data_MFY # _chem_comp.id MFY _chem_comp.name "2-[(4-chlorobenzyl)amino]ethanesulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 Cl 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 2012-06-29 _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 249.714 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MFY _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 4FPC _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 MFY CAG CAG C 0 1 Y N N -5.429 -5.692 -39.552 -2.518 1.189 -0.533 CAG MFY 1 MFY CAE CAE C 0 1 Y N N -5.524 -5.922 -40.855 -3.826 1.194 -0.088 CAE MFY 2 MFY CAM CAM C 0 1 Y N N -6.339 -6.977 -41.333 -4.483 -0.001 0.145 CAM MFY 3 MFY CL CL CL 0 0 N N N -6.441 -7.239 -43.010 -6.127 0.005 0.702 CL MFY 4 MFY CAF CAF C 0 1 Y N N -7.032 -7.775 -40.451 -3.828 -1.202 -0.067 CAF MFY 5 MFY CAH CAH C 0 1 Y N N -6.925 -7.543 -39.066 -2.520 -1.206 -0.512 CAH MFY 6 MFY CAN CAN C 0 1 Y N N -6.138 -6.507 -38.629 -1.864 -0.011 -0.744 CAN MFY 7 MFY CAK CAK C 0 1 N N N -6.010 -6.205 -37.174 -0.439 -0.016 -1.234 CAK MFY 8 MFY NAL NAL N 0 1 N N N -4.711 -6.599 -36.534 0.474 -0.004 -0.084 NAL MFY 9 MFY CAI CAI C 0 1 N N N -4.580 -5.919 -35.245 1.876 -0.009 -0.524 CAI MFY 10 MFY CAJ CAJ C 0 1 N N N -3.328 -6.262 -34.523 2.795 0.004 0.699 CAJ MFY 11 MFY SAO SAO S 0 1 N N N -2.649 -5.067 -33.395 4.525 -0.002 0.155 SAO MFY 12 MFY OAC OAC O 0 1 N N N -1.431 -5.671 -32.796 4.854 1.228 -0.475 OAC MFY 13 MFY OAB OAB O 0 1 N N N -3.661 -4.742 -32.315 5.329 0.012 1.447 OAB MFY 14 MFY OAA OAA O 0 1 N N N -2.310 -3.881 -34.117 4.854 -1.245 -0.449 OAA MFY 15 MFY H1 H1 H 0 1 N N N -4.811 -4.883 -39.192 -2.007 2.122 -0.719 H1 MFY 16 MFY H2 H2 H 0 1 N N N -4.979 -5.304 -41.553 -4.337 2.132 0.077 H2 MFY 17 MFY H3 H3 H 0 1 N N N -7.655 -8.576 -40.820 -4.340 -2.135 0.115 H3 MFY 18 MFY H4 H4 H 0 1 N N N -7.452 -8.169 -38.361 -2.009 -2.143 -0.677 H4 MFY 19 MFY H5 H5 H 0 1 N N N -6.135 -5.120 -37.043 -0.263 -0.913 -1.829 H5 MFY 20 MFY H6 H6 H 0 1 N N N -6.819 -6.733 -36.648 -0.263 0.867 -1.848 H6 MFY 21 MFY H7 H7 H 0 1 N N N -4.695 -7.589 -36.392 0.287 0.784 0.518 H7 MFY 22 MFY H9 H9 H 0 1 N N N -4.595 -4.833 -35.420 2.068 -0.905 -1.114 H9 MFY 23 MFY H10 H10 H 0 1 N N N -5.435 -6.201 -34.613 2.068 0.874 -1.133 H10 MFY 24 MFY H11 H11 H 0 1 N N N -3.525 -7.178 -33.947 2.602 0.901 1.288 H11 MFY 25 MFY H12 H12 H 0 1 N N N -2.559 -6.465 -35.283 2.602 -0.879 1.308 H12 MFY 26 MFY H8 H8 H 0 1 N N N -3.863 -3.814 -32.339 6.287 0.011 1.314 H8 MFY 27 # 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 MFY CL CAM SING N N 1 MFY CAM CAE DOUB Y N 2 MFY CAM CAF SING Y N 3 MFY CAE CAG SING Y N 4 MFY CAF CAH DOUB Y N 5 MFY CAG CAN DOUB Y N 6 MFY CAH CAN SING Y N 7 MFY CAN CAK SING N N 8 MFY CAK NAL SING N N 9 MFY NAL CAI SING N N 10 MFY CAI CAJ SING N N 11 MFY CAJ SAO SING N N 12 MFY OAA SAO DOUB N N 13 MFY SAO OAC DOUB N N 14 MFY SAO OAB SING N N 15 MFY CAG H1 SING N N 16 MFY CAE H2 SING N N 17 MFY CAF H3 SING N N 18 MFY CAH H4 SING N N 19 MFY CAK H5 SING N N 20 MFY CAK H6 SING N N 21 MFY NAL H7 SING N N 22 MFY CAI H9 SING N N 23 MFY CAI H10 SING N N 24 MFY CAJ H11 SING N N 25 MFY CAJ H12 SING N N 26 MFY OAB H8 SING N N 27 # 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 MFY SMILES ACDLabs 12.01 "Clc1ccc(cc1)CNCCS(=O)(=O)O" MFY InChI InChI 1.03 "InChI=1S/C9H12ClNO3S/c10-9-3-1-8(2-4-9)7-11-5-6-15(12,13)14/h1-4,11H,5-7H2,(H,12,13,14)" MFY InChIKey InChI 1.03 LPASPBAPDABFEL-UHFFFAOYSA-N MFY SMILES_CANONICAL CACTVS 3.370 "O[S](=O)(=O)CCNCc1ccc(Cl)cc1" MFY SMILES CACTVS 3.370 "O[S](=O)(=O)CCNCc1ccc(Cl)cc1" MFY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CNCCS(=O)(=O)O)Cl" MFY SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CNCCS(=O)(=O)O)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 MFY "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(4-chlorobenzyl)amino]ethanesulfonic acid" MFY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(4-chlorophenyl)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 MFY "Create component" 2012-06-29 RCSB MFY "Initial release" 2012-10-26 RCSB #