data_IJ4 # _chem_comp.id IJ4 _chem_comp.name "2-[(4-fluoro-3-methylbenzyl)amino]ethanesulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 F N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-02 _chem_comp.pdbx_modified_date 2012-10-26 _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 247.286 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IJ4 _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 4FQ4 _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 IJ4 OAD OAD O 0 1 N N N -3.879 -5.017 -31.946 -5.184 0.241 -1.367 OAD IJ4 1 IJ4 SAP SAP S 0 1 N N N -2.852 -5.241 -32.997 -4.354 0.069 -0.103 SAP IJ4 2 IJ4 OAB OAB O 0 1 N N N -1.589 -5.744 -32.427 -4.611 1.249 0.647 OAB IJ4 3 IJ4 OAC OAC O 0 1 N N N -2.586 -4.024 -33.664 -4.729 -1.209 0.391 OAC IJ4 4 IJ4 CAJ CAJ C 0 1 N N N -3.474 -6.361 -34.185 -2.637 0.047 -0.687 CAJ IJ4 5 IJ4 CAI CAI C 0 1 N N N -4.795 -5.938 -34.870 -1.694 -0.123 0.506 CAI IJ4 6 IJ4 NAL NAL N 0 1 N N N -5.115 -6.660 -36.098 -0.304 -0.140 0.033 NAL IJ4 7 IJ4 CAK CAK C 0 1 N N N -6.360 -6.219 -36.683 0.632 -0.302 1.154 CAK IJ4 8 IJ4 CAO CAO C 0 1 Y N N -6.458 -6.571 -38.110 2.045 -0.316 0.631 CAO IJ4 9 IJ4 CAH CAH C 0 1 Y N N -5.602 -5.902 -39.022 2.750 0.867 0.515 CAH IJ4 10 IJ4 CAM CAM C 0 1 Y N N -5.668 -6.237 -40.414 4.046 0.856 0.035 CAM IJ4 11 IJ4 CAA CAA C 0 1 N N N -4.791 -5.560 -41.393 4.814 2.146 -0.091 CAA IJ4 12 IJ4 CAN CAN C 0 1 Y N N -6.554 -7.214 -40.857 4.638 -0.341 -0.330 CAN IJ4 13 IJ4 FAE FAE F 0 1 N N N -6.575 -7.473 -42.093 5.905 -0.353 -0.799 FAE IJ4 14 IJ4 CAF CAF C 0 1 Y N N -7.403 -7.901 -39.948 3.931 -1.526 -0.213 CAF IJ4 15 IJ4 CAG CAG C 0 1 Y N N -7.341 -7.567 -38.550 2.637 -1.513 0.272 CAG IJ4 16 IJ4 H1 H1 H 0 1 N N N -3.645 -7.326 -33.685 -2.500 -0.783 -1.380 H1 IJ4 17 IJ4 H2 H2 H 0 1 N N N -4.725 -4.867 -35.113 -1.832 0.708 1.199 H2 IJ4 18 IJ4 H3 H3 H 0 1 N N N -5.185 -7.635 -35.889 -0.092 0.691 -0.498 H3 IJ4 19 IJ4 H4 H4 H 0 1 N N N -6.432 -5.126 -36.582 0.510 0.527 1.851 H4 IJ4 20 IJ4 H5 H5 H 0 1 N N N -7.193 -6.693 -36.143 0.425 -1.241 1.667 H5 IJ4 21 IJ4 H6 H6 H 0 1 N N N -4.910 -5.150 -38.672 2.288 1.801 0.799 H6 IJ4 22 IJ4 H7 H7 H 0 1 N N N -5.297 -4.664 -41.781 5.353 2.341 0.836 H7 IJ4 23 IJ4 H8 H8 H 0 1 N N N -3.851 -5.266 -40.902 5.524 2.067 -0.915 H8 IJ4 24 IJ4 H9 H9 H 0 1 N N N -4.571 -6.246 -42.224 4.121 2.964 -0.287 H9 IJ4 25 IJ4 H10 H10 H 0 1 N N N -8.084 -8.662 -40.301 4.392 -2.460 -0.497 H10 IJ4 26 IJ4 H11 H11 H 0 1 N N N -7.973 -8.082 -37.842 2.086 -2.437 0.364 H11 IJ4 27 IJ4 H12 H12 H 0 1 N N N -4.139 -4.103 -31.946 -6.137 0.271 -1.211 H12 IJ4 28 IJ4 H13 H13 H 0 1 N N N -2.711 -6.484 -34.967 -2.414 0.985 -1.196 H13 IJ4 29 IJ4 H14 H14 H 0 1 N N N -5.616 -6.100 -34.156 -1.917 -1.061 1.015 H14 IJ4 30 # 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 IJ4 FAE CAN SING N N 1 IJ4 CAA CAM SING N N 2 IJ4 CAN CAM DOUB Y N 3 IJ4 CAN CAF SING Y N 4 IJ4 CAM CAH SING Y N 5 IJ4 CAF CAG DOUB Y N 6 IJ4 CAH CAO DOUB Y N 7 IJ4 CAG CAO SING Y N 8 IJ4 CAO CAK SING N N 9 IJ4 CAK NAL SING N N 10 IJ4 NAL CAI SING N N 11 IJ4 CAI CAJ SING N N 12 IJ4 CAJ SAP SING N N 13 IJ4 OAC SAP DOUB N N 14 IJ4 SAP OAB DOUB N N 15 IJ4 SAP OAD SING N N 16 IJ4 CAJ H1 SING N N 17 IJ4 CAI H2 SING N N 18 IJ4 NAL H3 SING N N 19 IJ4 CAK H4 SING N N 20 IJ4 CAK H5 SING N N 21 IJ4 CAH H6 SING N N 22 IJ4 CAA H7 SING N N 23 IJ4 CAA H8 SING N N 24 IJ4 CAA H9 SING N N 25 IJ4 CAF H10 SING N N 26 IJ4 CAG H11 SING N N 27 IJ4 OAD H12 SING N N 28 IJ4 CAJ H13 SING N N 29 IJ4 CAI H14 SING N N 30 # 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 IJ4 SMILES ACDLabs 12.01 "Fc1ccc(cc1C)CNCCS(=O)(=O)O" IJ4 InChI InChI 1.03 "InChI=1S/C10H14FNO3S/c1-8-6-9(2-3-10(8)11)7-12-4-5-16(13,14)15/h2-3,6,12H,4-5,7H2,1H3,(H,13,14,15)" IJ4 InChIKey InChI 1.03 FDPJRTHZQIQRJH-UHFFFAOYSA-N IJ4 SMILES_CANONICAL CACTVS 3.370 "Cc1cc(CNCC[S](O)(=O)=O)ccc1F" IJ4 SMILES CACTVS 3.370 "Cc1cc(CNCC[S](O)(=O)=O)ccc1F" IJ4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(ccc1F)CNCCS(=O)(=O)O" IJ4 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(ccc1F)CNCCS(=O)(=O)O" # 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 IJ4 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(4-fluoro-3-methylbenzyl)amino]ethanesulfonic acid" IJ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(4-fluoranyl-3-methyl-phenyl)methylamino]ethanesulfonic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IJ4 "Create component" 2012-07-02 RCSB IJ4 "Initial release" 2012-10-26 RCSB #