data_FGE # _chem_comp.id FGE _chem_comp.name "~{N}-[4-methyl-5-(1-oxidanylidene-7-sulfamoyl-isoindol-5-yl)-1,3-thiazol-2-yl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 N4 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-28 _chem_comp.pdbx_modified_date 2019-02-01 _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 364.399 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FGE _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 6GY0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 FGE C1 C1 C 0 1 Y N N 9.715 -45.655 -25.094 -0.555 -1.764 -0.336 C1 FGE 1 FGE C2 C2 C 0 1 Y N N 8.802 -46.908 -23.269 -0.860 0.601 0.128 C2 FGE 2 FGE C3 C3 C 0 1 Y N N 8.635 -46.276 -24.484 -0.014 -0.487 -0.089 C3 FGE 3 FGE C7 C4 C 0 1 Y N N 7.348 -46.284 -25.136 1.446 -0.300 -0.059 C7 FGE 4 FGE C8 C5 C 0 1 Y N N 6.825 -45.445 -26.096 2.335 -1.073 0.609 C8 FGE 5 FGE C9 C6 C 0 1 Y N N 5.105 -46.815 -25.965 3.814 0.342 -0.273 C9 FGE 6 FGE C10 C7 C 0 1 N N N 12.510 -46.167 -22.897 -4.148 -1.359 -0.238 C10 FGE 7 FGE C11 C8 C 0 1 N N N 3.124 -48.218 -25.567 6.164 0.303 0.014 C11 FGE 8 FGE C12 C9 C 0 1 N N N 12.221 -45.087 -24.969 -2.824 -3.076 -0.582 C12 FGE 9 FGE C13 C10 C 0 1 N N N 7.451 -44.272 -26.699 1.924 -2.261 1.440 C13 FGE 10 FGE C14 C11 C 0 1 N N N 1.747 -48.473 -26.100 7.528 0.880 -0.262 C14 FGE 11 FGE N18 N1 N 0 1 N N N 3.834 -47.300 -26.291 5.069 0.873 -0.527 N18 FGE 12 FGE C4 C12 C 0 1 Y N N 11.112 -46.308 -23.293 -2.773 -0.818 -0.140 C4 FGE 13 FGE C5 C13 C 0 1 Y N N 10.950 -45.679 -24.490 -1.925 -1.929 -0.362 C5 FGE 14 FGE C6 C14 C 0 1 Y N N 10.045 -46.916 -22.670 -2.235 0.433 0.102 C6 FGE 15 FGE N15 N2 N 0 1 Y N N 5.574 -45.744 -26.551 3.585 -0.699 0.471 N15 FGE 16 FGE N16 N3 N 0 1 N N N 13.128 -45.539 -23.947 -4.062 -2.676 -0.497 N16 FGE 17 FGE N17 N4 N 0 1 N N N 8.520 -48.023 -20.938 -4.133 2.075 -1.028 N17 FGE 18 FGE O19 O1 O 0 1 N N N 12.991 -46.504 -21.829 -5.176 -0.723 -0.108 O19 FGE 19 FGE O20 O2 O 0 1 N N N 3.533 -48.801 -24.580 6.051 -0.674 0.723 O20 FGE 20 FGE O21 O3 O 0 1 N N N 10.927 -48.949 -21.421 -4.254 1.395 1.342 O21 FGE 21 FGE O22 O4 O 0 1 N N N 10.649 -46.757 -20.165 -2.452 2.939 0.559 O22 FGE 22 FGE S23 S1 S 0 1 Y N N 6.189 -47.508 -24.808 2.347 0.963 -0.893 S23 FGE 23 FGE S24 S2 S 0 1 N N N 10.190 -47.739 -21.125 -3.297 1.812 0.377 S24 FGE 24 FGE H1 H1 H 0 1 N N N 9.586 -45.153 -26.042 0.097 -2.607 -0.509 H1 FGE 25 FGE H2 H2 H 0 1 N N N 7.965 -47.394 -22.790 -0.441 1.578 0.317 H2 FGE 26 FGE H3 H3 H 0 1 N N N 12.414 -44.483 -25.843 -2.508 -4.089 -0.782 H3 FGE 27 FGE H4 H4 H 0 1 N N N 6.767 -43.830 -27.439 1.825 -3.137 0.799 H4 FGE 28 FGE H5 H5 H 0 1 N N N 7.672 -43.531 -25.916 2.681 -2.452 2.201 H5 FGE 29 FGE H6 H6 H 0 1 N N N 8.386 -44.570 -27.196 0.968 -2.054 1.922 H6 FGE 30 FGE H7 H7 H 0 1 N N N 1.243 -49.221 -25.471 7.948 0.411 -1.152 H7 FGE 31 FGE H8 H8 H 0 1 N N N 1.170 -47.536 -26.089 7.442 1.955 -0.423 H8 FGE 32 FGE H9 H9 H 0 1 N N N 1.817 -48.848 -27.132 8.181 0.692 0.590 H9 FGE 33 FGE H10 H10 H 0 1 N N N 3.409 -46.946 -27.124 5.159 1.655 -1.094 H10 FGE 34 FGE H11 H11 H 0 1 N N N 8.358 -48.507 -20.078 -3.979 1.505 -1.798 H11 FGE 35 FGE H12 H12 H 0 1 N N N 8.033 -47.150 -20.925 -4.777 2.799 -1.081 H12 FGE 36 # 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 FGE C13 C8 SING N N 1 FGE N15 C8 SING Y N 2 FGE N15 C9 DOUB Y N 3 FGE N18 C9 SING N N 4 FGE N18 C11 SING N N 5 FGE C14 C11 SING N N 6 FGE C8 C7 DOUB Y N 7 FGE C9 S23 SING Y N 8 FGE C11 O20 DOUB N N 9 FGE C7 S23 SING Y N 10 FGE C7 C3 SING N N 11 FGE C1 C5 DOUB Y N 12 FGE C1 C3 SING Y N 13 FGE C12 C5 SING N N 14 FGE C12 N16 DOUB N N 15 FGE C5 C4 SING Y N 16 FGE C3 C2 DOUB Y N 17 FGE N16 C10 SING N N 18 FGE C4 C10 SING N N 19 FGE C4 C6 DOUB Y N 20 FGE C2 C6 SING Y N 21 FGE C10 O19 DOUB N N 22 FGE C6 S24 SING N N 23 FGE O21 S24 DOUB N N 24 FGE S24 N17 SING N N 25 FGE S24 O22 DOUB N N 26 FGE C1 H1 SING N N 27 FGE C2 H2 SING N N 28 FGE C12 H3 SING N N 29 FGE C13 H4 SING N N 30 FGE C13 H5 SING N N 31 FGE C13 H6 SING N N 32 FGE C14 H7 SING N N 33 FGE C14 H8 SING N N 34 FGE C14 H9 SING N N 35 FGE N18 H10 SING N N 36 FGE N17 H11 SING N N 37 FGE N17 H12 SING N N 38 # 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 FGE InChI InChI 1.03 "InChI=1S/C14H12N4O4S2/c1-6-12(23-14(17-6)18-7(2)19)8-3-9-5-16-13(20)11(9)10(4-8)24(15,21)22/h3-5H,1-2H3,(H2,15,21,22)(H,17,18,19)" FGE InChIKey InChI 1.03 LTKQWKJDTSYBED-UHFFFAOYSA-N FGE SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1sc(c(C)n1)c2cc3C=NC(=O)c3c(c2)[S](N)(=O)=O" FGE SMILES CACTVS 3.385 "CC(=O)Nc1sc(c(C)n1)c2cc3C=NC(=O)c3c(c2)[S](N)(=O)=O" FGE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(sc(n1)NC(=O)C)c2cc3c(c(c2)S(=O)(=O)N)C(=O)N=C3" FGE SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(sc(n1)NC(=O)C)c2cc3c(c(c2)S(=O)(=O)N)C(=O)N=C3" # 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 FGE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-methyl-5-(1-oxidanylidene-7-sulfamoyl-isoindol-5-yl)-1,3-thiazol-2-yl]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 FGE "Create component" 2018-06-28 EBI FGE "Initial release" 2019-02-06 RCSB #