data_FG8 # _chem_comp.id FG8 _chem_comp.name "(~{E})-3-[2-(4-chlorophenyl)sulfanylphenyl]-~{N}-oxidanyl-prop-2-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 Cl N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-27 _chem_comp.pdbx_modified_date 2018-08-10 _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 305.779 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FG8 _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 6GXU _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 FG8 C1 C1 C 0 1 N N N 45.787 33.144 85.243 3.983 -0.303 -0.039 C1 FG8 1 FG8 C2 C2 C 0 1 N N N 45.599 34.398 85.613 2.668 -0.002 0.025 C2 FG8 2 FG8 C3 C3 C 0 1 Y N N 44.635 35.347 85.046 1.668 -1.077 0.026 C3 FG8 3 FG8 C4 C4 C 0 1 Y N N 43.753 34.909 84.050 2.073 -2.415 -0.033 C4 FG8 4 FG8 C5 C5 C 0 1 Y N N 42.801 35.761 83.521 1.130 -3.419 -0.026 C5 FG8 5 FG8 C6 C6 C 0 1 Y N N 42.704 37.056 83.973 -0.221 -3.112 0.039 C6 FG8 6 FG8 C7 C7 C 0 1 Y N N 43.564 37.521 84.955 -0.638 -1.797 0.098 C7 FG8 7 FG8 N N1 N 0 1 N N N 46.714 31.001 85.550 6.291 0.468 -0.104 N FG8 8 FG8 C C8 C 0 1 N N N 46.540 32.199 86.094 4.978 0.768 -0.040 C FG8 9 FG8 C8 C9 C 0 1 Y N N 44.534 36.677 85.497 0.297 -0.770 0.093 C8 FG8 10 FG8 C10 C10 C 0 1 Y N N 45.285 37.909 89.346 -2.617 0.709 -1.152 C10 FG8 11 FG8 C11 C11 C 0 1 Y N N 44.557 38.001 90.518 -3.992 0.605 -1.219 C11 FG8 12 FG8 C12 C12 C 0 1 Y N N 43.231 37.633 90.515 -4.743 0.573 -0.057 C12 FG8 13 FG8 C13 C13 C 0 1 Y N N 42.607 37.211 89.363 -4.119 0.647 1.176 C13 FG8 14 FG8 C14 C14 C 0 1 Y N N 43.337 37.125 88.192 -2.744 0.750 1.250 C14 FG8 15 FG8 C9 C15 C 0 1 Y N N 44.682 37.463 88.180 -1.987 0.777 0.085 C9 FG8 16 FG8 O O1 O 0 1 N N N 46.988 32.507 87.210 4.622 1.931 0.016 O FG8 17 FG8 O1 O2 O 0 1 N N N 47.870 30.281 85.832 7.255 1.505 -0.105 O1 FG8 18 FG8 S S1 S 0 1 N N N 45.671 37.307 86.715 -0.232 0.909 0.175 S FG8 19 FG8 CL CL1 CL 0 0 N N N 42.353 37.605 92.019 -6.472 0.443 -0.146 CL FG8 20 FG8 H1 H1 H 0 1 N N N 45.383 32.803 84.301 4.300 -1.334 -0.085 H1 FG8 21 FG8 H2 H2 H 0 1 N N N 46.220 34.763 86.417 2.351 1.030 0.075 H2 FG8 22 FG8 H3 H3 H 0 1 N N N 43.817 33.893 83.691 3.123 -2.661 -0.085 H3 FG8 23 FG8 H4 H4 H 0 1 N N N 42.132 35.408 82.750 1.444 -4.451 -0.072 H4 FG8 24 FG8 H5 H5 H 0 1 N N N 41.954 37.714 83.560 -0.952 -3.907 0.044 H5 FG8 25 FG8 H6 H6 H 0 1 N N N 43.483 38.540 85.302 -1.692 -1.568 0.148 H6 FG8 26 FG8 H7 H7 H 0 1 N N N 46.019 30.619 84.941 6.575 -0.458 -0.149 H7 FG8 27 FG8 H8 H8 H 0 1 N N N 46.329 38.186 89.339 -2.032 0.733 -2.059 H8 FG8 28 FG8 H9 H9 H 0 1 N N N 45.023 38.357 91.425 -4.483 0.549 -2.180 H9 FG8 29 FG8 H10 H10 H 0 1 N N N 41.559 36.950 89.374 -4.707 0.623 2.081 H10 FG8 30 FG8 H11 H11 H 0 1 N N N 42.858 36.793 87.283 -2.257 0.807 2.212 H11 FG8 31 FG8 H12 H12 H 0 1 N N N 48.314 30.672 86.575 8.169 1.193 -0.154 H12 FG8 32 # 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 FG8 C5 C6 DOUB Y N 1 FG8 C5 C4 SING Y N 2 FG8 C6 C7 SING Y N 3 FG8 C4 C3 DOUB Y N 4 FG8 C7 C8 DOUB Y N 5 FG8 C3 C8 SING Y N 6 FG8 C3 C2 SING N N 7 FG8 C1 C2 DOUB N E 8 FG8 C1 C SING N N 9 FG8 C8 S SING N N 10 FG8 N O1 SING N N 11 FG8 N C SING N N 12 FG8 C O DOUB N N 13 FG8 S C9 SING N N 14 FG8 C9 C14 DOUB Y N 15 FG8 C9 C10 SING Y N 16 FG8 C14 C13 SING Y N 17 FG8 C10 C11 DOUB Y N 18 FG8 C13 C12 DOUB Y N 19 FG8 C12 C11 SING Y N 20 FG8 C12 CL SING N N 21 FG8 C1 H1 SING N N 22 FG8 C2 H2 SING N N 23 FG8 C4 H3 SING N N 24 FG8 C5 H4 SING N N 25 FG8 C6 H5 SING N N 26 FG8 C7 H6 SING N N 27 FG8 N H7 SING N N 28 FG8 C10 H8 SING N N 29 FG8 C11 H9 SING N N 30 FG8 C13 H10 SING N N 31 FG8 C14 H11 SING N N 32 FG8 O1 H12 SING N N 33 # 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 FG8 InChI InChI 1.03 "InChI=1S/C15H12ClNO2S/c16-12-6-8-13(9-7-12)20-14-4-2-1-3-11(14)5-10-15(18)17-19/h1-10,19H,(H,17,18)/b10-5+" FG8 InChIKey InChI 1.03 LOPNSVKBMZZEHH-BJMVGYQFSA-N FG8 SMILES_CANONICAL CACTVS 3.385 "ONC(=O)\C=C\c1ccccc1Sc2ccc(Cl)cc2" FG8 SMILES CACTVS 3.385 "ONC(=O)C=Cc1ccccc1Sc2ccc(Cl)cc2" FG8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)/C=C/C(=O)NO)Sc2ccc(cc2)Cl" FG8 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C=CC(=O)NO)Sc2ccc(cc2)Cl" # 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 FG8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E})-3-[2-(4-chlorophenyl)sulfanylphenyl]-~{N}-oxidanyl-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 FG8 "Create component" 2018-06-27 RCSB FG8 "Initial release" 2018-08-15 RCSB #