data_XGH # _chem_comp.id XGH _chem_comp.name "2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H23 F7 N2 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-17 _chem_comp.pdbx_modified_date 2017-12-15 _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 604.558 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XGH _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 6BN6 _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 XGH F6 F1 F 0 1 N N N -10.309 -37.674 9.911 4.537 2.336 1.475 F6 XGH 1 XGH C22 C1 C 0 1 N N N -8.997 -37.514 9.751 3.668 3.361 1.084 C22 XGH 2 XGH F4 F2 F 0 1 N N N -8.497 -38.705 9.421 2.674 3.525 2.056 F4 XGH 3 XGH F5 F3 F 0 1 N N N -8.492 -37.215 10.949 4.386 4.554 0.946 F5 XGH 4 XGH C20 C2 C 0 1 N N N -8.704 -36.421 8.675 3.019 2.998 -0.253 C20 XGH 5 XGH O4 O1 O 0 1 N N N -9.409 -36.864 7.520 2.230 4.097 -0.713 O4 XGH 6 XGH C21 C3 C 0 1 N N N -7.189 -36.376 8.281 4.109 2.688 -1.281 C21 XGH 7 XGH F3 F4 F 0 1 N N N -6.384 -36.211 9.338 3.516 2.356 -2.503 F3 XGH 8 XGH F2 F5 F 0 1 N N N -6.952 -35.358 7.453 4.926 3.811 -1.448 F2 XGH 9 XGH F1 F6 F 0 1 N N N -6.776 -37.485 7.657 4.882 1.612 -0.830 F1 XGH 10 XGH C1 C4 C 0 1 Y N N -9.209 -34.995 9.092 2.139 1.788 -0.072 C1 XGH 11 XGH C2 C5 C 0 1 Y N N -10.115 -34.305 8.289 0.793 1.861 -0.372 C2 XGH 12 XGH C3 C6 C 0 1 Y N N -10.415 -32.966 8.511 -0.023 0.748 -0.207 C3 XGH 13 XGH S S1 S 0 1 N N N -11.538 -32.198 7.391 -1.734 0.878 -0.618 S XGH 14 XGH C7 C7 C 0 1 N N S -11.688 -30.481 8.019 -2.448 -0.582 0.193 C7 XGH 15 XGH C8 C8 C 0 1 N N N -13.088 -29.900 7.811 -3.867 -0.821 -0.325 C8 XGH 16 XGH C9 C9 C 0 1 N N N -13.210 -28.831 6.748 -4.751 0.329 0.085 C9 XGH 17 XGH N1 N1 N 0 1 N N N -14.325 -28.101 6.785 -6.053 0.336 -0.264 N1 XGH 18 XGH C10 C10 C 0 1 N N N -15.063 -27.831 5.556 -6.912 1.454 0.134 C10 XGH 19 XGH C11 C11 C 0 1 N N N -15.142 -26.366 5.141 -8.332 1.216 -0.384 C11 XGH 20 XGH C13 C12 C 0 1 N N N -13.760 -25.727 5.084 -8.291 0.985 -1.896 C13 XGH 21 XGH O1 O2 O 0 1 N N N -15.701 -26.405 3.812 -8.887 0.066 0.259 O1 XGH 22 XGH C12 C13 C 0 1 N N N -16.084 -25.534 5.985 -9.199 2.439 -0.077 C12 XGH 23 XGH O O3 O 0 1 N N N -12.370 -28.713 5.859 -4.291 1.249 0.727 O XGH 24 XGH C6 C14 C 0 1 N N N -11.192 -30.243 9.449 -1.561 -1.789 -0.147 C6 XGH 25 XGH N N2 N 0 1 N N N -9.839 -30.824 9.586 -0.251 -1.593 0.468 N XGH 26 XGH C4 C15 C 0 1 Y N N -9.811 -32.271 9.571 0.515 -0.444 0.267 C4 XGH 27 XGH C5 C16 C 0 1 Y N N -8.989 -32.987 10.440 1.875 -0.506 0.562 C5 XGH 28 XGH C C17 C 0 1 Y N N -8.681 -34.316 10.188 2.680 0.602 0.387 C XGH 29 XGH S1 S2 S 0 1 N N N -8.424 -29.953 9.434 0.351 -2.786 1.447 S1 XGH 30 XGH O2 O4 O 0 1 N N N -8.760 -28.564 9.339 1.222 -2.146 2.370 O2 XGH 31 XGH O3 O5 O 0 1 N N N -7.541 -30.389 10.468 -0.760 -3.576 1.847 O3 XGH 32 XGH C14 C18 C 0 1 Y N N -7.748 -30.467 7.890 1.363 -3.822 0.444 C14 XGH 33 XGH C19 C19 C 0 1 Y N N -7.911 -29.669 6.765 2.732 -3.630 0.413 C19 XGH 34 XGH C18 C20 C 0 1 Y N N -7.462 -30.124 5.537 3.526 -4.443 -0.374 C18 XGH 35 XGH C17 C21 C 0 1 Y N N -6.880 -31.364 5.475 2.951 -5.449 -1.130 C17 XGH 36 XGH F F7 F 0 1 N N N -6.427 -31.811 4.277 3.727 -6.244 -1.900 F XGH 37 XGH C16 C22 C 0 1 Y N N -6.703 -32.166 6.569 1.580 -5.641 -1.098 C16 XGH 38 XGH C15 C23 C 0 1 Y N N -7.130 -31.705 7.798 0.788 -4.831 -0.307 C15 XGH 39 XGH H1 H1 H 0 1 N N N -10.338 -36.907 7.713 1.518 4.349 -0.110 H1 XGH 40 XGH H2 H2 H 0 1 N N N -10.596 -34.824 7.473 0.372 2.787 -0.735 H2 XGH 41 XGH H3 H3 H 0 1 N N N -11.017 -29.908 7.362 -2.468 -0.432 1.273 H3 XGH 42 XGH H4 H4 H 0 1 N N N -13.417 -29.464 8.766 -3.850 -0.896 -1.412 H4 XGH 43 XGH H5 H5 H 0 1 N N N -13.758 -30.727 7.535 -4.258 -1.747 0.098 H5 XGH 44 XGH H6 H6 H 0 1 N N N -14.656 -27.738 7.656 -6.421 -0.400 -0.777 H6 XGH 45 XGH H7 H7 H 0 1 N N N -16.090 -28.200 5.691 -6.930 1.530 1.222 H7 XGH 46 XGH H8 H8 H 0 1 N N N -14.577 -28.388 4.741 -6.522 2.380 -0.288 H8 XGH 47 XGH H9 H9 H 0 1 N N N -13.328 -25.695 6.095 -7.674 0.114 -2.114 H9 XGH 48 XGH H10 H10 H 0 1 N N N -13.108 -26.321 4.426 -9.303 0.816 -2.265 H10 XGH 49 XGH H11 H11 H 0 1 N N N -13.845 -24.704 4.689 -7.868 1.863 -2.385 H11 XGH 50 XGH H12 H12 H 0 1 N N N -16.563 -26.803 3.842 -8.943 0.142 1.221 H12 XGH 51 XGH H13 H13 H 0 1 N N N -15.699 -25.474 7.014 -8.776 3.316 -0.567 H13 XGH 52 XGH H14 H14 H 0 1 N N N -16.158 -24.521 5.562 -10.210 2.269 -0.446 H14 XGH 53 XGH H15 H15 H 0 1 N N N -17.079 -26.002 5.993 -9.228 2.603 1.000 H15 XGH 54 XGH H16 H16 H 0 1 N N N -11.153 -29.163 9.652 -2.016 -2.699 0.243 H16 XGH 55 XGH H17 H17 H 0 1 N N N -11.876 -30.726 10.163 -1.448 -1.867 -1.228 H17 XGH 56 XGH H18 H18 H 0 1 N N N -8.588 -32.502 11.318 2.303 -1.428 0.926 H18 XGH 57 XGH H19 H19 H 0 1 N N N -8.015 -34.838 10.859 3.734 0.542 0.614 H19 XGH 58 XGH H20 H20 H 0 1 N N N -8.384 -28.702 6.847 3.180 -2.845 1.004 H20 XGH 59 XGH H21 H21 H 0 1 N N N -7.568 -29.517 4.650 4.595 -4.292 -0.398 H21 XGH 60 XGH H22 H22 H 0 1 N N N -6.240 -33.137 6.473 1.130 -6.426 -1.689 H22 XGH 61 XGH H23 H23 H 0 1 N N N -6.984 -32.306 8.684 -0.281 -4.980 -0.281 H23 XGH 62 # 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 XGH O1 C11 SING N N 1 XGH F C17 SING N N 2 XGH C13 C11 SING N N 3 XGH C11 C10 SING N N 4 XGH C11 C12 SING N N 5 XGH C17 C18 DOUB Y N 6 XGH C17 C16 SING Y N 7 XGH C18 C19 SING Y N 8 XGH C10 N1 SING N N 9 XGH O C9 DOUB N N 10 XGH C16 C15 DOUB Y N 11 XGH C9 N1 SING N N 12 XGH C9 C8 SING N N 13 XGH C19 C14 DOUB Y N 14 XGH S C7 SING N N 15 XGH S C3 SING N N 16 XGH F2 C21 SING N N 17 XGH O4 C20 SING N N 18 XGH F1 C21 SING N N 19 XGH C15 C14 SING Y N 20 XGH C8 C7 SING N N 21 XGH C14 S1 SING N N 22 XGH C7 C6 SING N N 23 XGH C21 C20 SING N N 24 XGH C21 F3 SING N N 25 XGH C2 C3 DOUB Y N 26 XGH C2 C1 SING Y N 27 XGH C3 C4 SING Y N 28 XGH C20 C1 SING N N 29 XGH C20 C22 SING N N 30 XGH C1 C DOUB Y N 31 XGH O2 S1 DOUB N N 32 XGH F4 C22 SING N N 33 XGH S1 N SING N N 34 XGH S1 O3 DOUB N N 35 XGH C6 N SING N N 36 XGH C4 N SING N N 37 XGH C4 C5 DOUB Y N 38 XGH C22 F6 SING N N 39 XGH C22 F5 SING N N 40 XGH C C5 SING Y N 41 XGH O4 H1 SING N N 42 XGH C2 H2 SING N N 43 XGH C7 H3 SING N N 44 XGH C8 H4 SING N N 45 XGH C8 H5 SING N N 46 XGH N1 H6 SING N N 47 XGH C10 H7 SING N N 48 XGH C10 H8 SING N N 49 XGH C13 H9 SING N N 50 XGH C13 H10 SING N N 51 XGH C13 H11 SING N N 52 XGH O1 H12 SING N N 53 XGH C12 H13 SING N N 54 XGH C12 H14 SING N N 55 XGH C12 H15 SING N N 56 XGH C6 H16 SING N N 57 XGH C6 H17 SING N N 58 XGH C5 H18 SING N N 59 XGH C H19 SING N N 60 XGH C19 H20 SING N N 61 XGH C18 H21 SING N N 62 XGH C16 H22 SING N N 63 XGH C15 H23 SING N N 64 # 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 XGH SMILES ACDLabs 12.01 "FC(F)(F)C(c1ccc2c(c1)SC(CN2S(=O)(=O)c3ccc(cc3)F)CC(NCC(C)(C)O)=O)(O)C(F)(F)F" XGH InChI InChI 1.03 "InChI=1S/C23H23F7N2O5S2/c1-20(2,34)12-31-19(33)10-15-11-32(39(36,37)16-6-4-14(24)5-7-16)17-8-3-13(9-18(17)38-15)21(35,22(25,26)27)23(28,29)30/h3-9,15,34-35H,10-12H2,1-2H3,(H,31,33)/t15-/m0/s1" XGH InChIKey InChI 1.03 XUCORPNQMQOUMD-HNNXBMFYSA-N XGH SMILES_CANONICAL CACTVS 3.385 "CC(C)(O)CNC(=O)C[C@H]1CN(c2ccc(cc2S1)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c3ccc(F)cc3" XGH SMILES CACTVS 3.385 "CC(C)(O)CNC(=O)C[CH]1CN(c2ccc(cc2S1)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c3ccc(F)cc3" XGH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(CNC(=O)C[C@H]1CN(c2ccc(cc2S1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c3ccc(cc3)F)O" XGH SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(CNC(=O)CC1CN(c2ccc(cc2S1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c3ccc(cc3)F)O" # 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 XGH "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(2S)-4-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide" XGH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(2~{S})-4-(4-fluorophenyl)sulfonyl-7-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]-2,3-dihydro-1,4-benzothiazin-2-yl]-~{N}-(2-methyl-2-oxidanyl-propyl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XGH "Create component" 2017-11-17 RCSB XGH "Initial release" 2017-12-20 RCSB #