data_56F # _chem_comp.id 56F _chem_comp.name "1-(4-chlorophenyl)-N-methylmethanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 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 2015-08-04 _chem_comp.pdbx_modified_date 2016-07-29 _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 219.688 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 56F _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 5CVP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 56F N2 N1 N 0 1 N N N 6.080 -14.604 -0.540 3.807 0.218 0.156 N2 56F 1 56F C6 C1 C 0 1 Y N N 5.860 -14.136 -5.154 -0.831 -1.258 0.261 C6 56F 2 56F C7 C2 C 0 1 Y N N 5.198 -13.130 -5.857 -2.174 -1.239 -0.067 C7 56F 3 56F C9 C3 C 0 1 Y N N 3.650 -12.874 -3.954 -2.283 1.081 0.524 C9 56F 4 56F C10 C4 C 0 1 Y N N 4.305 -13.871 -3.245 -0.939 1.061 0.846 C10 56F 5 56F CL CL1 CL 0 0 N N N 3.280 -11.131 -6.079 -4.587 -0.043 -0.348 CL 56F 6 56F C8 C5 C 0 1 Y N N 4.108 -12.501 -5.240 -2.901 -0.069 0.064 C8 56F 7 56F C5 C6 C 0 1 Y N N 5.414 -14.493 -3.857 -0.215 -0.110 0.720 C5 56F 8 56F C4 C7 C 0 1 N N N 6.159 -15.578 -3.098 1.248 -0.134 1.083 C4 56F 9 56F S3 S1 S 0 1 N N N 7.062 -14.857 -1.836 2.241 0.280 -0.377 S3 56F 10 56F OS1 O1 O 0 1 N N N 7.700 -13.625 -2.276 2.048 1.640 -0.742 OS1 56F 11 56F OS2 O2 O 0 1 N N N 8.200 -15.724 -1.639 2.159 -0.756 -1.346 OS2 56F 12 56F C1 C8 C 0 1 N N N 5.732 -15.659 0.386 4.379 -1.055 0.602 C1 56F 13 56F H1 H1 H 0 1 N N N 6.517 -13.889 0.005 4.347 1.024 0.170 H1 56F 14 56F H2 H2 H 0 1 N N N 6.707 -14.640 -5.595 -0.265 -2.173 0.162 H2 56F 15 56F H3 H3 H 0 1 N N N 5.516 -12.844 -6.849 -2.656 -2.136 -0.426 H3 56F 16 56F H4 H4 H 0 1 N N N 2.790 -12.382 -3.524 -2.849 1.995 0.622 H4 56F 17 56F H5 H5 H 0 1 N N N 3.977 -14.161 -2.258 -0.454 1.961 1.196 H5 56F 18 56F H6 H6 H 0 1 N N N 5.438 -16.292 -2.674 1.438 0.595 1.871 H6 56F 19 56F H7 H7 H 0 1 N N N 6.839 -16.106 -3.783 1.518 -1.129 1.436 H7 56F 20 56F H8 H8 H 0 1 N N N 5.069 -15.258 1.167 5.413 -0.900 0.910 H8 56F 21 56F H9 H9 H 0 1 N N N 5.215 -16.466 -0.155 3.802 -1.437 1.444 H9 56F 22 56F H10 H10 H 0 1 N N N 6.647 -16.056 0.850 4.347 -1.774 -0.216 H10 56F 23 # 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 56F CL C8 SING N N 1 56F C7 C8 DOUB Y N 2 56F C7 C6 SING Y N 3 56F C8 C9 SING Y N 4 56F C6 C5 DOUB Y N 5 56F C9 C10 DOUB Y N 6 56F C5 C10 SING Y N 7 56F C5 C4 SING N N 8 56F C4 S3 SING N N 9 56F OS1 S3 DOUB N N 10 56F S3 OS2 DOUB N N 11 56F S3 N2 SING N N 12 56F N2 C1 SING N N 13 56F N2 H1 SING N N 14 56F C6 H2 SING N N 15 56F C7 H3 SING N N 16 56F C9 H4 SING N N 17 56F C10 H5 SING N N 18 56F C4 H6 SING N N 19 56F C4 H7 SING N N 20 56F C1 H8 SING N N 21 56F C1 H9 SING N N 22 56F C1 H10 SING N N 23 # 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 56F SMILES ACDLabs 12.01 "N(C)S(Cc1ccc(cc1)Cl)(=O)=O" 56F InChI InChI 1.03 "InChI=1S/C8H10ClNO2S/c1-10-13(11,12)6-7-2-4-8(9)5-3-7/h2-5,10H,6H2,1H3" 56F InChIKey InChI 1.03 YPYACBWYLBGTPU-UHFFFAOYSA-N 56F SMILES_CANONICAL CACTVS 3.385 "CN[S](=O)(=O)Cc1ccc(Cl)cc1" 56F SMILES CACTVS 3.385 "CN[S](=O)(=O)Cc1ccc(Cl)cc1" 56F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CNS(=O)(=O)Cc1ccc(cc1)Cl" 56F SMILES "OpenEye OEToolkits" 1.9.2 "CNS(=O)(=O)Cc1ccc(cc1)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 56F "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-chlorophenyl)-N-methylmethanesulfonamide" 56F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-(4-chlorophenyl)-N-methyl-methanesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 56F "Create component" 2015-08-04 PDBJ 56F "Initial release" 2016-08-03 RCSB #