data_4G9 # _chem_comp.id 4G9 _chem_comp.name "2-chloro-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 Cl2 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-17 _chem_comp.pdbx_modified_date 2016-10-07 _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 311.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4G9 _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 4YQM _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 4G9 CL2 CL1 CL 0 0 N N N 8.308 -22.206 24.909 -2.587 -2.197 -0.059 CL2 4G9 1 4G9 C10 C1 C 0 1 Y N N 8.396 -21.027 26.174 -1.112 -1.293 0.083 C10 4G9 2 4G9 C3 C2 C 0 1 Y N N 7.303 -20.218 26.508 -1.107 0.066 -0.178 C3 4G9 3 4G9 S S1 S 0 1 N N N 5.745 -20.354 25.667 -2.597 0.876 -0.655 S 4G9 4 4G9 O1 O1 O 0 1 N N N 5.949 -20.985 24.402 -2.264 2.244 -0.852 O1 4G9 5 4G9 O2 O2 O 0 1 N N N 5.065 -19.098 25.729 -3.189 0.067 -1.662 O2 4G9 6 4G9 N1 N1 N 0 1 N N N 4.913 -21.395 26.595 -3.620 0.827 0.646 N1 4G9 7 4G9 C2 C3 C 0 1 N N N 5.358 -22.793 26.596 -3.504 1.830 1.707 C2 4G9 8 4G9 C1 C4 C 0 1 N N N 4.492 -20.923 27.920 -4.640 -0.221 0.737 C1 4G9 9 4G9 C9 C5 C 0 1 Y N N 9.589 -20.916 26.871 0.056 -1.932 0.463 C9 4G9 10 4G9 C8 C6 C 0 1 Y N N 9.712 -20.001 27.901 1.230 -1.215 0.577 C8 4G9 11 4G9 C5 C7 C 0 1 Y N N 8.643 -19.187 28.243 1.240 0.148 0.311 C5 4G9 12 4G9 C4 C8 C 0 1 Y N N 7.443 -19.308 27.549 0.066 0.787 -0.064 C4 4G9 13 4G9 N2 N2 N 0 1 N N N 8.826 -18.193 29.232 2.429 0.877 0.427 N2 4G9 14 4G9 C6 C9 C 0 1 N N N 7.916 -17.736 30.117 3.606 0.302 0.109 C6 4G9 15 4G9 O3 O3 O 0 1 N N N 6.903 -18.352 30.440 3.626 -0.815 -0.364 O3 4G9 16 4G9 C7 C10 C 0 1 N N N 8.195 -16.350 30.661 4.895 1.046 0.340 C7 4G9 17 4G9 H4 H1 H 0 1 N N N 4.711 -23.384 27.262 -3.753 2.813 1.306 H4 4G9 18 4G9 H5 H2 H 0 1 N N N 5.299 -23.197 25.575 -4.192 1.584 2.517 H5 4G9 19 4G9 H6 H3 H 0 1 N N N 6.397 -22.847 26.952 -2.483 1.841 2.089 H6 4G9 20 4G9 H1 H4 H 0 1 N N N 3.942 -21.723 28.437 -4.228 -1.085 1.259 H1 4G9 21 4G9 H3 H5 H 0 1 N N N 5.379 -20.647 28.510 -5.502 0.158 1.285 H3 4G9 22 4G9 H2 H6 H 0 1 N N N 3.840 -20.045 27.806 -4.948 -0.515 -0.266 H2 4G9 23 4G9 H12 H7 H 0 1 N N N 10.426 -21.546 26.609 0.048 -2.992 0.670 H12 4G9 24 4G9 H11 H8 H 0 1 N N N 10.644 -19.920 28.441 2.141 -1.714 0.874 H11 4G9 25 4G9 H7 H9 H 0 1 N N N 6.606 -18.684 27.824 0.069 1.848 -0.268 H7 4G9 26 4G9 H8 H10 H 0 1 N N N 9.736 -17.781 29.281 2.406 1.796 0.735 H8 4G9 27 4G9 H9 H11 H 0 1 N N N 7.309 -16.184 31.291 4.890 1.971 -0.237 H9 4G9 28 4G9 H10 H12 H 0 1 N N N 9.069 -16.543 31.301 4.994 1.280 1.400 H10 4G9 29 4G9 CL1 CL2 CL 0 0 N Y N 8.542 -14.661 30.086 6.283 0.021 -0.181 CL1 4G9 30 # 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 4G9 O1 S DOUB N N 1 4G9 CL2 C10 SING N N 2 4G9 S O2 DOUB N N 3 4G9 S C3 SING N N 4 4G9 S N1 SING N N 5 4G9 C10 C3 DOUB Y N 6 4G9 C10 C9 SING Y N 7 4G9 C3 C4 SING Y N 8 4G9 N1 C2 SING N N 9 4G9 N1 C1 SING N N 10 4G9 C9 C8 DOUB Y N 11 4G9 C4 C5 DOUB Y N 12 4G9 C8 C5 SING Y N 13 4G9 C5 N2 SING N N 14 4G9 N2 C6 SING N N 15 4G9 C6 O3 DOUB N N 16 4G9 C6 C7 SING N N 17 4G9 C2 H4 SING N N 18 4G9 C2 H5 SING N N 19 4G9 C2 H6 SING N N 20 4G9 C1 H1 SING N N 21 4G9 C1 H3 SING N N 22 4G9 C1 H2 SING N N 23 4G9 C9 H12 SING N N 24 4G9 C8 H11 SING N N 25 4G9 C4 H7 SING N N 26 4G9 N2 H8 SING N N 27 4G9 C7 H9 SING N N 28 4G9 C7 H10 SING N N 29 4G9 C7 CL1 SING N N 30 # 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 4G9 SMILES ACDLabs 12.01 "Clc1c(cc(cc1)NC(=O)CCl)S(=O)(N(C)C)=O" 4G9 InChI InChI 1.03 "InChI=1S/C10H12Cl2N2O3S/c1-14(2)18(16,17)9-5-7(3-4-8(9)12)13-10(15)6-11/h3-5H,6H2,1-2H3,(H,13,15)" 4G9 InChIKey InChI 1.03 YEHYODCKTNLFQU-UHFFFAOYSA-N 4G9 SMILES_CANONICAL CACTVS 3.385 "CN(C)[S](=O)(=O)c1cc(NC(=O)CCl)ccc1Cl" 4G9 SMILES CACTVS 3.385 "CN(C)[S](=O)(=O)c1cc(NC(=O)CCl)ccc1Cl" 4G9 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(C)S(=O)(=O)c1cc(ccc1Cl)NC(=O)CCl" 4G9 SMILES "OpenEye OEToolkits" 1.9.2 "CN(C)S(=O)(=O)c1cc(ccc1Cl)NC(=O)CCl" # 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 4G9 "SYSTEMATIC NAME" ACDLabs 12.01 "2-chloro-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]acetamide" 4G9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-chloranyl-N-[4-chloranyl-3-(dimethylsulfamoyl)phenyl]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 4G9 "Create component" 2015-03-17 RCSB 4G9 "Modify leaving atom flag" 2016-08-25 RCSB 4G9 "Initial release" 2016-10-12 RCSB #