data_2AB
# 
_chem_comp.id                                    2AB 
_chem_comp.name                                  "4-(2-AMINOETHYL)BENZENESULFONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H11 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                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        185.243 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2AB 
_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        3PRO 
_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 
2AB C1   C1   C 0 1 N N N 19.413 23.418 36.930 -0.201 0.581  3.837  C1   2AB 1  
2AB C2   C2   C 0 1 N N N 18.854 22.379 35.950 0.161  -0.690 3.068  C2   2AB 2  
2AB C3   C3   C 0 1 Y N N 17.853 21.512 36.658 0.156  -0.401 1.589  C3   2AB 3  
2AB C4   C4   C 0 1 Y N N 16.584 22.036 36.940 1.311  0.029  0.964  C4   2AB 4  
2AB C5   C5   C 0 1 Y N N 15.693 21.300 37.729 1.306  0.294  -0.391 C5   2AB 5  
2AB C6   C6   C 0 1 Y N N 16.072 20.045 38.228 0.146  0.128  -1.124 C6   2AB 6  
2AB N9   N9   N 0 1 N N N 20.403 24.307 36.237 -0.196 0.299  5.279  N9   2AB 7  
2AB S10  S10  S 0 1 N N S 14.789 18.959 38.675 0.139  0.468  -2.853 S10  2AB 8  
2AB O12  O12  O 0 1 N N N 14.002 19.591 39.725 0.519  -0.903 -3.393 O12  2AB 9  
2AB O11  O11  O 0 1 N N N 15.454 17.803 39.239 -1.259 0.452  -3.102 O11  2AB 10 
2AB C7   C7   C 0 1 Y N N 17.344 19.526 37.950 -1.009 -0.302 -0.500 C7   2AB 11 
2AB C8   C8   C 0 1 Y N N 18.237 20.263 37.162 -1.003 -0.572 0.855  C8   2AB 12 
2AB H11  1H1  H 0 1 N N N 18.602 24.003 37.423 -1.193 0.917  3.536  H11  2AB 13 
2AB H12A 2H1  H 0 0 N N N 19.847 22.940 37.839 0.528  1.360  3.617  H12A 2AB 14 
2AB H21  1H2  H 0 1 N N N 18.429 22.850 35.032 1.153  -1.026 3.369  H21  2AB 15 
2AB H22  2H2  H 0 1 N N N 19.660 21.781 35.463 -0.568 -1.469 3.288  H22  2AB 16 
2AB H4   H4   H 0 1 N N N 16.288 23.021 36.543 2.218  0.159  1.537  H4   2AB 17 
2AB H5   H5   H 0 1 N N N 14.694 21.708 37.957 2.209  0.631  -0.879 H5   2AB 18 
2AB HN91 1HN9 H 0 0 N N N 20.774 24.998 36.888 -0.439 1.161  5.744  HN91 2AB 19 
2AB HN92 2HN9 H 0 0 N N N 20.005 24.743 35.405 -0.952 -0.346 5.451  HN92 2AB 20 
2AB H12  H12  H 0 1 N N N 13.301 18.997 39.969 0.544  -0.827 -4.356 H12  2AB 21 
2AB H7   H7   H 0 1 N N N 17.641 18.541 38.349 -1.915 -0.432 -1.072 H7   2AB 22 
2AB H8   H8   H 0 1 N N N 19.239 19.861 36.939 -1.905 -0.909 1.343  H8   2AB 23 
# 
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 
2AB C1  C2   SING N N 1  
2AB C1  N9   SING N N 2  
2AB C1  H11  SING N N 3  
2AB C1  H12A SING N N 4  
2AB C2  C3   SING N N 5  
2AB C2  H21  SING N N 6  
2AB C2  H22  SING N N 7  
2AB C3  C4   DOUB Y N 8  
2AB C3  C8   SING Y N 9  
2AB C4  C5   SING Y N 10 
2AB C4  H4   SING N N 11 
2AB C5  C6   DOUB Y N 12 
2AB C5  H5   SING N N 13 
2AB C6  S10  SING N N 14 
2AB C6  C7   SING Y N 15 
2AB N9  HN91 SING N N 16 
2AB N9  HN92 SING N N 17 
2AB S10 O12  SING N N 18 
2AB S10 O11  DOUB N N 19 
2AB O12 H12  SING N N 20 
2AB C7  C8   DOUB Y N 21 
2AB C7  H7   SING N N 22 
2AB C8  H8   SING N N 23 
# 
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 
2AB SMILES           ACDLabs              10.04 O=S(O)c1ccc(cc1)CCN                                                            
2AB InChI            InChI                1.02b InChI=1/C8H11NO2S/c9-6-5-7-1-3-8(4-2-7)12(10)11/h1-4H,5-6,9H2,(H,10,11)/f/h10H 
2AB InChIKey         InChI                1.02b XBZPCCHQDNKOEP-KZFATGLACJ                                                      
2AB SMILES_CANONICAL CACTVS               3.341 NCCc1ccc(cc1)[S@](O)=O                                                         
2AB SMILES           CACTVS               3.341 NCCc1ccc(cc1)[S](O)=O                                                          
2AB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CCN)[S@@](=O)O                                                        
2AB SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CCN)S(=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 
2AB "SYSTEMATIC NAME" ACDLabs              10.04 "4-(2-aminoethyl)benzenesulfinic acid" 
2AB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(2-aminoethyl)benzenesulfinic acid" 
# 
