data_6RO # _chem_comp.id 6RO _chem_comp.name "~{N}-(4-chlorophenyl)methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 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 2016-06-07 _chem_comp.pdbx_modified_date 2016-07-22 _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 205.662 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6RO _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 5KCO _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 6RO C4 C1 C 0 1 Y N N 12.757 58.331 4.359 -2.548 -0.001 -0.040 C4 6RO 1 6RO C5 C2 C 0 1 Y N N 14.116 58.351 4.155 -1.818 1.170 -0.142 C5 6RO 2 6RO C6 C3 C 0 1 Y N N 14.955 58.621 5.234 -0.475 1.122 -0.460 C6 6RO 3 6RO CL CL1 CL 0 0 N N N 11.692 58.007 3.012 -4.238 0.063 0.353 CL 6RO 4 6RO C3 C4 C 0 1 Y N N 12.209 58.557 5.600 -1.935 -1.223 -0.255 C3 6RO 5 6RO C2 C5 C 0 1 Y N N 13.045 58.824 6.678 -0.592 -1.276 -0.573 C2 6RO 6 6RO C1 C6 C 0 1 Y N N 14.420 58.858 6.500 0.143 -0.103 -0.677 C1 6RO 7 6RO N N1 N 0 1 N N N 15.284 59.080 7.633 1.502 -0.154 -0.999 N 6RO 8 6RO S S1 S 0 1 N N N 15.170 60.362 8.632 2.641 0.102 0.175 S 6RO 9 6RO O O1 O 0 1 N N N 16.192 60.175 9.618 3.882 -0.018 -0.509 O 6RO 10 6RO O1 O2 O 0 1 N N N 13.802 60.412 9.037 2.253 1.328 0.779 O1 6RO 11 6RO C C7 C 0 1 N N N 15.559 61.781 7.682 2.417 -1.277 1.332 C 6RO 12 6RO H1 H1 H 0 1 N N N 14.527 58.161 3.174 -2.299 2.122 0.027 H1 6RO 13 6RO H2 H2 H 0 1 N N N 16.025 58.647 5.089 0.095 2.036 -0.540 H2 6RO 14 6RO H3 H3 H 0 1 N N N 11.138 58.527 5.736 -2.507 -2.135 -0.175 H3 6RO 15 6RO H4 H4 H 0 1 N N N 12.623 59.005 7.656 -0.114 -2.230 -0.741 H4 6RO 16 6RO H5 H5 H 0 1 N N N 15.180 58.273 8.215 1.777 -0.339 -1.911 H5 6RO 17 6RO H6 H6 H 0 1 N N N 15.495 62.677 8.317 2.661 -2.214 0.832 H6 6RO 18 6RO H7 H7 H 0 1 N N N 16.580 61.687 7.283 3.074 -1.141 2.191 H7 6RO 19 6RO H8 H8 H 0 1 N N N 14.847 61.871 6.849 1.380 -1.304 1.668 H8 6RO 20 # 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 6RO CL C4 SING N N 1 6RO C5 C4 DOUB Y N 2 6RO C5 C6 SING Y N 3 6RO C4 C3 SING Y N 4 6RO C6 C1 DOUB Y N 5 6RO C3 C2 DOUB Y N 6 6RO C1 C2 SING Y N 7 6RO C1 N SING N N 8 6RO N S SING N N 9 6RO C S SING N N 10 6RO S O1 DOUB N N 11 6RO S O DOUB N N 12 6RO C5 H1 SING N N 13 6RO C6 H2 SING N N 14 6RO C3 H3 SING N N 15 6RO C2 H4 SING N N 16 6RO N H5 SING N N 17 6RO C H6 SING N N 18 6RO C H7 SING N N 19 6RO C H8 SING N N 20 # 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 6RO InChI InChI 1.03 "InChI=1S/C7H8ClNO2S/c1-12(10,11)9-7-4-2-6(8)3-5-7/h2-5,9H,1H3" 6RO InChIKey InChI 1.03 TZBQEYJPVLKASB-UHFFFAOYSA-N 6RO SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)Nc1ccc(Cl)cc1" 6RO SMILES CACTVS 3.385 "C[S](=O)(=O)Nc1ccc(Cl)cc1" 6RO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CS(=O)(=O)Nc1ccc(cc1)Cl" 6RO SMILES "OpenEye OEToolkits" 2.0.5 "CS(=O)(=O)Nc1ccc(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 6RO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-(4-chlorophenyl)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 6RO "Create component" 2016-06-07 RCSB 6RO "Initial release" 2016-07-27 RCSB #