data_O0P # _chem_comp.id O0P _chem_comp.name "N-[(3-fluorophenyl)methyl]-N-methylsulfuric diamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 F N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-04 _chem_comp.pdbx_modified_date 2019-08-16 _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 218.249 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O0P _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 5QSC _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 O0P N1 N1 N 0 1 N N N -17.414 -27.760 4.857 -1.794 -1.098 -1.359 N1 O0P 1 O0P C4 C1 C 0 1 Y N N -16.935 -30.182 -0.909 2.222 -1.906 -0.084 C4 O0P 2 O0P C5 C2 C 0 1 Y N N -16.263 -29.032 -0.961 3.266 -1.064 -0.417 C5 O0P 3 O0P C6 C3 C 0 1 Y N N -16.349 -28.219 0.080 3.165 0.294 -0.170 C6 O0P 4 O0P C7 C4 C 0 1 Y N N -17.072 -28.483 1.184 2.017 0.808 0.410 C7 O0P 5 O0P N N2 N 0 1 N N N -18.975 -29.200 3.677 -1.229 0.891 0.325 N O0P 6 O0P C C5 C 0 1 N N N -20.141 -28.323 3.540 -1.138 2.202 -0.321 C O0P 7 O0P O O1 O 0 1 N N N -17.491 -30.195 5.179 -3.457 0.601 -0.698 O O0P 8 O0P C1 C6 C 0 1 N N N -18.558 -30.092 2.551 -0.275 0.522 1.374 C1 O0P 9 O0P C2 C7 C 0 1 Y N N -17.768 -29.627 1.269 0.974 -0.036 0.742 C2 O0P 10 O0P C3 C8 C 0 1 Y N N -17.698 -30.481 0.187 1.077 -1.392 0.495 C3 O0P 11 O0P F F1 F 0 1 N N N -15.684 -27.130 0.025 4.185 1.118 -0.495 F O0P 12 O0P O1 O2 O 0 1 N N N -19.133 -28.748 5.937 -2.606 -1.053 0.971 O1 O0P 13 O0P S S1 S 0 1 N N N -18.250 -29.096 5.033 -2.412 -0.176 -0.130 S O0P 14 O0P H1 H1 H 0 1 N N N -16.890 -27.582 5.690 -0.887 -0.947 -1.670 H1 O0P 15 O0P H2 H2 H 0 1 N N N -16.788 -27.858 4.084 -2.336 -1.792 -1.764 H2 O0P 16 O0P H3 H3 H 0 1 N N N -16.877 -30.878 -1.732 2.299 -2.965 -0.281 H3 O0P 17 O0P H4 H4 H 0 1 N N N -15.668 -28.772 -1.824 4.161 -1.466 -0.869 H4 O0P 18 O0P H5 H5 H 0 1 N N N -17.092 -27.776 2.000 1.938 1.867 0.604 H5 O0P 19 O0P H6 H6 H 0 1 N N N -20.282 -27.752 4.469 -1.745 2.921 0.230 H6 O0P 20 O0P H7 H7 H 0 1 N N N -19.980 -27.628 2.703 -0.100 2.533 -0.328 H7 O0P 21 O0P H8 H8 H 0 1 N N N -21.036 -28.931 3.345 -1.503 2.129 -1.345 H8 O0P 22 O0P H9 H9 H 0 1 N N N -19.489 -30.541 2.174 -0.022 1.405 1.961 H9 O0P 23 O0P H10 H10 H 0 1 N N N -17.934 -30.872 3.012 -0.721 -0.230 2.023 H10 O0P 24 O0P H11 H11 H 0 1 N N N -18.257 -31.405 0.206 0.259 -2.050 0.751 H11 O0P 25 # # 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 O0P C5 C4 DOUB Y N 1 O0P C5 C6 SING Y N 2 O0P C4 C3 SING Y N 3 O0P F C6 SING N N 4 O0P C6 C7 DOUB Y N 5 O0P C3 C2 DOUB Y N 6 O0P C7 C2 SING Y N 7 O0P C2 C1 SING N N 8 O0P C1 N SING N N 9 O0P C N SING N N 10 O0P N S SING N N 11 O0P N1 S SING N N 12 O0P S O DOUB N N 13 O0P S O1 DOUB N N 14 O0P N1 H1 SING N N 15 O0P N1 H2 SING N N 16 O0P C4 H3 SING N N 17 O0P C5 H4 SING N N 18 O0P C7 H5 SING N N 19 O0P C H6 SING N N 20 O0P C H7 SING N N 21 O0P C H8 SING N N 22 O0P C1 H9 SING N N 23 O0P C1 H10 SING N N 24 O0P C3 H11 SING N N 25 # # 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 O0P SMILES ACDLabs 12.01 "NS(N(C)Cc1cc(ccc1)F)(=O)=O" O0P InChI InChI 1.03 "InChI=1S/C8H11FN2O2S/c1-11(14(10,12)13)6-7-3-2-4-8(9)5-7/h2-5H,6H2,1H3,(H2,10,12,13)" O0P InChIKey InChI 1.03 MTNUKOMLMCLFRR-UHFFFAOYSA-N O0P SMILES_CANONICAL CACTVS 3.385 "CN(Cc1cccc(F)c1)[S](N)(=O)=O" O0P SMILES CACTVS 3.385 "CN(Cc1cccc(F)c1)[S](N)(=O)=O" O0P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(Cc1cccc(c1)F)S(=O)(=O)N" O0P SMILES "OpenEye OEToolkits" 2.0.6 "CN(Cc1cccc(c1)F)S(=O)(=O)N" # # 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 O0P "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(3-fluorophenyl)methyl]-N-methylsulfuric diamide" O0P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-fluoranyl-3-[[methyl(sulfamoyl)amino]methyl]benzene" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O0P "Create component" 2019-06-04 RCSB O0P "Initial release" 2019-08-21 RCSB ##