data_171 # _chem_comp.id 171 _chem_comp.name "2-PHENYLAMINO-ETHANESULFONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 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 2004-04-05 _chem_comp.pdbx_modified_date 2011-06-04 _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 201.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 171 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1SXG _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 171 "C3'" "C3'" C 0 1 Y N N 19.828 24.232 -4.388 -3.683 1.502 -0.002 "C3'" 171 1 171 "C2'" "C2'" C 0 1 Y N N 21.210 24.244 -4.008 -2.411 0.965 0.004 "C2'" 171 2 171 "C1'" "C1'" C 0 1 Y N N 21.621 24.612 -2.700 -2.241 -0.414 0.000 "C1'" 171 3 171 "C6'" "C6'" C 0 1 Y N N 20.637 24.968 -1.731 -3.353 -1.247 0.000 "C6'" 171 4 171 N N N 0 1 N N N 22.944 24.605 -2.378 -0.956 -0.961 0.000 N 171 5 171 C1 C1 C 0 1 N N N 23.398 23.221 -2.407 0.215 -0.081 0.000 C1 171 6 171 C2 C2 C 0 1 N N N 24.830 22.767 -2.061 1.489 -0.927 0.001 C2 171 7 171 S S S 0 1 N N N 24.549 21.115 -2.298 2.939 0.163 0.000 S 171 8 171 O1 O1 O 0 1 N N N 25.761 20.323 -1.964 3.090 0.833 -1.244 O1 171 9 171 O2 O2 O 0 1 N N N 23.358 20.765 -1.497 3.089 0.836 1.243 O2 171 10 171 O3 O3 O 0 1 N N N 24.211 20.888 -3.754 4.107 -0.813 0.001 O3 171 11 171 "C5'" "C5'" C 0 1 Y N N 19.268 24.954 -2.109 -4.622 -0.703 0.000 "C5'" 171 12 171 "C4'" "C4'" C 0 1 Y N N 18.853 24.589 -3.416 -4.787 0.670 -0.001 "C4'" 171 13 171 "H3'" "H3'" H 0 1 N N N 19.534 23.958 -5.390 -3.816 2.574 -0.002 "H3'" 171 14 171 "H2'" "H2'" H 0 1 N N N 21.958 23.966 -4.736 -1.549 1.615 0.004 "H2'" 171 15 171 "H6'" "H6'" H 0 1 N N N 20.928 25.243 -0.728 -3.224 -2.320 0.001 "H6'" 171 16 171 HN HN H 0 1 N N N 23.461 25.150 -3.038 -0.839 -1.924 0.001 HN 171 17 171 H11 1H1 H 0 1 N N N 23.358 23.004 -3.485 0.196 0.549 0.889 H11 171 18 171 H12 2H1 H 0 1 N N N 22.756 22.700 -1.682 0.196 0.547 -0.891 H12 171 19 171 H21 1H2 H 0 1 N N N 25.227 23.070 -1.081 1.508 -1.557 -0.889 H21 171 20 171 H22 2H2 H 0 1 N N N 25.609 23.191 -2.711 1.507 -1.555 0.891 H22 171 21 171 HO HO H 0 1 N N N 23.268 20.840 -3.857 4.915 -0.282 0.001 HO 171 22 171 "H5'" "H5'" H 0 1 N N N 18.520 25.229 -1.380 -5.487 -1.351 0.000 "H5'" 171 23 171 "H4'" "H4'" H 0 1 N N N 17.804 24.582 -3.671 -5.781 1.093 -0.002 "H4'" 171 24 # 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 171 "C3'" "C2'" DOUB Y N 1 171 "C3'" "C4'" SING Y N 2 171 "C3'" "H3'" SING N N 3 171 "C2'" "C1'" SING Y N 4 171 "C2'" "H2'" SING N N 5 171 "C1'" "C6'" DOUB Y N 6 171 "C1'" N SING N N 7 171 "C6'" "C5'" SING Y N 8 171 "C6'" "H6'" SING N N 9 171 N C1 SING N N 10 171 N HN SING N N 11 171 C1 C2 SING N N 12 171 C1 H11 SING N N 13 171 C1 H12 SING N N 14 171 C2 S SING N N 15 171 C2 H21 SING N N 16 171 C2 H22 SING N N 17 171 S O1 DOUB N N 18 171 S O2 DOUB N N 19 171 S O3 SING N N 20 171 O3 HO SING N N 21 171 "C5'" "C4'" DOUB Y N 22 171 "C5'" "H5'" SING N N 23 171 "C4'" "H4'" SING N N 24 # 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 171 SMILES ACDLabs 10.04 "O=S(=O)(O)CCNc1ccccc1" 171 SMILES_CANONICAL CACTVS 3.341 "O[S](=O)(=O)CCNc1ccccc1" 171 SMILES CACTVS 3.341 "O[S](=O)(=O)CCNc1ccccc1" 171 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)NCCS(=O)(=O)O" 171 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)NCCS(=O)(=O)O" 171 InChI InChI 1.03 "InChI=1S/C8H11NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,10,11,12)" 171 InChIKey InChI 1.03 IAVHKMVGTPXJIC-UHFFFAOYSA-N # 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 171 "SYSTEMATIC NAME" ACDLabs 10.04 "2-(phenylamino)ethanesulfonic acid" 171 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-phenylazanylethanesulfonic 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 171 "Create component" 2004-04-05 RCSB 171 "Modify descriptor" 2011-06-04 RCSB #