data_G1T # _chem_comp.id G1T _chem_comp.name "8-(oxidanylamino)-2-piperidin-1-yl-6-(trifluoromethyl)-1,3-benzothiazin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 F3 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-22 _chem_comp.pdbx_modified_date 2018-09-14 _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 345.340 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G1T _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 6HFW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 G1T N1 N1 N 0 1 N N N 13.152 -21.378 36.121 -1.709 1.486 -0.250 N1 G1T 1 G1T N3 N2 N 0 1 N N N 15.997 -17.723 38.743 1.183 -2.922 -0.059 N3 G1T 2 G1T C4 C1 C 0 1 Y N N 15.019 -19.733 35.733 0.693 0.762 -0.095 C4 G1T 3 G1T C5 C2 C 0 1 Y N N 15.073 -19.225 37.027 0.442 -0.625 -0.110 C5 G1T 4 G1T C6 C3 C 0 1 Y N N 15.999 -18.217 37.381 1.463 -1.552 -0.043 C6 G1T 5 G1T C7 C4 C 0 1 N N N 14.084 -20.801 35.270 -0.418 1.710 -0.168 C7 G1T 6 G1T C8 C5 C 0 1 N N N 13.046 -21.051 37.385 -2.322 0.309 -0.289 C8 G1T 7 G1T C10 C6 C 0 1 N N N 12.059 -24.178 38.165 -5.382 -1.202 0.686 C10 G1T 8 G1T C13 C7 C 0 1 N N N 11.972 -21.677 39.620 -4.535 1.388 -0.431 C13 G1T 9 G1T F3 F1 F 0 1 N N N 17.186 -16.727 33.353 5.321 -0.368 0.207 F3 G1T 10 G1T C14 C8 C 0 1 N N N 17.763 -17.737 34.046 4.465 0.737 0.148 C14 G1T 11 G1T F1 F2 F 0 1 N N N 18.942 -17.285 34.540 4.626 1.512 1.302 F1 G1T 12 G1T F2 F3 F 0 1 N N N 18.080 -18.681 33.128 4.775 1.507 -0.978 F2 G1T 13 G1T C2 C9 C 0 1 Y N N 16.851 -18.218 35.130 3.038 0.263 0.056 C2 G1T 14 G1T C3 C10 C 0 1 Y N N 15.924 -19.216 34.781 2.023 1.190 -0.010 C3 G1T 15 G1T O1 O1 O 0 1 N N N 14.111 -21.190 34.105 -0.097 2.886 -0.148 O1 G1T 16 G1T S S1 S 0 1 N N N 13.988 -19.838 38.257 -1.272 -1.071 -0.220 S G1T 17 G1T O2 O2 O 0 1 N N N 15.097 -16.926 39.078 2.240 -3.861 0.010 O2 G1T 18 G1T C1 C11 C 0 1 Y N N 16.901 -17.702 36.429 2.774 -1.099 0.042 C1 G1T 19 G1T N2 N3 N 0 1 N N N 12.038 -21.698 38.143 -3.683 0.192 -0.376 N2 G1T 20 G1T C12 C12 C 0 1 N N N 12.653 -22.892 40.245 -5.595 1.289 0.671 C12 G1T 21 G1T C11 C13 C 0 1 N N N 12.056 -24.180 39.690 -6.355 -0.031 0.526 C11 G1T 22 G1T C9 C14 C 0 1 N N N 11.402 -22.920 37.604 -4.320 -1.132 -0.416 C9 G1T 23 G1T H1 H1 H 0 1 N N N 15.930 -18.517 39.347 0.265 -3.228 -0.119 H1 G1T 24 G1T H2 H2 H 0 1 N N N 11.508 -25.059 37.806 -4.899 -1.143 1.661 H2 G1T 25 G1T H3 H3 H 0 1 N N N 13.099 -24.226 37.810 -5.928 -2.142 0.606 H3 G1T 26 G1T H4 H4 H 0 1 N N N 12.469 -20.766 39.984 -3.926 2.278 -0.274 H4 G1T 27 G1T H5 H5 H 0 1 N N N 10.916 -21.666 39.927 -5.024 1.446 -1.404 H5 G1T 28 G1T H6 H6 H 0 1 N N N 15.904 -19.593 33.769 2.253 2.245 0.002 H6 G1T 29 G1T H7 H7 H 0 1 N N N 15.212 -16.683 39.989 1.949 -4.783 -0.007 H7 G1T 30 G1T H8 H8 H 0 1 N N N 17.610 -16.932 36.694 3.588 -1.807 0.094 H8 G1T 31 G1T H9 H9 H 0 1 N N N 13.728 -22.863 40.015 -5.110 1.325 1.646 H9 G1T 32 G1T H10 H10 H 0 1 N N N 12.510 -22.867 41.335 -6.292 2.123 0.581 H10 G1T 33 G1T H11 H11 H 0 1 N N N 11.020 -24.278 40.046 -6.819 -0.076 -0.459 H11 G1T 34 G1T H12 H12 H 0 1 N N N 12.649 -25.034 40.049 -7.126 -0.092 1.294 H12 G1T 35 G1T H13 H13 H 0 1 N N N 10.336 -22.920 37.877 -3.569 -1.904 -0.249 H13 G1T 36 G1T H14 H14 H 0 1 N N N 11.500 -22.922 36.508 -4.791 -1.281 -1.388 H14 G1T 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 G1T F2 C14 SING N N 1 G1T F3 C14 SING N N 2 G1T C14 F1 SING N N 3 G1T C14 C2 SING N N 4 G1T O1 C7 DOUB N N 5 G1T C3 C2 DOUB Y N 6 G1T C3 C4 SING Y N 7 G1T C2 C1 SING Y N 8 G1T C7 C4 SING N N 9 G1T C7 N1 SING N N 10 G1T C4 C5 DOUB Y N 11 G1T N1 C8 DOUB N N 12 G1T C1 C6 DOUB Y N 13 G1T C5 C6 SING Y N 14 G1T C5 S SING N N 15 G1T C6 N3 SING N N 16 G1T C8 N2 SING N N 17 G1T C8 S SING N N 18 G1T C9 N2 SING N N 19 G1T C9 C10 SING N N 20 G1T N2 C13 SING N N 21 G1T C10 C11 SING N N 22 G1T N3 O2 SING N N 23 G1T C13 C12 SING N N 24 G1T C11 C12 SING N N 25 G1T N3 H1 SING N N 26 G1T C10 H2 SING N N 27 G1T C10 H3 SING N N 28 G1T C13 H4 SING N N 29 G1T C13 H5 SING N N 30 G1T C3 H6 SING N N 31 G1T O2 H7 SING N N 32 G1T C1 H8 SING N N 33 G1T C12 H9 SING N N 34 G1T C12 H10 SING N N 35 G1T C11 H11 SING N N 36 G1T C11 H12 SING N N 37 G1T C9 H13 SING N N 38 G1T C9 H14 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 G1T InChI InChI 1.03 "InChI=1S/C14H14F3N3O2S/c15-14(16,17)8-6-9-11(10(7-8)19-22)23-13(18-12(9)21)20-4-2-1-3-5-20/h6-7,19,22H,1-5H2" G1T InChIKey InChI 1.03 NFTFZGDVDRYPDT-UHFFFAOYSA-N G1T SMILES_CANONICAL CACTVS 3.385 "ONc1cc(cc2C(=O)N=C(Sc12)N3CCCCC3)C(F)(F)F" G1T SMILES CACTVS 3.385 "ONc1cc(cc2C(=O)N=C(Sc12)N3CCCCC3)C(F)(F)F" G1T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cc(c2c1C(=O)N=C(S2)N3CCCCC3)NO)C(F)(F)F" G1T SMILES "OpenEye OEToolkits" 2.0.6 "c1c(cc(c2c1C(=O)N=C(S2)N3CCCCC3)NO)C(F)(F)F" # 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 G1T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "8-(oxidanylamino)-2-piperidin-1-yl-6-(trifluoromethyl)-1,3-benzothiazin-4-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 G1T "Create component" 2018-08-22 EBI G1T "Initial release" 2018-09-19 RCSB #