data_R07 # _chem_comp.id R07 _chem_comp.name "1-[(11S)-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3-dihydro-1H-pyrido[2,1-f][1,2,4]triazine-4,6-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H20 F3 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms RO-7 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-11 _chem_comp.pdbx_modified_date 2021-03-01 _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 487.494 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R07 _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 5VRJ _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 R07 C01 C1 C 0 1 N N N 39.685 106.826 286.327 -4.044 -1.416 -0.529 C01 R07 1 R07 C02 C2 C 0 1 N N N 38.696 105.891 285.816 -3.920 -0.160 -1.161 C02 R07 2 R07 C04 C3 C 0 1 N N N 38.994 105.029 284.621 -2.690 0.357 -1.390 C04 R07 3 R07 C07 C4 C 0 1 N N N 41.281 106.064 284.401 -1.616 -1.520 -0.411 C07 R07 4 R07 C08 C5 C 0 1 N N N 40.996 106.938 285.651 -2.811 -2.117 -0.140 C08 R07 5 R07 C10 C6 C 0 1 N N N 42.052 104.071 282.705 0.602 -0.748 -1.756 C10 R07 6 R07 C14 C7 C 0 1 N N N 42.659 106.182 283.842 -0.342 -2.179 -0.048 C14 R07 7 R07 C19 C8 C 0 1 N N S 40.551 105.310 281.671 0.177 0.927 -0.056 C19 R07 8 R07 C20 C9 C 0 1 N N R 44.469 105.263 282.562 2.089 -2.338 -0.411 C20 R07 9 R07 C22 C10 C 0 1 N N N 45.294 104.246 283.365 2.426 -2.082 1.060 C22 R07 10 R07 C23 C11 C 0 1 N N N 44.498 104.880 281.084 2.073 -3.845 -0.675 C23 R07 11 R07 C30 C12 C 0 1 Y N N 39.158 106.176 281.879 -0.899 1.818 0.384 C30 R07 12 R07 C31 C13 C 0 1 Y N N 37.906 105.567 281.626 -0.895 3.141 0.513 C31 R07 13 R07 C33 C14 C 0 1 N N N 39.315 102.959 280.560 1.911 3.647 0.545 C33 R07 14 R07 C36 C15 C 0 1 Y N N 40.155 103.821 279.594 2.224 2.335 -0.149 C36 R07 15 R07 C37 C16 C 0 1 Y N N 40.765 104.952 280.128 1.589 1.205 -0.349 C37 R07 16 R07 C39 C17 C 0 1 Y N N 40.303 103.491 278.232 3.554 2.437 -0.649 C39 R07 17 R07 C41 C18 C 0 1 Y N N 41.068 104.298 277.396 4.195 1.389 -1.248 C41 R07 18 R07 C43 C19 C 0 1 Y N N 41.678 105.444 277.917 3.536 0.180 -1.380 C43 R07 19 R07 C45 C20 C 0 1 Y N N 41.525 105.771 279.263 2.242 0.095 -0.930 C45 R07 20 R07 C47 C21 C 0 1 Y N N 39.150 107.507 282.352 -2.071 1.093 0.704 C47 R07 21 R07 C49 C22 C 0 1 Y N N 37.970 108.213 282.571 -3.199 1.705 1.187 C49 R07 22 R07 C51 C23 C 0 1 Y N N 36.739 107.607 282.313 -3.183 3.076 1.372 C51 R07 23 R07 C53 C24 C 0 1 Y N N 36.726 106.292 281.843 -2.054 3.774 1.044 C53 R07 24 R07 F27 F1 F 0 1 N N N 46.593 104.295 282.965 2.280 -0.720 1.341 F27 R07 25 R07 F28 F2 F 0 1 N N N 45.257 104.525 284.696 1.559 -2.822 1.872 F28 R07 26 R07 F29 F3 F 0 1 N N N 44.825 102.984 283.162 3.746 -2.471 1.311 F29 R07 27 R07 N06 N1 N 0 1 N N N 40.341 105.146 283.932 -1.569 -0.292 -1.029 N06 R07 28 R07 N09 N2 N 0 1 N N N 40.796 104.433 282.670 -0.341 0.271 -1.264 N09 R07 29 R07 N13 N3 N 0 1 N N N 43.110 105.253 283.073 0.772 -1.775 -0.716 N13 R07 30 R07 O15 O1 O 0 1 N N N 41.998 107.823 286.096 -2.862 -3.326 0.473 O15 R07 31 R07 O17 O2 O 0 1 N N N 39.421 107.486 287.275 -5.142 -1.902 -0.306 O17 R07 32 R07 O18 O3 O 0 1 N N N 43.383 107.043 284.214 -0.292 -3.042 0.807 O18 R07 33 R07 S32 S1 S 0 1 N N N 37.820 103.864 281.023 0.330 4.346 0.078 S32 R07 34 R07 H1 H1 H 0 1 N N N 37.734 105.815 286.301 -4.802 0.385 -1.462 H1 R07 35 R07 H2 H2 H 0 1 N N N 38.255 104.332 284.255 -2.606 1.317 -1.877 H2 R07 36 R07 H3 H3 H 0 1 N N N 42.155 103.276 283.459 0.204 -1.207 -2.661 H3 R07 37 R07 H4 H4 H 0 1 N N N 42.318 103.674 281.714 1.564 -0.285 -1.974 H4 R07 38 R07 H5 H5 H 0 1 N N N 41.310 106.092 281.821 0.194 0.120 0.677 H5 R07 39 R07 H6 H6 H 0 1 N N N 44.913 106.262 282.685 2.842 -1.866 -1.043 H6 R07 40 R07 H7 H7 H 0 1 N N N 45.536 104.895 280.721 1.321 -4.317 -0.043 H7 R07 41 R07 H8 H8 H 0 1 N N N 44.080 103.870 280.959 1.834 -4.027 -1.723 H8 R07 42 R07 H9 H9 H 0 1 N N N 43.898 105.599 280.507 3.053 -4.264 -0.449 H9 R07 43 R07 H10 H10 H 0 1 N N N 39.036 102.018 280.064 1.914 3.481 1.622 H10 R07 44 R07 H11 H11 H 0 1 N N N 39.905 102.738 281.462 2.695 4.364 0.301 H11 R07 45 R07 H12 H12 H 0 1 N N N 39.821 102.609 277.836 4.076 3.378 -0.551 H12 R07 46 R07 H13 H13 H 0 1 N N N 41.190 104.042 276.354 5.204 1.503 -1.615 H13 R07 47 R07 H14 H14 H 0 1 N N N 42.270 106.078 277.273 4.026 -0.674 -1.824 H14 R07 48 R07 H15 H15 H 0 1 N N N 41.994 106.663 279.651 1.711 -0.841 -1.023 H15 R07 49 R07 H16 H16 H 0 1 N N N 40.093 107.995 282.551 -2.078 0.022 0.564 H16 R07 50 R07 H17 H17 H 0 1 N N N 38.007 109.227 282.940 -4.082 1.129 1.417 H17 R07 51 R07 H18 H18 H 0 1 N N N 35.816 108.144 282.474 -4.048 3.587 1.770 H18 R07 52 R07 H19 H19 H 0 1 N N N 35.777 105.819 281.640 -2.040 4.844 1.193 H19 R07 53 R07 H20 H20 H 0 1 N N N 42.753 107.761 285.523 -3.759 -3.657 0.617 H20 R07 54 # # 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 R07 C41 C43 DOUB Y N 1 R07 C41 C39 SING Y N 2 R07 C43 C45 SING Y N 3 R07 C39 C36 DOUB Y N 4 R07 C45 C37 DOUB Y N 5 R07 C36 C37 SING Y N 6 R07 C36 C33 SING N N 7 R07 C37 C19 SING N N 8 R07 C33 S32 SING N N 9 R07 S32 C31 SING N N 10 R07 C23 C20 SING N N 11 R07 C31 C53 DOUB Y N 12 R07 C31 C30 SING Y N 13 R07 C19 C30 SING N N 14 R07 C19 N09 SING N N 15 R07 C53 C51 SING Y N 16 R07 C30 C47 DOUB Y N 17 R07 C51 C49 DOUB Y N 18 R07 C47 C49 SING Y N 19 R07 C20 N13 SING N N 20 R07 C20 C22 SING N N 21 R07 N09 C10 SING N N 22 R07 N09 N06 SING N N 23 R07 C10 N13 SING N N 24 R07 F27 C22 SING N N 25 R07 N13 C14 SING N N 26 R07 F29 C22 SING N N 27 R07 C22 F28 SING N N 28 R07 C14 O18 DOUB N N 29 R07 C14 C07 SING N N 30 R07 N06 C07 SING N N 31 R07 N06 C04 SING N N 32 R07 C07 C08 DOUB N N 33 R07 C04 C02 DOUB N N 34 R07 C08 O15 SING N N 35 R07 C08 C01 SING N N 36 R07 C02 C01 SING N N 37 R07 C01 O17 DOUB N N 38 R07 C02 H1 SING N N 39 R07 C04 H2 SING N N 40 R07 C10 H3 SING N N 41 R07 C10 H4 SING N N 42 R07 C19 H5 SING N N 43 R07 C20 H6 SING N N 44 R07 C23 H7 SING N N 45 R07 C23 H8 SING N N 46 R07 C23 H9 SING N N 47 R07 C33 H10 SING N N 48 R07 C33 H11 SING N N 49 R07 C39 H12 SING N N 50 R07 C41 H13 SING N N 51 R07 C43 H14 SING N N 52 R07 C45 H15 SING N N 53 R07 C47 H16 SING N N 54 R07 C49 H17 SING N N 55 R07 C51 H18 SING N N 56 R07 C53 H19 SING N N 57 R07 O15 H20 SING N N 58 # # 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 R07 SMILES ACDLabs 12.01 "C1(=O)C=CN5C(=C1O)C(=O)N(CN5C3c2ccccc2SCc4c3cccc4)C(C(F)(F)F)C" R07 InChI InChI 1.03 "InChI=1S/C24H20F3N3O3S/c1-14(24(25,26)27)28-13-30(29-11-10-18(31)22(32)21(29)23(28)33)20-16-7-3-2-6-15(16)12-34-19-9-5-4-8-17(19)20/h2-11,14,20,32H,12-13H2,1H3/t14-,20+/m1/s1" R07 InChIKey InChI 1.03 XEOTUHPFOHTFEX-VLIAUNLRSA-N R07 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](N1CN([C@H]2c3ccccc3CSc4ccccc24)N5C=CC(=O)C(=C5C1=O)O)C(F)(F)F" R07 SMILES CACTVS 3.385 "C[CH](N1CN([CH]2c3ccccc3CSc4ccccc24)N5C=CC(=O)C(=C5C1=O)O)C(F)(F)F" R07 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](C(F)(F)F)N1CN(N2C=CC(=O)C(=C2C1=O)O)[C@H]3c4ccccc4CSc5c3cccc5" R07 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(F)(F)F)N1CN(N2C=CC(=O)C(=C2C1=O)O)C3c4ccccc4CSc5c3cccc5" # # 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 R07 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(11S)-6,11-dihydrodibenzo[b,e]thiepin-11-yl]-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3-dihydro-1H-pyrido[2,1-f][1,2,4]triazine-4,6-dione" R07 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[(11~{S})-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-oxidanyl-3-[(2~{R})-1,1,1-tris(fluoranyl)propan-2-yl]-2~{H}-pyrido[2,1-f][1,2,4]triazine-4,6-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 R07 "Create component" 2017-05-11 RCSB R07 "Initial release" 2018-04-11 RCSB R07 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id R07 _pdbx_chem_comp_synonyms.name RO-7 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##