data_T9A # _chem_comp.id T9A _chem_comp.name "(5R)-4-(5-bromothiophene-2-carbonyl)-5-(3,5-dimethylphenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H21 Br N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-17 _chem_comp.pdbx_modified_date 2020-04-24 _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 469.394 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T9A _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 6W6D _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 T9A C4 C1 C 0 1 Y N N 23.371 41.527 2.314 -3.181 -0.916 0.280 C4 T9A 1 T9A C5 C2 C 0 1 Y N N 24.150 41.868 3.416 -4.061 -1.903 0.684 C5 T9A 2 T9A C6 C3 C 0 1 N N N 25.565 41.384 3.538 -5.542 -1.627 0.714 C6 T9A 3 T9A N1 N1 N 0 1 N N N 22.179 43.919 -0.106 -2.846 2.204 -0.469 N1 T9A 4 T9A C7 C4 C 0 1 Y N N 23.576 42.640 4.412 -3.581 -3.144 1.059 C7 T9A 5 T9A C8 C5 C 0 1 Y N N 22.265 43.081 4.333 -2.222 -3.397 1.032 C8 T9A 6 T9A C9 C6 C 0 1 N N N 21.714 44.036 5.357 -1.700 -4.750 1.442 C9 T9A 7 T9A C10 C7 C 0 1 Y N N 21.503 42.695 3.234 -1.343 -2.410 0.628 C10 T9A 8 T9A C11 C8 C 0 1 Y N N 22.013 41.478 -0.219 -1.015 1.078 0.725 C11 T9A 9 T9A C12 C9 C 0 1 Y N N 22.260 40.308 -0.927 -0.149 1.111 1.816 C12 T9A 10 T9A C13 C10 C 0 1 Y N N 22.952 40.304 -2.125 -0.192 2.136 2.734 C13 T9A 11 T9A C14 C11 C 0 1 N N N 23.139 39.024 -2.901 0.755 2.147 3.907 C14 T9A 12 T9A C15 C12 C 0 1 Y N N 23.420 41.519 -2.611 -1.113 3.155 2.572 C15 T9A 13 T9A O1 O1 O 0 1 N N N 17.694 41.688 0.588 -0.199 0.652 -3.566 O1 T9A 14 T9A C18 C13 C 0 1 N N N 18.738 41.338 1.124 -0.043 0.300 -2.411 C18 T9A 15 T9A C19 C14 C 0 1 Y N N 18.750 40.108 1.945 1.299 -0.017 -1.917 C19 T9A 16 T9A S S1 S 0 1 Y N N 17.441 39.014 1.660 1.926 0.399 -0.328 S T9A 17 T9A C22 C15 C 0 1 Y N N 17.827 38.130 3.098 3.428 -0.332 -0.677 C22 T9A 18 T9A BR BR1 BR 0 0 N N N 16.746 36.679 3.613 4.889 -0.404 0.521 BR T9A 19 T9A C21 C16 C 0 1 Y N N 18.895 38.622 3.768 3.433 -0.848 -1.913 C21 T9A 20 T9A C20 C17 C 0 1 Y N N 19.439 39.756 3.126 2.263 -0.690 -2.616 C20 T9A 21 T9A N N2 N 0 1 N N N 19.863 42.038 0.959 -1.105 0.203 -1.586 N T9A 22 T9A C1 C18 C 0 1 N N N 19.794 43.364 0.324 -2.436 0.388 -2.137 C1 T9A 23 T9A C2 C19 C 0 1 N N R 21.188 41.414 1.052 -0.865 -0.094 -0.194 C2 T9A 24 T9A C17 C20 C 0 1 Y N N 22.467 42.692 -0.747 -1.934 2.092 0.553 C17 T9A 25 T9A C16 C21 C 0 1 Y N N 23.173 42.708 -1.941 -1.969 3.132 1.498 C16 T9A 26 T9A C C22 C 0 1 N N N 21.023 44.246 0.511 -3.025 1.670 -1.643 C T9A 27 T9A O O2 O 0 1 N N N 20.930 45.270 1.187 -3.742 2.273 -2.412 O T9A 28 T9A C3 C23 C 0 1 Y N N 22.041 41.916 2.213 -1.823 -1.171 0.246 C3 T9A 29 T9A H1 H1 H 0 1 N N N 23.811 40.946 1.518 -3.556 0.054 -0.014 H1 T9A 30 T9A H2 H2 H 0 1 N N N 26.245 42.119 3.083 -5.979 -1.886 -0.250 H2 T9A 31 T9A H3 H3 H 0 1 N N N 25.819 41.259 4.601 -6.007 -2.225 1.497 H3 T9A 32 T9A H4 H4 H 0 1 N N N 25.668 40.419 3.020 -5.710 -0.569 0.917 H4 T9A 33 T9A H5 H5 H 0 1 N N N 22.901 44.611 -0.110 -3.542 2.846 -0.259 H5 T9A 34 T9A H6 H6 H 0 1 N N N 24.168 42.906 5.276 -4.268 -3.915 1.375 H6 T9A 35 T9A H7 H7 H 0 1 N N N 21.238 43.468 6.170 -1.654 -5.401 0.570 H7 T9A 36 T9A H8 H8 H 0 1 N N N 22.532 44.647 5.766 -0.702 -4.640 1.867 H8 T9A 37 T9A H9 H9 H 0 1 N N N 20.969 44.692 4.883 -2.365 -5.186 2.187 H9 T9A 38 T9A H10 H10 H 0 1 N N N 20.471 43.007 3.172 -0.282 -2.608 0.607 H10 T9A 39 T9A H11 H11 H 0 1 N N N 21.900 39.371 -0.529 0.570 0.315 1.944 H11 T9A 40 T9A H12 H12 H 0 1 N N N 24.080 38.543 -2.595 1.667 2.678 3.632 H12 T9A 41 T9A H13 H13 H 0 1 N N N 22.297 38.346 -2.698 0.283 2.649 4.751 H13 T9A 42 T9A H14 H14 H 0 1 N N N 23.176 39.250 -3.977 1.001 1.122 4.185 H14 T9A 43 T9A H15 H15 H 0 1 N N N 23.988 41.538 -3.529 -1.158 3.964 3.286 H15 T9A 44 T9A H16 H16 H 0 1 N N N 19.284 38.199 4.682 4.293 -1.355 -2.326 H16 T9A 45 T9A H17 H17 H 0 1 N N N 20.295 40.299 3.500 2.119 -1.058 -3.621 H17 T9A 46 T9A H18 H18 H 0 1 N N N 18.928 43.896 0.744 -2.376 0.415 -3.226 H18 T9A 47 T9A H19 H19 H 0 1 N N N 19.645 43.215 -0.756 -3.072 -0.443 -1.833 H19 T9A 48 T9A H20 H20 H 0 1 N N N 21.016 40.345 1.246 0.150 -0.481 -0.097 H20 T9A 49 T9A H21 H21 H 0 1 N N N 23.529 43.643 -2.347 -2.686 3.932 1.377 H21 T9A 50 # # 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 T9A C14 C13 SING N N 1 T9A C15 C13 DOUB Y N 2 T9A C15 C16 SING Y N 3 T9A C13 C12 SING Y N 4 T9A C16 C17 DOUB Y N 5 T9A C12 C11 DOUB Y N 6 T9A C17 C11 SING Y N 7 T9A C17 N1 SING N N 8 T9A C11 C2 SING N N 9 T9A N1 C SING N N 10 T9A C1 C SING N N 11 T9A C1 N SING N N 12 T9A C O DOUB N N 13 T9A O1 C18 DOUB N N 14 T9A N C2 SING N N 15 T9A N C18 SING N N 16 T9A C2 C3 SING N N 17 T9A C18 C19 SING N N 18 T9A S C19 SING Y N 19 T9A S C22 SING Y N 20 T9A C19 C20 DOUB Y N 21 T9A C3 C4 DOUB Y N 22 T9A C3 C10 SING Y N 23 T9A C4 C5 SING Y N 24 T9A C22 BR SING N N 25 T9A C22 C21 DOUB Y N 26 T9A C20 C21 SING Y N 27 T9A C10 C8 DOUB Y N 28 T9A C5 C6 SING N N 29 T9A C5 C7 DOUB Y N 30 T9A C8 C7 SING Y N 31 T9A C8 C9 SING N N 32 T9A C4 H1 SING N N 33 T9A C6 H2 SING N N 34 T9A C6 H3 SING N N 35 T9A C6 H4 SING N N 36 T9A N1 H5 SING N N 37 T9A C7 H6 SING N N 38 T9A C9 H7 SING N N 39 T9A C9 H8 SING N N 40 T9A C9 H9 SING N N 41 T9A C10 H10 SING N N 42 T9A C12 H11 SING N N 43 T9A C14 H12 SING N N 44 T9A C14 H13 SING N N 45 T9A C14 H14 SING N N 46 T9A C15 H15 SING N N 47 T9A C21 H16 SING N N 48 T9A C20 H17 SING N N 49 T9A C1 H18 SING N N 50 T9A C1 H19 SING N N 51 T9A C2 H20 SING N N 52 T9A C16 H21 SING N N 53 # # 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 T9A SMILES ACDLabs 12.01 "c1c(C)cc(C)cc1C3c4cc(C)ccc4NC(CN3C(=O)c2ccc(s2)Br)=O" T9A InChI InChI 1.03 "InChI=1S/C23H21BrN2O2S/c1-13-4-5-18-17(11-13)22(16-9-14(2)8-15(3)10-16)26(12-21(27)25-18)23(28)19-6-7-20(24)29-19/h4-11,22H,12H2,1-3H3,(H,25,27)/t22-/m1/s1" T9A InChIKey InChI 1.03 NIPTUMFVYBXSMZ-JOCHJYFZSA-N T9A SMILES_CANONICAL CACTVS 3.385 "Cc1ccc2NC(=O)CN([C@H](c3cc(C)cc(C)c3)c2c1)C(=O)c4sc(Br)cc4" T9A SMILES CACTVS 3.385 "Cc1ccc2NC(=O)CN([CH](c3cc(C)cc(C)c3)c2c1)C(=O)c4sc(Br)cc4" T9A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)[C@H](N(CC(=O)N2)C(=O)c3ccc(s3)Br)c4cc(cc(c4)C)C" T9A SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)C(N(CC(=O)N2)C(=O)c3ccc(s3)Br)c4cc(cc(c4)C)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 T9A "SYSTEMATIC NAME" ACDLabs 12.01 "(5R)-4-(5-bromothiophene-2-carbonyl)-5-(3,5-dimethylphenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one" T9A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(5~{R})-4-(5-bromanylthiophen-2-yl)carbonyl-5-(3,5-dimethylphenyl)-7-methyl-3,5-dihydro-1~{H}-1,4-benzodiazepin-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site T9A "Create component" 2020-03-17 RCSB T9A "Initial release" 2020-04-29 RCSB ##