data_9C0 # _chem_comp.id 9C0 _chem_comp.name "9-(4-~{tert}-butylphenyl)-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 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 2018-03-09 _chem_comp.pdbx_modified_date 2019-01-11 _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 316.418 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9C0 _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 5ZG1 _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 9C0 C4 C1 C 0 1 Y N N 16.103 1.450 21.878 2.544 0.256 1.080 C4 9C0 1 9C0 C5 C2 C 0 1 Y N N 16.249 -0.321 23.485 0.775 -1.005 0.056 C5 9C0 2 9C0 C6 C3 C 0 1 Y N N 16.037 0.531 20.850 3.373 -0.049 0.015 C6 9C0 3 9C0 C7 C4 C 0 1 N N N 15.621 -0.613 27.226 -2.182 -3.324 0.187 C7 9C0 4 9C0 C8 C5 C 0 1 N N N 15.518 -0.269 25.829 -0.856 -2.872 0.170 C8 9C0 5 9C0 C10 C6 C 0 1 N N N 16.382 -0.715 24.890 -0.614 -1.518 0.079 C10 9C0 6 9C0 C13 C7 C 0 1 N N N 19.857 -2.538 26.512 -4.075 1.044 0.597 C13 9C0 7 9C0 C15 C8 C 0 1 N N N 16.050 -0.079 18.415 4.985 1.349 -1.248 C15 9C0 8 9C0 C17 C9 C 0 1 N N N 15.913 1.022 19.432 4.786 0.474 -0.009 C17 9C0 9 9C0 C1 C10 C 0 1 Y N N 16.192 -1.247 22.464 1.618 -1.314 -1.012 C1 9C0 10 9C0 C2 C11 C 0 1 Y N N 16.207 1.026 23.183 1.249 -0.220 1.107 C2 9C0 11 9C0 C3 C12 C 0 1 Y N N 16.080 -0.818 21.158 2.911 -0.832 -1.027 C3 9C0 12 9C0 C9 C13 C 0 1 N N N 16.607 -1.429 27.594 -3.206 -2.457 0.105 C9 9C0 13 9C0 C11 C14 C 0 1 N N N 17.475 -1.601 25.365 -1.758 -0.585 0.006 C11 9C0 14 9C0 C12 C15 C 0 1 N N N 18.574 -2.792 27.255 -4.237 -0.291 -0.128 C12 9C0 15 9C0 C14 C16 C 0 1 N N N 14.536 1.606 19.272 5.044 1.305 1.250 C14 9C0 16 9C0 C16 C17 C 0 1 N N N 16.987 2.040 19.113 5.765 -0.702 -0.052 C16 9C0 17 9C0 N18 N1 N 0 1 N N N 18.305 -2.010 24.455 -1.457 0.690 -0.032 N18 9C0 18 9C0 N19 N2 N 0 1 N N N 17.536 -1.920 26.718 -3.023 -1.101 0.001 N19 9C0 19 9C0 O20 O1 O 0 1 N N N 19.172 -4.385 24.752 -2.144 2.892 0.755 O20 9C0 20 9C0 O21 O2 O 0 1 N N N 20.726 -2.595 24.121 -2.792 2.104 -1.502 O21 9C0 21 9C0 S22 S1 S 0 1 N N N 19.552 -2.983 24.826 -2.615 1.869 -0.112 S22 9C0 22 9C0 H1 H1 H 0 1 N N N 16.073 2.507 21.657 2.912 0.864 1.893 H1 9C0 23 9C0 H2 H2 H 0 1 N N N 14.921 -0.222 27.950 -2.384 -4.383 0.263 H2 9C0 24 9C0 H3 H3 H 0 1 N N N 14.710 0.377 25.518 -0.037 -3.573 0.228 H3 9C0 25 9C0 H4 H4 H 0 1 N N N 20.667 -3.155 26.928 -4.962 1.660 0.444 H4 9C0 26 9C0 H5 H5 H 0 1 N N N 20.133 -1.476 26.581 -3.922 0.872 1.662 H5 9C0 27 9C0 H6 H6 H 0 1 N N N 15.288 -0.850 18.603 4.289 2.187 -1.217 H6 9C0 28 9C0 H7 H7 H 0 1 N N N 15.911 0.335 17.405 6.008 1.727 -1.265 H7 9C0 29 9C0 H8 H8 H 0 1 N N N 17.051 -0.527 18.493 4.802 0.757 -2.144 H8 9C0 30 9C0 H9 H9 H 0 1 N N N 16.235 -2.303 22.686 1.259 -1.928 -1.824 H9 9C0 31 9C0 H10 H10 H 0 1 N N N 16.256 1.754 23.979 0.604 0.015 1.941 H10 9C0 32 9C0 H11 H11 H 0 1 N N N 16.025 -1.546 20.363 3.563 -1.067 -1.855 H11 9C0 33 9C0 H12 H12 H 0 1 N N N 16.676 -1.717 28.633 -4.215 -2.843 0.122 H12 9C0 34 9C0 H13 H13 H 0 1 N N N 18.276 -3.843 27.128 -5.078 -0.835 0.303 H13 9C0 35 9C0 H14 H14 H 0 1 N N N 18.718 -2.579 28.324 -4.433 -0.106 -1.184 H14 9C0 36 9C0 H15 H15 H 0 1 N N N 14.395 2.418 20.000 4.347 2.143 1.281 H15 9C0 37 9C0 H16 H16 H 0 1 N N N 14.423 2.004 18.253 4.902 0.682 2.132 H16 9C0 38 9C0 H17 H17 H 0 1 N N N 13.783 0.823 19.445 6.066 1.684 1.232 H17 9C0 39 9C0 H18 H18 H 0 1 N N N 16.930 2.871 19.832 6.787 -0.324 -0.069 H18 9C0 40 9C0 H19 H19 H 0 1 N N N 17.976 1.563 19.181 5.623 -1.325 0.831 H19 9C0 41 9C0 H20 H20 H 0 1 N N N 16.835 2.426 18.094 5.581 -1.294 -0.949 H20 9C0 42 # 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 9C0 C15 C17 SING N N 1 9C0 C16 C17 SING N N 2 9C0 C14 C17 SING N N 3 9C0 C17 C6 SING N N 4 9C0 C6 C3 DOUB Y N 5 9C0 C6 C4 SING Y N 6 9C0 C3 C1 SING Y N 7 9C0 C4 C2 DOUB Y N 8 9C0 C1 C5 DOUB Y N 9 9C0 C2 C5 SING Y N 10 9C0 C5 C10 SING N N 11 9C0 O21 S22 DOUB N N 12 9C0 N18 S22 SING N N 13 9C0 N18 C11 DOUB N N 14 9C0 O20 S22 DOUB N N 15 9C0 S22 C13 SING N N 16 9C0 C10 C11 SING N N 17 9C0 C10 C8 DOUB N N 18 9C0 C11 N19 SING N N 19 9C0 C8 C7 SING N N 20 9C0 C13 C12 SING N N 21 9C0 N19 C12 SING N N 22 9C0 N19 C9 SING N N 23 9C0 C7 C9 DOUB N N 24 9C0 C4 H1 SING N N 25 9C0 C7 H2 SING N N 26 9C0 C8 H3 SING N N 27 9C0 C13 H4 SING N N 28 9C0 C13 H5 SING N N 29 9C0 C15 H6 SING N N 30 9C0 C15 H7 SING N N 31 9C0 C15 H8 SING N N 32 9C0 C1 H9 SING N N 33 9C0 C2 H10 SING N N 34 9C0 C3 H11 SING N N 35 9C0 C9 H12 SING N N 36 9C0 C12 H13 SING N N 37 9C0 C12 H14 SING N N 38 9C0 C14 H15 SING N N 39 9C0 C14 H16 SING N N 40 9C0 C14 H17 SING N N 41 9C0 C16 H18 SING N N 42 9C0 C16 H19 SING N N 43 9C0 C16 H20 SING N N 44 # 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 9C0 InChI InChI 1.03 "InChI=1S/C17H20N2O2S/c1-17(2,3)14-8-6-13(7-9-14)15-5-4-10-19-11-12-22(20,21)18-16(15)19/h4-10H,11-12H2,1-3H3" 9C0 InChIKey InChI 1.03 NFUZLMGYOAJDAK-UHFFFAOYSA-N 9C0 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)c1ccc(cc1)C2=CC=CN3CC[S](=O)(=O)N=C23" 9C0 SMILES CACTVS 3.385 "CC(C)(C)c1ccc(cc1)C2=CC=CN3CC[S](=O)(=O)N=C23" 9C0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1ccc(cc1)C2=CC=CN3C2=NS(=O)(=O)CC3" 9C0 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1ccc(cc1)C2=CC=CN3C2=NS(=O)(=O)CC3" # 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 9C0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "9-(4-~{tert}-butylphenyl)-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9C0 "Create component" 2018-03-09 RCSB 9C0 "Initial release" 2019-01-16 RCSB #