data_1WT # _chem_comp.id 1WT _chem_comp.name "11-ethyl-5-methyl-8-[2-(1-oxidanylquinolin-4-yl)oxyethyl]dipyrido[3,2-[1,4]diazepin-6-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H24 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-12 _chem_comp.pdbx_modified_date 2013-07-26 _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 442.490 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1WT _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 Y _chem_comp.pdbx_model_coordinates_db_code 4KV8 _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 1WT N1 N1 N 0 1 Y N N 70.485 61.418 59.362 ? ? ? N1 1WT 1 1WT C2 C2 C 0 1 Y N N 70.390 60.390 58.449 ? ? ? C2 1WT 2 1WT C3 C3 C 0 1 Y N N 69.583 60.474 57.308 ? ? ? C3 1WT 3 1WT C4 C4 C 0 1 Y N N 68.855 61.664 57.109 ? ? ? C4 1WT 4 1WT C4A C4A C 0 1 Y N N 68.926 62.759 58.026 ? ? ? C4A 1WT 5 1WT N5 N5 N 0 1 N N N 68.149 63.972 57.804 ? ? ? N5 1WT 6 1WT C6 C6 C 0 1 N N N 67.459 64.696 58.796 ? ? ? C6 1WT 7 1WT C6A C6A C 0 1 Y N N 67.466 64.307 60.246 ? ? ? C6A 1WT 8 1WT C7 C7 C 0 1 Y N N 66.261 64.431 61.037 ? ? ? C7 1WT 9 1WT C8 C8 C 0 1 Y N N 66.255 64.060 62.422 ? ? ? C8 1WT 10 1WT C9 C9 C 0 1 Y N N 67.451 63.590 62.949 ? ? ? C9 1WT 11 1WT N10 N10 N 0 1 Y N N 68.600 63.459 62.233 ? ? ? N10 1WT 12 1WT C10 C10 C 0 1 Y N N 68.622 63.813 60.875 ? ? ? C10 1WT 13 1WT N11 N11 N 0 1 N N N 69.841 63.658 60.117 ? ? ? N11 1WT 14 1WT C11 C11 C 0 1 Y N N 69.762 62.591 59.161 ? ? ? C11 1WT 15 1WT C12 C12 C 0 1 N N N 68.046 64.487 56.408 ? ? ? C12 1WT 16 1WT O13 O13 O 0 1 N N N 66.815 65.707 58.540 ? ? ? O13 1WT 17 1WT C14 C14 C 0 1 N N N 71.098 63.696 60.943 ? ? ? C14 1WT 18 1WT C15 C15 C 0 1 N N N 71.339 65.117 61.495 ? ? ? C15 1WT 19 1WT C16 C16 C 0 1 N N N 65.030 64.150 63.317 ? ? ? C16 1WT 20 1WT C17 C17 C 0 1 N N N 64.885 65.526 63.886 ? ? ? C17 1WT 21 1WT O18 O18 O 0 1 N N N 64.497 66.366 62.791 ? ? ? O18 1WT 22 1WT C19 C19 C 0 1 Y N N 64.581 67.742 62.944 ? ? ? C19 1WT 23 1WT C20 C20 C 0 1 Y N N 64.657 68.414 64.218 ? ? ? C20 1WT 24 1WT C21 C21 C 0 1 Y N N 64.737 69.798 64.290 ? ? ? C21 1WT 25 1WT N22 N22 N 0 1 Y N N 64.744 70.595 63.148 ? ? ? N22 1WT 26 1WT O23 O23 O 0 1 N N N 64.819 71.891 63.310 ? ? ? O23 1WT 27 1WT C24 C24 C 0 1 Y N N 64.669 69.961 61.843 ? ? ? C24 1WT 28 1WT C25 C25 C 0 1 Y N N 64.584 68.504 61.746 ? ? ? C25 1WT 29 1WT C26 C26 C 0 1 Y N N 64.669 70.711 60.625 ? ? ? C26 1WT 30 1WT C27 C27 C 0 1 Y N N 64.592 70.075 59.363 ? ? ? C27 1WT 31 1WT C28 C28 C 0 1 Y N N 64.512 68.658 59.268 ? ? ? C28 1WT 32 1WT C29 C29 C 0 1 Y N N 64.510 67.891 60.452 ? ? ? C29 1WT 33 1WT H1 H1 H 0 1 N N N 70.958 59.488 58.620 ? ? ? H1 1WT 34 1WT H2 H2 H 0 1 N N N 69.521 59.656 56.606 ? ? ? H2 1WT 35 1WT H3 H3 H 0 1 N N N 68.224 61.752 56.237 ? ? ? H3 1WT 36 1WT H4 H4 H 0 1 N N N 65.357 64.807 60.580 ? ? ? H4 1WT 37 1WT H5 H5 H 0 1 N N N 67.470 63.311 63.992 ? ? ? H5 1WT 38 1WT H6 H6 H 0 1 N N N 67.433 65.401 56.398 ? ? ? H6 1WT 39 1WT H7 H7 H 0 1 N N N 69.052 64.716 56.027 ? ? ? H7 1WT 40 1WT H8 H8 H 0 1 N N N 67.577 63.724 55.770 ? ? ? H8 1WT 41 1WT H9 H9 H 0 1 N N N 71.000 62.993 61.783 ? ? ? H9 1WT 42 1WT H10 H10 H 0 1 N N N 71.952 63.402 60.316 ? ? ? H10 1WT 43 1WT H11 H11 H 0 1 N N N 72.261 65.126 62.095 ? ? ? H11 1WT 44 1WT H12 H12 H 0 1 N N N 71.440 65.823 60.658 ? ? ? H12 1WT 45 1WT H13 H13 H 0 1 N N N 70.488 65.415 62.125 ? ? ? H13 1WT 46 1WT H14 H14 H 0 1 N N N 64.134 63.908 62.727 ? ? ? H14 1WT 47 1WT H15 H15 H 0 1 N N N 65.132 63.428 64.141 ? ? ? H15 1WT 48 1WT H16 H16 H 0 1 N N N 65.841 65.867 64.310 ? ? ? H16 1WT 49 1WT H17 H17 H 0 1 N N N 64.112 65.537 64.669 ? ? ? H17 1WT 50 1WT H18 H18 H 0 1 N N N 64.652 67.833 65.128 ? ? ? H18 1WT 51 1WT H19 H19 H 0 1 N N N 64.795 70.270 65.260 ? ? ? H19 1WT 52 1WT H20 H20 H 0 1 N N N 64.859 72.093 64.237 ? ? ? H20 1WT 53 1WT H21 H21 H 0 1 N N N 64.729 71.788 60.669 ? ? ? H21 1WT 54 1WT H22 H22 H 0 1 N N N 64.594 70.672 58.463 ? ? ? H22 1WT 55 1WT H23 H23 H 0 1 N N N 64.454 68.176 58.303 ? ? ? H23 1WT 56 1WT H24 H24 H 0 1 N N N 64.451 66.815 60.382 ? ? ? H24 1WT 57 # # 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 1WT C12 N5 SING N N 1 1WT C4 C3 DOUB Y N 2 1WT C4 C4A SING Y N 3 1WT C3 C2 SING Y N 4 1WT N5 C4A SING N N 5 1WT N5 C6 SING N N 6 1WT C4A C11 DOUB Y N 7 1WT C2 N1 DOUB Y N 8 1WT O13 C6 DOUB N N 9 1WT C6 C6A SING N N 10 1WT C11 N1 SING Y N 11 1WT C11 N11 SING N N 12 1WT C28 C27 DOUB Y N 13 1WT C28 C29 SING Y N 14 1WT C27 C26 SING Y N 15 1WT N11 C10 SING N N 16 1WT N11 C14 SING N N 17 1WT C6A C10 DOUB Y N 18 1WT C6A C7 SING Y N 19 1WT C29 C25 DOUB Y N 20 1WT C26 C24 DOUB Y N 21 1WT C10 N10 SING Y N 22 1WT C14 C15 SING N N 23 1WT C7 C8 DOUB Y N 24 1WT C25 C24 SING Y N 25 1WT C25 C19 SING Y N 26 1WT C24 N22 SING Y N 27 1WT N10 C9 DOUB Y N 28 1WT C8 C9 SING Y N 29 1WT C8 C16 SING N N 30 1WT O18 C19 SING N N 31 1WT O18 C17 SING N N 32 1WT C19 C20 DOUB Y N 33 1WT N22 O23 SING N N 34 1WT N22 C21 DOUB Y N 35 1WT C16 C17 SING N N 36 1WT C20 C21 SING Y N 37 1WT C2 H1 SING N N 38 1WT C3 H2 SING N N 39 1WT C4 H3 SING N N 40 1WT C7 H4 SING N N 41 1WT C9 H5 SING N N 42 1WT C12 H6 SING N N 43 1WT C12 H7 SING N N 44 1WT C12 H8 SING N N 45 1WT C14 H9 SING N N 46 1WT C14 H10 SING N N 47 1WT C15 H11 SING N N 48 1WT C15 H12 SING N N 49 1WT C15 H13 SING N N 50 1WT C16 H14 SING N N 51 1WT C16 H15 SING N N 52 1WT C17 H16 SING N N 53 1WT C17 H17 SING N N 54 1WT C20 H18 SING N N 55 1WT C21 H19 SING N N 56 1WT O23 H20 SING N N 57 1WT C26 H21 SING N N 58 1WT C27 H22 SING N N 59 1WT C28 H23 SING N N 60 1WT C29 H24 SING N N 61 # # 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 1WT InChI InChI 1.03 "InChI=1S/C25H24N5O3/c1-3-29-23-19(25(31)28(2)21-9-6-12-26-24(21)29)15-17(16-27-23)11-14-33-22-10-13-30(32)20-8-5-4-7-18(20)22/h4-10,12-13,15-16,32H,3,11,14H2,1-2H3" 1WT InChIKey InChI 1.03 PQGWYSJEHPHRGI-UHFFFAOYSA-N 1WT SMILES_CANONICAL CACTVS 3.385 "CCN1c2ncccc2N(C)C(=O)c3cc(CCOc4ccn(O)c5ccccc45)cnc13" 1WT SMILES CACTVS 3.385 "CCN1c2ncccc2N(C)C(=O)c3cc(CCOc4ccn(O)c5ccccc45)cnc13" 1WT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCN1c2c(cccn2)N(C(=O)c3c1ncc(c3)CCOC4=CC=[N](c5c4cccc5)O)C" 1WT SMILES "OpenEye OEToolkits" 1.7.6 "CCN1c2c(cccn2)N(C(=O)c3c1ncc(c3)CCOC4=CC=[N](c5c4cccc5)O)C" # _pdbx_chem_comp_identifier.comp_id 1WT _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.7.6 _pdbx_chem_comp_identifier.identifier "11-ethyl-5-methyl-8-[2-(1-oxidanylquinolin-4-yl)oxyethyl]dipyrido[3,2-[1,4]diazepin-6-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 1WT "Create component" 2013-07-12 RCSB 1WT "Initial release" 2013-07-31 RCSB ##