data_JWQ # _chem_comp.id JWQ _chem_comp.name "(~{E})-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)-~{N}-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H9 F3 N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-09 _chem_comp.pdbx_modified_date 2020-04-03 _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 370.306 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JWQ _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 6RB1 _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 JWQ C01 C1 C 0 1 N N N -22.109 13.927 -16.851 6.705 2.749 0.749 C01 JWQ 1 JWQ O02 O1 O 0 1 N N N -22.208 12.977 -15.807 7.050 1.411 0.381 O02 JWQ 2 JWQ C03 C2 C 0 1 Y N N -22.444 13.496 -14.536 6.027 0.578 0.052 C03 JWQ 3 JWQ C04 C3 C 0 1 Y N N -22.465 12.592 -13.489 6.293 -0.743 -0.311 C04 JWQ 4 JWQ O05 O2 O 0 1 N N N -22.277 11.256 -13.788 7.574 -1.193 -0.335 O05 JWQ 5 JWQ C06 C4 C 0 1 Y N N -22.693 13.010 -12.184 5.252 -1.599 -0.649 C06 JWQ 6 JWQ C07 C5 C 0 1 Y N N -22.884 14.348 -11.921 3.951 -1.149 -0.627 C07 JWQ 7 JWQ C08 C6 C 0 1 Y N N -22.850 15.259 -12.970 3.675 0.176 -0.264 C08 JWQ 8 JWQ C09 C7 C 0 1 Y N N -22.612 14.844 -14.280 4.727 1.037 0.082 C09 JWQ 9 JWQ C10 C8 C 0 1 N N N -23.034 16.689 -12.562 2.292 0.658 -0.240 C10 JWQ 10 JWQ C11 C9 C 0 1 N N N -22.848 17.778 -13.323 1.262 -0.215 0.035 C11 JWQ 11 JWQ C12 C10 C 0 1 N N N -22.479 17.812 -14.787 1.551 -1.558 0.440 C12 JWQ 12 JWQ N13 N1 N 0 1 N N N -22.234 17.852 -15.895 1.781 -2.623 0.761 N13 JWQ 13 JWQ C14 C11 C 0 1 N N N -23.110 19.077 -12.645 -0.133 0.232 -0.087 C14 JWQ 14 JWQ O15 O3 O 0 1 N N N -23.554 19.111 -11.518 -0.379 1.373 -0.431 O15 JWQ 15 JWQ N16 N2 N 0 1 N N N -22.870 20.223 -13.414 -1.141 -0.622 0.182 N16 JWQ 16 JWQ C17 C12 C 0 1 Y N N -23.126 21.503 -12.908 -2.459 -0.200 0.066 C17 JWQ 17 JWQ N18 N3 N 0 1 Y N N -22.897 22.607 -13.690 -2.858 0.986 -0.296 N18 JWQ 18 JWQ N19 N4 N 0 1 Y N N -23.257 23.813 -12.969 -4.100 1.196 -0.346 N19 JWQ 19 JWQ C20 C13 C 0 1 Y N N -23.736 23.498 -11.715 -4.892 0.221 -0.036 C20 JWQ 20 JWQ S21 S1 S 0 1 Y N N -23.738 21.878 -11.444 -3.897 -1.176 0.377 S21 JWQ 21 JWQ C22 C14 C 0 1 N N N -24.190 24.585 -10.782 -6.399 0.269 -0.034 C22 JWQ 22 JWQ F23 F1 F 0 1 N N N -23.477 24.560 -9.654 -6.868 0.105 1.274 F23 JWQ 23 JWQ F24 F2 F 0 1 N N N -25.498 24.424 -10.536 -6.827 1.504 -0.531 F24 JWQ 24 JWQ F25 F3 F 0 1 N N N -24.003 25.745 -11.421 -6.899 -0.758 -0.841 F25 JWQ 25 JWQ H1 H1 H 0 1 N N N -21.923 13.408 -17.803 7.611 3.305 0.987 H1 JWQ 26 JWQ H2 H2 H 0 1 N N N -23.049 14.495 -16.920 6.189 3.232 -0.081 H2 JWQ 27 JWQ H3 H3 H 0 1 N N N -21.278 14.617 -16.641 6.051 2.728 1.621 H3 JWQ 28 JWQ H4 H4 H 0 1 N N N -22.313 10.744 -12.989 7.873 -1.571 0.504 H4 JWQ 29 JWQ H5 H5 H 0 1 N N N -22.720 12.289 -11.380 5.464 -2.620 -0.929 H5 JWQ 30 JWQ H6 H6 H 0 1 N N N -23.058 14.686 -10.910 3.144 -1.817 -0.890 H6 JWQ 31 JWQ H7 H7 H 0 1 N N N -22.560 15.565 -15.082 4.519 2.058 0.368 H7 JWQ 32 JWQ H8 H8 H 0 1 N N N -23.351 16.862 -11.544 2.080 1.699 -0.438 H8 JWQ 33 JWQ H9 H9 H 0 1 N N N -22.509 20.125 -14.341 -0.945 -1.532 0.456 H9 JWQ 34 # # 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 JWQ C01 O02 SING N N 1 JWQ N13 C12 TRIP N N 2 JWQ O02 C03 SING N N 3 JWQ C12 C11 SING N N 4 JWQ C03 C09 DOUB Y N 5 JWQ C03 C04 SING Y N 6 JWQ C09 C08 SING Y N 7 JWQ O05 C04 SING N N 8 JWQ N18 N19 SING Y N 9 JWQ N18 C17 DOUB Y N 10 JWQ C04 C06 DOUB Y N 11 JWQ N16 C17 SING N N 12 JWQ N16 C14 SING N N 13 JWQ C11 C14 SING N N 14 JWQ C11 C10 DOUB N E 15 JWQ C08 C10 SING N N 16 JWQ C08 C07 DOUB Y N 17 JWQ N19 C20 DOUB Y N 18 JWQ C17 S21 SING Y N 19 JWQ C14 O15 DOUB N N 20 JWQ C06 C07 SING Y N 21 JWQ C20 S21 SING Y N 22 JWQ C20 C22 SING N N 23 JWQ F25 C22 SING N N 24 JWQ C22 F24 SING N N 25 JWQ C22 F23 SING N N 26 JWQ C01 H1 SING N N 27 JWQ C01 H2 SING N N 28 JWQ C01 H3 SING N N 29 JWQ O05 H4 SING N N 30 JWQ C06 H5 SING N N 31 JWQ C07 H6 SING N N 32 JWQ C09 H7 SING N N 33 JWQ C10 H8 SING N N 34 JWQ N16 H9 SING N N 35 # # 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 JWQ InChI InChI 1.03 "InChI=1S/C14H9F3N4O3S/c1-24-10-5-7(2-3-9(10)22)4-8(6-18)11(23)19-13-21-20-12(25-13)14(15,16)17/h2-5,22H,1H3,(H,19,21,23)/b8-4+" JWQ InChIKey InChI 1.03 OVZPTQXGZKJHGH-XBXARRHUSA-N JWQ SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1O)\C=C(/C#N)C(=O)Nc2sc(nn2)C(F)(F)F" JWQ SMILES CACTVS 3.385 "COc1cc(ccc1O)C=C(C#N)C(=O)Nc2sc(nn2)C(F)(F)F" JWQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1O)/C=C(\C#N)/C(=O)Nc2nnc(s2)C(F)(F)F" JWQ SMILES "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1O)C=C(C#N)C(=O)Nc2nnc(s2)C(F)(F)F" # _pdbx_chem_comp_identifier.comp_id JWQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(~{E})-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)-~{N}-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JWQ "Create component" 2019-04-09 RCSB JWQ "Initial release" 2020-04-08 RCSB ##