data_AES
# 
_chem_comp.id                                    AES 
_chem_comp.name                                  "4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 F N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         AEBSF 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-09-27 
_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                        203.234 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AES 
_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        2B4R 
_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 
AES C3   C3   C 0 1 Y N N 14.480 17.287 13.079 1.216  -1.206 -0.355 C3   AES 1  
AES C2   C2   C 0 1 Y N N 14.707 16.236 12.195 -0.148 -1.201 -0.133 C2   AES 2  
AES C1   C1   C 0 1 Y N N 14.077 16.232 10.950 -0.827 -0.002 -0.026 C1   AES 3  
AES S    S    S 0 1 N N N 14.356 14.917 9.816  -2.567 0.005  0.252  S    AES 4  
AES F    F    F 0 1 N N N 13.824 15.338 8.421  -3.284 0.006  -1.190 F    AES 5  
AES O1S  O1S  O 0 1 N N N 13.548 13.862 10.252 -2.869 -1.256 0.833  O1S  AES 6  
AES O2S  O2S  O 0 1 N N N 15.757 14.778 9.740  -2.861 1.269  0.830  O2S  AES 7  
AES C6   C6   C 0 1 Y N N 13.225 17.275 10.589 -0.140 1.193  -0.136 C6   AES 8  
AES C5   C5   C 0 1 Y N N 13.002 18.324 11.474 1.225  1.188  -0.353 C5   AES 9  
AES C4   C4   C 0 1 Y N N 13.626 18.327 12.719 1.904  -0.012 -0.460 C4   AES 10 
AES C7   C7   C 0 1 N N N 13.379 19.492 13.677 3.392  -0.017 -0.696 C7   AES 11 
AES C8   C8   C 0 1 N N N 12.469 19.115 14.839 4.122  -0.017 0.648  C8   AES 12 
AES N8   N8   N 0 1 N N N 12.804 19.979 15.977 5.573  -0.022 0.418  N8   AES 13 
AES H3   H3   H 0 1 N N N 14.976 17.295 14.063 1.746  -2.144 -0.439 H3   AES 14 
AES H2   H2   H 0 1 N N N 15.382 15.411 12.479 -0.685 -2.135 -0.047 H2   AES 15 
AES H6   H6   H 0 1 N N N 12.727 17.270 9.604  -0.670 2.130  -0.053 H6   AES 16 
AES H5   H5   H 0 1 N N N 12.331 19.152 11.189 1.762  2.121  -0.439 H5   AES 17 
AES H71  1H7  H 0 1 N N N 14.341 19.918 14.044 3.673  0.871  -1.262 H71  AES 18 
AES H72  2H7  H 0 1 N N N 12.984 20.381 13.132 3.667  -0.909 -1.259 H72  AES 19 
AES H81  1H8  H 0 1 N N N 11.387 19.155 14.570 3.841  -0.905 1.214  H81  AES 20 
AES H82  2H8  H 0 1 N N N 12.519 18.030 15.091 3.847  0.875  1.211  H82  AES 21 
AES HN81 1HN8 H 0 0 N N N 12.194 19.726 16.755 5.801  0.860  -0.014 HN81 AES 22 
AES HN82 2HN8 H 0 0 N N N 12.757 20.971 15.745 6.011  -0.022 1.327  HN82 AES 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 
AES C3 C2   DOUB Y N 1  
AES C3 C4   SING Y N 2  
AES C3 H3   SING N N 3  
AES C2 C1   SING Y N 4  
AES C2 H2   SING N N 5  
AES C1 S    SING N N 6  
AES C1 C6   DOUB Y N 7  
AES S  F    SING N N 8  
AES S  O1S  DOUB N N 9  
AES S  O2S  DOUB N N 10 
AES C6 C5   SING Y N 11 
AES C6 H6   SING N N 12 
AES C5 C4   DOUB Y N 13 
AES C5 H5   SING N N 14 
AES C4 C7   SING N N 15 
AES C7 C8   SING N N 16 
AES C7 H71  SING N N 17 
AES C7 H72  SING N N 18 
AES C8 N8   SING N N 19 
AES C8 H81  SING N N 20 
AES C8 H82  SING N N 21 
AES N8 HN81 SING N N 22 
AES N8 HN82 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 
AES SMILES           ACDLabs              10.04 FS(=O)(=O)c1ccc(cc1)CCN                                            
AES InChI            InChI                1.02b InChI=1/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2 
AES InChIKey         InChI                1.02b MGSKVZWGBWPBTF-UHFFFAOYAK                                          
AES SMILES_CANONICAL CACTVS               3.341 NCCc1ccc(cc1)[S](F)(=O)=O                                          
AES SMILES           CACTVS               3.341 NCCc1ccc(cc1)[S](F)(=O)=O                                          
AES SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CCN)S(=O)(=O)F                                            
AES SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CCN)S(=O)(=O)F                                            
# 
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 
AES "SYSTEMATIC NAME" ACDLabs              10.04 "4-(2-aminoethyl)benzenesulfonyl fluoride" 
AES "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(2-aminoethyl)benzenesulfonyl fluoride" 
# 
