data_JFM # _chem_comp.id JFM _chem_comp.name "N-(2-phenylethyl)methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H13 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 2018-09-10 _chem_comp.pdbx_modified_date 2018-10-05 _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 199.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JFM _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 5QDI _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 JFM C10 C1 C 0 1 Y N N -27.285 20.821 11.661 4.069 1.179 0.284 C10 JFM 1 JFM C13 C2 C 0 1 Y N N -25.409 18.810 11.788 2.731 -1.201 -0.150 C13 JFM 2 JFM C01 C3 C 0 1 N N N -20.373 21.907 10.258 -3.024 1.340 1.247 C01 JFM 3 JFM S02 S1 S 0 1 N N N -21.440 22.393 9.098 -2.960 -0.097 0.141 S02 JFM 4 JFM O03 O1 O 0 1 N N N -22.134 23.457 9.583 -2.685 -1.281 0.878 O03 JFM 5 JFM O04 O2 O 0 1 N N N -20.768 22.554 7.914 -4.024 -0.050 -0.799 O04 JFM 6 JFM N05 N1 N 0 1 N N N -22.375 21.113 8.879 -1.598 0.143 -0.769 N05 JFM 7 JFM C06 C4 C 0 1 N N N -23.040 20.326 10.005 -0.280 0.136 -0.131 C06 JFM 8 JFM C07 C5 C 0 1 N N N -24.382 19.533 9.599 0.805 0.003 -1.203 C07 JFM 9 JFM C08 C6 C 0 1 Y N N -25.422 19.636 10.704 2.161 -0.005 -0.546 C08 JFM 10 JFM C09 C7 C 0 1 Y N N -26.359 20.634 10.653 2.828 1.186 -0.324 C09 JFM 11 JFM C11 C8 C 0 1 Y N N -27.271 19.982 12.759 4.644 -0.018 0.669 C11 JFM 12 JFM C12 C9 C 0 1 Y N N -26.335 18.973 12.811 3.975 -1.207 0.451 C12 JFM 13 JFM H101 H1 H 0 0 N N N -28.013 21.616 11.592 4.592 2.109 0.454 H101 JFM 14 JFM H131 H2 H 0 0 N N N -24.673 18.022 11.852 2.208 -2.130 -0.320 H131 JFM 15 JFM H011 H3 H 0 0 N N N -20.903 21.775 11.213 -2.124 1.366 1.861 H011 JFM 16 JFM H012 H4 H 0 0 N N N -19.915 20.953 9.958 -3.087 2.252 0.654 H012 JFM 17 JFM H013 H5 H 0 0 N N N -19.589 22.669 10.377 -3.901 1.264 1.891 H013 JFM 18 JFM H051 H6 H 0 0 N N N -23.122 21.423 8.290 -1.674 0.289 -1.725 H051 JFM 19 JFM H061 H7 H 0 0 N N N -22.313 19.591 10.380 -0.136 1.067 0.417 H061 JFM 20 JFM H062 H8 H 0 0 N N N -23.294 21.033 10.808 -0.214 -0.706 0.558 H062 JFM 21 JFM H071 H9 H 0 0 N N N -24.792 19.967 8.675 0.661 -0.928 -1.751 H071 JFM 22 JFM H072 H10 H 0 0 N N N -24.138 18.474 9.430 0.739 0.845 -1.892 H072 JFM 23 JFM H091 H11 H 0 0 N N N -26.374 21.295 9.799 2.378 2.121 -0.624 H091 JFM 24 JFM H111 H12 H 0 0 N N N -27.981 20.115 13.562 5.617 -0.023 1.139 H111 JFM 25 JFM H121 H13 H 0 0 N N N -26.321 18.301 13.656 4.420 -2.141 0.761 H121 JFM 26 # 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 JFM O04 S02 DOUB N N 1 JFM N05 S02 SING N N 2 JFM N05 C06 SING N N 3 JFM S02 O03 DOUB N N 4 JFM S02 C01 SING N N 5 JFM C07 C06 SING N N 6 JFM C07 C08 SING N N 7 JFM C09 C08 DOUB Y N 8 JFM C09 C10 SING Y N 9 JFM C08 C13 SING Y N 10 JFM C10 C11 DOUB Y N 11 JFM C13 C12 DOUB Y N 12 JFM C11 C12 SING Y N 13 JFM C10 H101 SING N N 14 JFM C13 H131 SING N N 15 JFM C01 H011 SING N N 16 JFM C01 H012 SING N N 17 JFM C01 H013 SING N N 18 JFM N05 H051 SING N N 19 JFM C06 H061 SING N N 20 JFM C06 H062 SING N N 21 JFM C07 H071 SING N N 22 JFM C07 H072 SING N N 23 JFM C09 H091 SING N N 24 JFM C11 H111 SING N N 25 JFM C12 H121 SING N N 26 # 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 JFM SMILES ACDLabs 12.01 "c1cccc(CCNS(C)(=O)=O)c1" JFM InChI InChI 1.03 "InChI=1S/C9H13NO2S/c1-13(11,12)10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3" JFM InChIKey InChI 1.03 JGDDFCYMSLNOGJ-UHFFFAOYSA-N JFM SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)NCCc1ccccc1" JFM SMILES CACTVS 3.385 "C[S](=O)(=O)NCCc1ccccc1" JFM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)NCCc1ccccc1" JFM SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)NCCc1ccccc1" # 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 JFM "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-phenylethyl)methanesulfonamide" JFM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(2-phenylethyl)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 JFM "Create component" 2018-09-10 RCSB JFM "Initial release" 2018-10-10 RCSB #