data_UVA # _chem_comp.id UVA _chem_comp.name "N-methyl-2-(methylsulfonyl)aniline" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 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 2020-06-02 _chem_comp.pdbx_modified_date 2020-06-12 _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 185.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UVA _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 5RJX _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 UVA C4 C1 C 0 1 Y N N -22.605 11.787 25.126 1.748 -2.244 0.052 C4 UVA 1 UVA C5 C2 C 0 1 Y N N -21.355 12.284 25.399 0.415 -1.879 0.005 C5 UVA 2 UVA C6 C3 C 0 1 Y N N -21.084 13.181 26.487 0.065 -0.543 -0.028 C6 UVA 3 UVA C7 C4 C 0 1 N N N -18.902 13.079 27.936 -1.924 0.783 1.480 C7 UVA 4 UVA N N1 N 0 1 N N N -22.013 14.409 28.380 0.701 1.785 -0.047 N UVA 5 UVA C C5 C 0 1 N N N -23.124 14.892 29.245 1.744 2.813 -0.032 C UVA 6 UVA O O1 O 0 1 N N N -18.791 13.284 25.468 -1.710 0.830 -1.179 O UVA 7 UVA C1 C6 C 0 1 Y N N -22.191 13.530 27.329 1.052 0.433 -0.014 C1 UVA 8 UVA C2 C7 C 0 1 Y N N -23.498 13.004 27.051 2.390 0.062 0.034 C2 UVA 9 UVA C3 C8 C 0 1 Y N N -23.695 12.185 25.983 2.734 -1.274 0.066 C3 UVA 10 UVA O1 O2 O 0 1 N N N -19.561 15.214 26.809 -2.335 -1.315 -0.116 O1 UVA 11 UVA S S1 S 0 1 N N N -19.552 13.790 26.578 -1.634 -0.079 -0.089 S UVA 12 UVA H1 H1 H 0 1 N N N -22.768 11.118 24.294 2.020 -3.289 0.082 H1 UVA 13 UVA H2 H2 H 0 1 N N N -20.534 11.985 24.764 -0.352 -2.639 -0.006 H2 UVA 14 UVA H3 H3 H 0 1 N N N -19.444 13.427 28.828 -1.267 1.650 1.545 H3 UVA 15 UVA H4 H4 H 0 1 N N N -18.992 11.986 27.856 -2.963 1.109 1.529 H4 UVA 16 UVA H5 H5 H 0 1 N N N -17.840 13.354 28.021 -1.717 0.107 2.310 H5 UVA 17 UVA H6 H6 H 0 1 N N N -21.359 13.970 28.996 -0.234 2.042 -0.080 H6 UVA 18 UVA H7 H7 H 0 1 N N N -22.725 15.580 30.005 2.336 2.717 0.878 H7 UVA 19 UVA H8 H8 H 0 1 N N N -23.867 15.419 28.628 2.391 2.688 -0.901 H8 UVA 20 UVA H9 H9 H 0 1 N N N -23.602 14.034 29.741 1.282 3.800 -0.062 H9 UVA 21 UVA H10 H10 H 0 1 N N N -24.328 13.260 27.693 3.161 0.819 0.045 H10 UVA 22 UVA H11 H11 H 0 1 N N N -24.691 11.824 25.772 3.774 -1.563 0.103 H11 UVA 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 UVA C4 C5 DOUB Y N 1 UVA C4 C3 SING Y N 2 UVA C5 C6 SING Y N 3 UVA O S DOUB N N 4 UVA C3 C2 DOUB Y N 5 UVA C6 S SING N N 6 UVA C6 C1 DOUB Y N 7 UVA S O1 DOUB N N 8 UVA S C7 SING N N 9 UVA C2 C1 SING Y N 10 UVA C1 N SING N N 11 UVA N C SING N N 12 UVA C4 H1 SING N N 13 UVA C5 H2 SING N N 14 UVA C7 H3 SING N N 15 UVA C7 H4 SING N N 16 UVA C7 H5 SING N N 17 UVA N H6 SING N N 18 UVA C H7 SING N N 19 UVA C H8 SING N N 20 UVA C H9 SING N N 21 UVA C2 H10 SING N N 22 UVA C3 H11 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 UVA SMILES ACDLabs 12.01 "c1cc(S(C)(=O)=O)c(NC)cc1" UVA InChI InChI 1.03 "InChI=1S/C8H11NO2S/c1-9-7-5-3-4-6-8(7)12(2,10)11/h3-6,9H,1-2H3" UVA InChIKey InChI 1.03 YLDKGNWSSXYUAH-UHFFFAOYSA-N UVA SMILES_CANONICAL CACTVS 3.385 "CNc1ccccc1[S](C)(=O)=O" UVA SMILES CACTVS 3.385 "CNc1ccccc1[S](C)(=O)=O" UVA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1ccccc1S(=O)(=O)C" UVA SMILES "OpenEye OEToolkits" 2.0.7 "CNc1ccccc1S(=O)(=O)C" # # 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 UVA "SYSTEMATIC NAME" ACDLabs 12.01 "N-methyl-2-(methylsulfonyl)aniline" UVA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-methyl-2-methylsulfonyl-aniline" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UVA "Create component" 2020-06-02 RCSB UVA "Initial release" 2020-06-17 RCSB ##