data_5P2 # _chem_comp.id 5P2 _chem_comp.name "3-cyano-4-[2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-~{N}-(1,2,4-thiadiazol-5-yl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H20 F3 N7 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms GX-936 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-03 _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 575.586 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5P2 _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 5EK0 _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 5P2 C4 C1 C 0 1 N N N -9.128 -4.783 17.289 6.140 0.055 0.478 C4 5P2 1 5P2 C14 C2 C 0 1 Y N N -5.713 -10.346 18.741 2.074 -2.467 -0.848 C14 5P2 2 5P2 C5 C3 C 0 1 N N N -8.233 -5.912 17.830 4.730 0.604 0.760 C5 5P2 3 5P2 C6 C4 C 0 1 N N N -7.100 -4.875 17.808 5.379 1.416 1.895 C6 5P2 4 5P2 C8 C5 C 0 1 Y N N -8.335 -7.749 19.590 3.110 1.135 -1.098 C8 5P2 5 5P2 C9 C6 C 0 1 Y N N -8.867 -7.838 20.847 2.949 2.165 -1.982 C9 5P2 6 5P2 C10 C7 C 0 1 Y N N -9.453 -6.615 21.170 3.950 3.104 -1.731 C10 5P2 7 5P2 C12 C8 C 0 1 Y N N -7.621 -8.856 18.892 2.269 -0.078 -1.004 C12 5P2 8 5P2 C13 C9 C 0 1 Y N N -6.383 -9.305 19.377 2.863 -1.338 -0.935 C13 5P2 9 5P2 N3 N1 N 0 1 N N N -7.968 -3.882 17.139 6.641 1.283 1.134 N3 5P2 10 5P2 C1 C10 C 0 1 N N N -7.567 -2.156 15.421 8.415 2.288 2.491 C1 5P2 11 5P2 C2 C11 C 0 1 N N N -7.600 -3.654 15.726 7.766 0.982 2.028 C2 5P2 12 5P2 N7 N2 N 0 1 Y N N -8.592 -6.474 19.141 4.191 1.430 -0.323 N7 5P2 13 5P2 N11 N3 N 0 1 Y N N -9.295 -5.804 20.157 4.690 2.671 -0.741 N11 5P2 14 5P2 C15 C12 C 0 1 Y N N -6.261 -10.955 17.617 0.694 -2.354 -0.829 C15 5P2 15 5P2 C16 C13 C 0 1 Y N N -7.483 -10.530 17.124 0.095 -1.110 -0.897 C16 5P2 16 5P2 C17 C14 C 0 1 Y N N -8.174 -9.494 17.760 0.874 0.032 -0.985 C17 5P2 17 5P2 O18 O1 O 0 1 N N N -9.371 -9.072 17.276 0.286 1.255 -1.052 O18 5P2 18 5P2 C19 C15 C 0 1 Y N N -10.452 -9.897 17.244 -1.063 1.321 -0.920 C19 5P2 19 5P2 C20 C16 C 0 1 Y N N -10.681 -10.853 18.243 -1.870 1.395 -2.046 C20 5P2 20 5P2 C21 C17 C 0 1 Y N N -11.789 -11.681 18.170 -3.243 1.462 -1.910 C21 5P2 21 5P2 C22 C18 C 0 1 Y N N -12.710 -11.527 17.136 -3.824 1.455 -0.653 C22 5P2 22 5P2 C23 C19 C 0 1 Y N N -12.509 -10.572 16.147 -3.037 1.382 0.477 C23 5P2 23 5P2 C24 C20 C 0 1 Y N N -11.369 -9.756 16.183 -1.648 1.308 0.354 C24 5P2 24 5P2 C25 C21 C 0 1 N N N -11.158 -8.755 15.178 -0.825 1.225 1.523 C25 5P2 25 5P2 N26 N4 N 0 1 N N N -10.979 -7.957 14.391 -0.172 1.160 2.451 N26 5P2 26 5P2 S27 S1 S 0 1 N N N -14.102 -12.605 17.074 -5.577 1.541 -0.497 S27 5P2 27 5P2 O28 O2 O 0 1 N N N -14.524 -12.812 18.408 -5.839 2.062 0.799 O28 5P2 28 5P2 O29 O3 O 0 1 N N N -14.989 -12.122 16.079 -6.057 2.146 -1.690 O29 5P2 29 5P2 N30 N5 N 0 1 N N N -13.485 -14.040 16.529 -6.146 -0.014 -0.500 N30 5P2 30 5P2 C31 C22 C 0 1 Y N N -13.166 -14.264 15.196 -5.816 -0.873 0.532 C31 5P2 31 5P2 N32 N6 N 0 1 Y N N -12.951 -15.434 14.636 -6.183 -2.129 0.678 N32 5P2 32 5P2 C33 C23 C 0 1 Y N N -12.672 -15.444 13.352 -5.745 -2.753 1.747 C33 5P2 33 5P2 N34 N7 N 0 1 Y N N -12.619 -14.307 12.722 -4.988 -2.089 2.572 N34 5P2 34 5P2 S35 S2 S 0 1 Y N N -12.959 -13.135 13.904 -4.829 -0.535 1.903 S35 5P2 35 5P2 C36 C24 C 0 1 N N N -4.377 -10.828 19.244 2.716 -3.828 -0.779 C36 5P2 36 5P2 F37 F1 F 0 1 N N N -3.423 -10.645 18.239 2.945 -4.169 0.558 F37 5P2 37 5P2 F38 F2 F 0 1 N N N -4.468 -12.183 19.582 1.867 -4.775 -1.363 F38 5P2 38 5P2 F39 F3 F 0 1 N N N -3.979 -10.101 20.365 3.933 -3.805 -1.469 F39 5P2 39 5P2 H1 H1 H 0 1 N N N -9.625 -5.028 16.339 6.373 -0.859 1.024 H1 5P2 40 5P2 H2 H2 H 0 1 N N N -9.876 -4.426 18.012 6.384 -0.007 -0.582 H2 5P2 41 5P2 H3 H3 H 0 1 N N N -8.074 -6.693 17.071 4.026 -0.153 1.109 H3 5P2 42 5P2 H4 H4 H 0 1 N N N -6.763 -4.566 18.808 5.015 2.440 1.966 H4 5P2 43 5P2 H5 H5 H 0 1 N N N -6.231 -5.181 17.206 5.389 0.899 2.855 H5 5P2 44 5P2 H6 H6 H 0 1 N N N -8.838 -8.710 21.483 2.183 2.240 -2.739 H6 5P2 45 5P2 H7 H7 H 0 1 N N N -9.952 -6.378 22.098 4.092 4.032 -2.264 H7 5P2 46 5P2 H8 H8 H 0 1 N N N -5.948 -8.840 20.249 3.939 -1.431 -0.949 H8 5P2 47 5P2 H10 H10 H 0 1 N N N -7.292 -2.002 14.367 7.678 2.890 3.024 H10 5P2 48 5P2 H11 H11 H 0 1 N N N -8.560 -1.722 15.608 9.250 2.064 3.155 H11 5P2 49 5P2 H12 H12 H 0 1 N N N -6.825 -1.666 16.069 8.778 2.841 1.625 H12 5P2 50 5P2 H13 H13 H 0 1 N N N -6.606 -4.085 15.536 7.404 0.429 2.895 H13 5P2 51 5P2 H14 H14 H 0 1 N N N -8.341 -4.141 15.075 8.503 0.380 1.496 H14 5P2 52 5P2 H15 H15 H 0 1 N N N -5.733 -11.760 17.128 0.083 -3.242 -0.761 H15 5P2 53 5P2 H16 H16 H 0 1 N N N -7.903 -10.999 16.247 -0.982 -1.029 -0.882 H16 5P2 54 5P2 H17 H17 H 0 1 N N N -9.993 -10.944 19.070 -1.424 1.402 -3.029 H17 5P2 55 5P2 H18 H18 H 0 1 N N N -11.939 -12.447 18.916 -3.867 1.521 -2.790 H18 5P2 56 5P2 H19 H19 H 0 1 N N N -13.230 -10.458 15.351 -3.495 1.378 1.455 H19 5P2 57 5P2 H20 H20 H 0 1 N N N -12.641 -14.192 17.044 -6.711 -0.322 -1.226 H20 5P2 58 5P2 H21 H21 H 0 1 N N N -12.491 -16.373 12.832 -6.004 -3.784 1.935 H21 5P2 59 # # 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 5P2 C4 C5 SING N N 1 5P2 C4 N3 SING N N 2 5P2 C14 C13 DOUB Y N 3 5P2 C14 C15 SING Y N 4 5P2 C14 C36 SING N N 5 5P2 C5 C6 SING N N 6 5P2 C5 N7 SING N N 7 5P2 C6 N3 SING N N 8 5P2 C8 C9 DOUB Y N 9 5P2 C8 C12 SING N N 10 5P2 C8 N7 SING Y N 11 5P2 C9 C10 SING Y N 12 5P2 C10 N11 DOUB Y N 13 5P2 C12 C13 SING Y N 14 5P2 C12 C17 DOUB Y N 15 5P2 N3 C2 SING N N 16 5P2 C1 C2 SING N N 17 5P2 N7 N11 SING Y N 18 5P2 C15 C16 DOUB Y N 19 5P2 C16 C17 SING Y N 20 5P2 C17 O18 SING N N 21 5P2 O18 C19 SING N N 22 5P2 C19 C20 DOUB Y N 23 5P2 C19 C24 SING Y N 24 5P2 C20 C21 SING Y N 25 5P2 C21 C22 DOUB Y N 26 5P2 C22 C23 SING Y N 27 5P2 C22 S27 SING N N 28 5P2 C23 C24 DOUB Y N 29 5P2 C24 C25 SING N N 30 5P2 C25 N26 TRIP N N 31 5P2 S27 O28 DOUB N N 32 5P2 S27 O29 DOUB N N 33 5P2 S27 N30 SING N N 34 5P2 N30 C31 SING N N 35 5P2 C31 N32 DOUB Y N 36 5P2 C31 S35 SING Y N 37 5P2 N32 C33 SING Y N 38 5P2 C33 N34 DOUB Y N 39 5P2 N34 S35 SING Y N 40 5P2 C36 F37 SING N N 41 5P2 C36 F38 SING N N 42 5P2 C36 F39 SING N N 43 5P2 C4 H1 SING N N 44 5P2 C4 H2 SING N N 45 5P2 C5 H3 SING N N 46 5P2 C6 H4 SING N N 47 5P2 C6 H5 SING N N 48 5P2 C9 H6 SING N N 49 5P2 C10 H7 SING N N 50 5P2 C13 H8 SING N N 51 5P2 C1 H10 SING N N 52 5P2 C1 H11 SING N N 53 5P2 C1 H12 SING N N 54 5P2 C2 H13 SING N N 55 5P2 C2 H14 SING N N 56 5P2 C15 H15 SING N N 57 5P2 C16 H16 SING N N 58 5P2 C20 H17 SING N N 59 5P2 C21 H18 SING N N 60 5P2 C23 H19 SING N N 61 5P2 N30 H20 SING N N 62 5P2 C33 H21 SING N N 63 # # 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 5P2 InChI InChI 1.03 "InChI=1S/C24H20F3N7O3S2/c1-2-33-12-17(13-33)34-20(7-8-30-34)19-10-16(24(25,26)27)3-5-22(19)37-21-6-4-18(9-15(21)11-28)39(35,36)32-23-29-14-31-38-23/h3-10,14,17H,2,12-13H2,1H3,(H,29,31,32)" 5P2 InChIKey InChI 1.03 UCAVSLIXTXZSRD-UHFFFAOYSA-N 5P2 SMILES_CANONICAL CACTVS 3.385 "CCN1CC(C1)n2nccc2c3cc(ccc3Oc4ccc(cc4C#N)[S](=O)(=O)Nc5sncn5)C(F)(F)F" 5P2 SMILES CACTVS 3.385 "CCN1CC(C1)n2nccc2c3cc(ccc3Oc4ccc(cc4C#N)[S](=O)(=O)Nc5sncn5)C(F)(F)F" 5P2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCN1CC(C1)n2c(ccn2)c3cc(ccc3Oc4ccc(cc4C#N)S(=O)(=O)Nc5ncns5)C(F)(F)F" 5P2 SMILES "OpenEye OEToolkits" 2.0.4 "CCN1CC(C1)n2c(ccn2)c3cc(ccc3Oc4ccc(cc4C#N)S(=O)(=O)Nc5ncns5)C(F)(F)F" # _pdbx_chem_comp_identifier.comp_id 5P2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.4 _pdbx_chem_comp_identifier.identifier "3-cyano-4-[2-[2-(1-ethylazetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-~{N}-(1,2,4-thiadiazol-5-yl)benzenesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5P2 "Create component" 2015-11-03 RCSB 5P2 "Initial release" 2015-12-23 RCSB 5P2 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5P2 _pdbx_chem_comp_synonyms.name GX-936 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##