data_D29 # _chem_comp.id D29 _chem_comp.name "(Z)-{[(3E)-4-{(R)-[3,5-bis(trifluoromethyl)phenyl]sulfinyl}but-3-en-1-yl]imino}methanethiol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 F6 N O S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-25 _chem_comp.pdbx_modified_date 2019-04-12 _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 375.353 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D29 _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 5ZPU _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 D29 F6 F1 F 0 1 N N N -36.646 70.674 27.013 -3.384 -3.215 -0.629 F6 D29 1 D29 C7 C1 C 0 1 N N N -36.089 71.849 27.129 -3.810 -1.910 -0.900 C7 D29 2 D29 F4 F2 F 0 1 N N N -36.463 72.321 28.298 -3.860 -1.714 -2.284 F4 D29 3 D29 F5 F3 F 0 1 N N N -36.381 72.638 26.107 -5.083 -1.713 -0.355 F5 D29 4 D29 C6 C2 C 0 1 Y N N -34.623 71.744 27.107 -2.843 -0.929 -0.288 C6 D29 5 D29 C1 C3 C 0 1 Y N N -34.022 70.581 26.686 -3.061 0.430 -0.421 C1 D29 6 D29 C5 C4 C 0 1 Y N N -33.915 72.859 27.482 -1.742 -1.388 0.410 C5 D29 7 D29 C4 C5 C 0 1 Y N N -32.546 72.813 27.476 -0.856 -0.487 0.972 C4 D29 8 D29 C3 C6 C 0 1 Y N N -31.892 71.642 27.050 -1.071 0.871 0.835 C3 D29 9 D29 C2 C7 C 0 1 Y N N -32.648 70.519 26.684 -2.174 1.330 0.140 C2 D29 10 D29 C8 C8 C 0 1 N N N -32.015 69.246 26.216 -2.412 2.811 -0.005 C8 D29 11 D29 F3 F4 F 0 1 N N N -32.818 68.210 26.377 -3.188 3.266 1.067 F3 D29 12 D29 F2 F5 F 0 1 N N N -30.840 69.001 26.756 -1.184 3.482 -0.009 F2 D29 13 D29 F1 F6 F 0 1 N N N -31.821 69.431 24.943 -3.084 3.060 -1.206 F1 D29 14 D29 S1 S1 S 0 1 N N R -31.855 74.217 27.968 0.548 -1.072 1.862 S1 D29 15 D29 O O1 O 0 1 N N N -32.118 74.954 26.712 0.959 0.072 2.598 O D29 16 D29 C9 C9 C 0 1 N N N -30.273 73.953 27.941 1.783 -1.204 0.613 C9 D29 17 D29 C10 C10 C 0 1 N N N -29.479 74.876 27.406 2.986 -1.620 0.923 C10 D29 18 D29 C11 C11 C 0 1 N N N -27.987 74.692 27.347 4.043 -1.733 -0.146 C11 D29 19 D29 C12 C12 C 0 1 N N N -27.252 75.959 27.783 5.274 -0.924 0.267 C12 D29 20 D29 N N1 N 0 1 N N N -27.987 76.678 28.825 6.301 -1.035 -0.772 N D29 21 D29 C13 C13 C 0 1 N N N -28.245 76.225 29.979 6.660 0.014 -1.441 C13 D29 22 D29 S2 S2 S 0 1 N N N -27.795 74.677 30.504 5.912 1.573 -1.103 S2 D29 23 D29 H1 H1 H 0 1 N N N -34.614 69.737 26.365 -3.924 0.788 -0.963 H1 D29 24 D29 H2 H2 H 0 1 N N N -34.431 73.761 27.778 -1.574 -2.449 0.517 H2 D29 25 D29 H3 H3 H 0 1 N N N -30.813 71.608 27.005 -0.379 1.574 1.274 H3 D29 26 D29 H5 H5 H 0 1 N N N -29.860 73.043 28.350 1.548 -0.943 -0.408 H5 D29 27 D29 H6 H6 H 0 1 N N N -29.915 75.779 27.005 3.221 -1.882 1.944 H6 D29 28 D29 H7 H7 H 0 1 N N N -27.702 73.865 28.014 4.321 -2.780 -0.272 H7 D29 29 D29 H8 H8 H 0 1 N N N -27.697 74.447 26.315 3.651 -1.345 -1.086 H8 D29 30 D29 H9 H9 H 0 1 N N N -26.262 75.681 28.172 4.996 0.122 0.393 H9 D29 31 D29 H10 H10 H 0 1 N N N -27.131 76.619 26.911 5.665 -1.312 1.207 H10 D29 32 D29 H11 H11 H 0 1 N N N -28.782 76.861 30.668 7.417 -0.067 -2.207 H11 D29 33 D29 H12 H12 H 0 1 N N N -28.260 74.658 31.718 6.593 2.379 -2.039 H12 D29 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 D29 F1 C8 SING N N 1 D29 F5 C7 SING N N 2 D29 C8 F3 SING N N 3 D29 C8 C2 SING N N 4 D29 C8 F2 SING N N 5 D29 C2 C1 DOUB Y N 6 D29 C2 C3 SING Y N 7 D29 C1 C6 SING Y N 8 D29 O S1 DOUB N N 9 D29 F6 C7 SING N N 10 D29 C3 C4 DOUB Y N 11 D29 C6 C7 SING N N 12 D29 C6 C5 DOUB Y N 13 D29 C7 F4 SING N N 14 D29 C11 C10 SING N N 15 D29 C11 C12 SING N N 16 D29 C10 C9 DOUB N E 17 D29 C4 C5 SING Y N 18 D29 C4 S1 SING N N 19 D29 C12 N SING N N 20 D29 C9 S1 SING N N 21 D29 N C13 DOUB N N 22 D29 C13 S2 SING N N 23 D29 C1 H1 SING N N 24 D29 C5 H2 SING N N 25 D29 C3 H3 SING N N 26 D29 C9 H5 SING N N 27 D29 C10 H6 SING N N 28 D29 C11 H7 SING N N 29 D29 C11 H8 SING N N 30 D29 C12 H9 SING N N 31 D29 C12 H10 SING N N 32 D29 C13 H11 SING N N 33 D29 S2 H12 SING N N 34 # # 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 D29 SMILES ACDLabs 12.01 "FC(F)(F)c1cc(S(=O)[C@H]=[C@H]CC\N=C/S)cc(c1)C(F)(F)F" D29 InChI InChI 1.03 "InChI=1S/C13H11F6NOS2/c14-12(15,16)9-5-10(13(17,18)19)7-11(6-9)23(21)4-2-1-3-20-8-22/h2,4-8H,1,3H2,(H,20,22)/b4-2+/t23-/m1/s1" D29 InChIKey InChI 1.03 LCTALRIGMZILGK-KFVKGYIZSA-N D29 SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1cc(cc(c1)C(F)(F)F)[S@](=O)/C=C/CCN=CS" D29 SMILES CACTVS 3.385 "FC(F)(F)c1cc(cc(c1)C(F)(F)F)[S](=O)C=CCCN=CS" D29 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cc(cc1C(F)(F)F)S(=O)/C=C/CC/N=C\S)C(F)(F)F" D29 SMILES "OpenEye OEToolkits" 2.0.6 "c1c(cc(cc1C(F)(F)F)S(=O)C=CCCN=CS)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 D29 "SYSTEMATIC NAME" ACDLabs 12.01 "(Z)-{[(3E)-4-{(R)-[3,5-bis(trifluoromethyl)phenyl]sulfinyl}but-3-en-1-yl]imino}methanethiol" D29 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{Z})-~{N}-[(~{E})-4-[3,5-bis(trifluoromethyl)phenyl]sulfinylbut-3-enyl]methanimidothioic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D29 "Create component" 2018-04-25 PDBJ D29 "Initial release" 2019-04-17 RCSB ##