data_RY4 # _chem_comp.id RY4 _chem_comp.name "N-[4-(aminomethyl)phenyl]methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H12 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-28 _chem_comp.pdbx_modified_date 2020-06-26 _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 200.258 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RY4 _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 5R50 _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 RY4 N1 N1 N 0 1 N N N 7.315 17.948 4.976 -1.429 -0.908 -0.473 N1 RY4 1 RY4 C4 C1 C 0 1 Y N N 6.542 19.114 8.355 1.770 0.879 -0.755 C4 RY4 2 RY4 C5 C2 C 0 1 Y N N 5.419 19.896 8.180 2.651 -0.090 -0.310 C5 RY4 3 RY4 C6 C3 C 0 1 Y N N 4.909 20.038 6.898 2.180 -1.330 0.080 C6 RY4 4 RY4 C7 C4 C 0 1 Y N N 5.517 19.414 5.822 0.827 -1.605 0.028 C7 RY4 5 RY4 C8 C5 C 0 1 N N N 4.788 20.550 9.385 4.128 0.205 -0.252 C8 RY4 6 RY4 C1 C6 C 0 1 N N N 7.336 15.695 3.463 -2.096 0.381 1.856 C1 RY4 7 RY4 C2 C7 C 0 1 Y N N 6.647 18.637 6.019 -0.060 -0.633 -0.418 C2 RY4 8 RY4 C3 C8 C 0 1 Y N N 7.156 18.488 7.289 0.416 0.613 -0.804 C3 RY4 9 RY4 N2 N2 N 0 1 N N N 3.378 20.849 9.199 4.463 0.765 1.064 N2 RY4 10 RY4 O1 O1 O 0 1 N N N 9.215 16.391 5.093 -2.216 1.391 -0.610 O1 RY4 11 RY4 O2 O2 O 0 1 N N N 7.052 15.730 6.033 -3.778 -0.442 -0.044 O2 RY4 12 RY4 S1 S1 S 0 1 N N N 7.792 16.387 5.004 -2.519 0.199 0.102 S1 RY4 13 RY4 H1 H1 H 0 1 N N N 8.149 18.473 4.808 -1.741 -1.744 -0.851 H1 RY4 14 RY4 H2 H2 H 0 1 N N N 6.949 18.989 9.347 2.142 1.846 -1.059 H2 RY4 15 RY4 H3 H3 H 0 1 N N N 4.028 20.642 6.737 2.870 -2.085 0.427 H3 RY4 16 RY4 H4 H4 H 0 1 N N N 5.110 19.533 4.829 0.460 -2.575 0.329 H4 RY4 17 RY4 H5 H5 H 0 1 N N N 4.892 19.872 10.245 4.689 -0.716 -0.409 H5 RY4 18 RY4 H6 H6 H 0 1 N N N 5.321 21.490 9.592 4.385 0.925 -1.030 H6 RY4 19 RY4 H7 H7 H 0 1 N N N 7.638 14.638 3.432 -1.104 0.824 1.947 H7 RY4 20 RY4 H8 H8 H 0 1 N N N 6.246 15.769 3.336 -2.828 1.027 2.341 H8 RY4 21 RY4 H9 H9 H 0 1 N N N 7.838 16.243 2.652 -2.102 -0.598 2.335 H9 RY4 22 RY4 H10 H10 H 0 1 N N N 8.035 17.882 7.451 -0.272 1.372 -1.147 H10 RY4 23 RY4 H11 H11 H 0 1 N N N 3.016 21.279 10.026 4.175 0.145 1.805 H11 RY4 24 RY4 H12 H12 H 0 1 N N N 3.269 21.472 8.424 5.449 0.972 1.128 H12 RY4 25 # # 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 RY4 C1 S1 SING N N 1 RY4 N1 S1 SING N N 2 RY4 N1 C2 SING N N 3 RY4 S1 O1 DOUB N N 4 RY4 S1 O2 DOUB N N 5 RY4 C7 C2 DOUB Y N 6 RY4 C7 C6 SING Y N 7 RY4 C2 C3 SING Y N 8 RY4 C6 C5 DOUB Y N 9 RY4 C3 C4 DOUB Y N 10 RY4 C5 C4 SING Y N 11 RY4 C5 C8 SING N N 12 RY4 N2 C8 SING N N 13 RY4 N1 H1 SING N N 14 RY4 C4 H2 SING N N 15 RY4 C6 H3 SING N N 16 RY4 C7 H4 SING N N 17 RY4 C8 H5 SING N N 18 RY4 C8 H6 SING N N 19 RY4 C1 H7 SING N N 20 RY4 C1 H8 SING N N 21 RY4 C1 H9 SING N N 22 RY4 C3 H10 SING N N 23 RY4 N2 H11 SING N N 24 RY4 N2 H12 SING N N 25 # # 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 RY4 SMILES ACDLabs 12.01 "N(S(C)(=O)=O)c1ccc(cc1)CN" RY4 InChI InChI 1.03 "InChI=1S/C8H12N2O2S/c1-13(11,12)10-8-4-2-7(6-9)3-5-8/h2-5,10H,6,9H2,1H3" RY4 InChIKey InChI 1.03 IZJVPNBRAKIMBK-UHFFFAOYSA-N RY4 SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)Nc1ccc(CN)cc1" RY4 SMILES CACTVS 3.385 "C[S](=O)(=O)Nc1ccc(CN)cc1" RY4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)Nc1ccc(cc1)CN" RY4 SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)Nc1ccc(cc1)CN" # # 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 RY4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-(aminomethyl)phenyl]methanesulfonamide" RY4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-(aminomethyl)phenyl]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 RY4 "Create component" 2020-02-28 RCSB RY4 "Initial release" 2020-07-01 RCSB ##