2.305 -0.060 0.449 C18 8R0 14 8R0 C19 C13 C 0 1 Y N N -23.718 -20.147 -7.202 3.122 0.618 1.357 C19 8R0 15 8R0 C1 C14 C 0 1 Y N N -22.337 -18.591 -6.005 2.594 2.708 0.324 C1 8R0 16 8R0 C2 C15 C 0 1 Y N N -23.111 -18.828 -4.873 1.780 2.063 -0.577 C2 8R0 17 8R0 C3 C16 C 0 1 Y N N -24.249 -19.803 -4.864 1.623 0.668 -0.525 C3 8R0 18 8R0 O5 O2 O 0 1 N N N -25.147 -19.074 -3.016 0.770 0.467 -2.652 O5 8R0 19 8R0 N6 N2 N 0 1 N N N -25.548 -21.246 -3.231 -0.116 -0.945 -1.244 N6 8R0 20 8R0 C23 C17 C 0 1 N N N -26.278 -21.332 -1.977 -0.964 -1.472 -2.317 C23 8R0 21 8R0 H1 H1 H 0 1 N N N -26.087 -23.164 -3.520 -1.000 -2.281 0.108 H1 8R0 22 8R0 H2 H2 H 0 1 N N N -23.903 -24.091 -4.479 -0.544 -0.836 2.112 H2 8R0 23 8R0 H3 H3 H 0 1 N N N -23.168 -22.558 -3.898 0.183 0.377 1.031 H3 8R0 24 8R0 H4 H4 H 0 1 N N N -22.417 -22.452 -1.852 -1.193 1.636 -0.526 H4 8R0 25 8R0 H5 H5 H 0 1 N N N -25.084 -26.426 -0.364 -5.168 -0.348 1.599 H5 8R0 26 8R0 H6 H6 H 0 1 N N N -22.041 -19.086 -8.135 3.905 2.496 1.993 H6 8R0 27 8R0 H7 H7 H 0 1 N N N -23.379 -25.304 1.259 -5.418 1.550 0.050 H7 8R0 28 8R0 H8 H8 H 0 1 N N N -22.053 -23.457 0.527 -3.431 2.539 -1.016 H8 8R0 29 8R0 H9 H9 H 0 1 N N N -25.375 -25.542 -2.581 -2.932 -1.264 2.073 H9 8R0 30 8R0 H10 H10 H 0 1 N N N -26.041 -21.379 -7.079 3.030 -1.911 0.776 H10 8R0 31 8R0 H11 H11 H 0 1 N N N -23.969 -20.643 -8.128 3.644 0.064 2.124 H11 8R0 32 8R0 H12 H12 H 0 1 N N N -21.511 -17.897 -5.950 2.715 3.780 0.270 H12 8R0 33 8R0 H13 H13 H 0 1 N N N -22.883 -18.288 -3.966 1.253 2.634 -1.327 H13 8R0 34 8R0 H16 H14 H 0 1 N N N -26.311 -20.340 -1.502 -0.759 -0.930 -3.240 H16 8R0 35 8R0 H14 H15 H 0 1 N N N -27.303 -21.678 -2.173 -0.751 -2.531 -2.461 H14 8R0 36 8R0 H15 H16 H 0 1 N N N -25.773 -22.043 -1.307 -2.012 -1.345 -2.046 H15 8R0 37 # 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 8R0 C20 C19 DOUB Y N 1 8R0 C20 C1 SING Y N 2 8R0 C19 C18 SING Y N 3 8R0 N17 C18 SING N N 4 8R0 N17 C15 SING N N 5 8R0 C18 C3 DOUB Y N 6 8R0 C1 C2 DOUB Y N 7 8R0 O16 C15 DOUB N N 8 8R0 C15 C7 SING N N 9 8R0 C2 C3 SING Y N 10 8R0 C3 C4 SING N N 11 8R0 C7 C8 SING N N 12 8R0 C7 N6 SING N N 13 8R0 C8 C9 SING N N 14 8R0 C4 N6 SING N N 15 8R0 C4 O5 DOUB N N 16 8R0 N6 C23 SING N N 17 8R0 C9 C14 DOUB Y N 18 8R0 C9 C10 SING Y N 19 8R0 C14 C13 SING Y N 20 8R0 C10 C11 DOUB Y N 21 8R0 C13 C12 DOUB Y N 22 8R0 C11 C12 SING Y N 23 8R0 C7 H1 SING N N 24 8R0 C8 H2 SING N N 25 8R0 C8 H3 SING N N 26 8R0 C10 H4 SING N N 27 8R0 C13 H5 SING N N 28 8R0 C20 H6 SING N N 29 8R0 C12 H7 SING N N 30 8R0 C11 H8 SING N N 31 8R0 C14 H9 SING N N 32 8R0 N17 H10 SING N N 33 8R0 C19 H11 SING N N 34 8R0 C1 H12 SING N N 35 8R0 C2 H13 SING N N 36 8R0 C23 H16 SING N N 37 8R0 C23 H14 SING N N 38 8R0 C23 H15 SING N N 39 # 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 8R0 InChI InChI 1.03 "InChI=1S/C17H16N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-10,15H,11H2,1H3,(H,18,20)/t15-/m1/s1" 8R0 InChIKey InChI 1.03 KSQNKZMAMGACTL-OAHLLOKOSA-N 8R0 SMILES_CANONICAL CACTVS 3.385 "CN1[C@H](Cc2ccccc2)C(=O)Nc3ccccc3C1=O" 8R0 SMILES CACTVS 3.385 "CN1[CH](Cc2ccccc2)C(=O)Nc3ccccc3C1=O" 8R0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1[C@@H](C(=O)Nc2ccccc2C1=O)Cc3ccccc3" 8R0 SMILES "OpenEye OEToolkits" 2.0.6 "CN1C(C(=O)Nc2ccccc2C1=O)Cc3ccccc3" # 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 8R0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R})-4-methyl-3-(phenylmethyl)-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 8R0 "Create component" 2017-08-29 PDBJ 8R0 "Initial release" 2018-01-24 RCSB #