data_ZYX
# 
_chem_comp.id                                    ZYX 
_chem_comp.name                                  4-(2-AMINOETHYL)BENZENESULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H12 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "P-AMINOETHYL BENZENESULFONAMIDE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-10-30 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        200.258 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZYX 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
ZYX C1   C1   C 0 1 Y N N -5.211 2.285  15.747 1.800  -1.079 2.676  C1   ZYX 1  
ZYX C2   C2   C 0 1 Y N N -3.858 2.276  15.432 0.764  -0.484 1.955  C2   ZYX 2  
ZYX C3   C3   C 0 1 Y N N -3.338 3.349  14.706 0.807  -0.463 0.561  C3   ZYX 3  
ZYX C4   C4   C 0 1 Y N N -4.132 4.405  14.286 1.885  -1.036 -0.112 C4   ZYX 4  
ZYX C5   C5   C 0 1 Y N N -5.489 4.367  14.592 2.921  -1.631 0.608  C5   ZYX 5  
ZYX C6   C6   C 0 1 Y N N -6.023 3.326  15.311 2.878  -1.652 2.002  C6   ZYX 6  
ZYX S    S    S 0 1 N N N -5.895 0.940  16.713 1.746  -1.105 4.421  S    ZYX 7  
ZYX O1   O1   O 0 1 N N N -7.312 1.058  16.555 3.109  -1.224 4.920  O1   ZYX 8  
ZYX O2   O2   O 0 1 N N N -5.320 1.125  18.025 0.903  -0.008 4.874  O2   ZYX 9  
ZYX N1   N1   N 0 1 N N N -5.377 -0.427 16.061 0.926  -2.578 4.699  N1   ZYX 10 
ZYX C7   C7   C 0 1 N N N -3.643 5.514  13.371 1.931  -1.014 -1.603 C7   ZYX 11 
ZYX C8   C8   C 0 1 N N N -2.569 6.424  13.881 1.271  -2.235 -2.255 C8   ZYX 12 
ZYX N2   N2   N 0 1 N N N -2.156 7.192  12.670 1.347  -2.196 -3.691 N2   ZYX 13 
ZYX H2   H2   H 0 1 N N N -3.224 1.458  15.741 -0.081 -0.034 2.470  H2   ZYX 14 
ZYX H3   H3   H 0 1 N N N -2.285 3.357  14.464 -0.005 0.003  0.008  H3   ZYX 15 
ZYX H5   H5   H 0 1 N N N -6.132 5.168  14.259 3.765  -2.081 0.092  H5   ZYX 16 
ZYX H6   H6   H 0 1 N N N -7.079 3.316  15.539 3.690  -2.119 2.554  H6   ZYX 17 
ZYX HN11 1HN1 H 0 0 N N N -5.269 -0.306 15.074 1.466  -3.366 5.077  HN11 ZYX 18 
ZYX HN12 2HN1 H 0 0 N N N -4.497 -0.676 16.465 -0.041 -2.534 5.043  HN12 ZYX 19 
ZYX H71  1H7  H 0 1 N N N -4.514 6.147  13.147 2.981  -0.965 -1.936 H71  ZYX 20 
ZYX H72  2H7  H 0 1 N N N -3.185 4.992  12.518 1.461  -0.094 -1.992 H72  ZYX 21 
ZYX H81  1H8  H 0 1 N N N -1.727 5.856  14.304 1.769  -3.156 -1.937 H81  ZYX 22 
ZYX H82  2H8  H 0 1 N N N -2.915 7.073  14.699 0.213  -2.308 -1.983 H82  ZYX 23 
ZYX HN21 1HN2 H 0 0 N N N -2.064 8.160  12.904 2.243  -2.056 -4.131 HN21 ZYX 24 
ZYX HN22 2HN2 H 0 0 N N N -1.279 6.844  12.338 0.498  -2.105 -4.225 HN22 ZYX 25 
# 
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 
ZYX C1 C6   DOUB Y N 1  
ZYX C1 C2   SING Y N 2  
ZYX C1 S    SING N N 3  
ZYX C2 C3   DOUB Y N 4  
ZYX C2 H2   SING N N 5  
ZYX C3 C4   SING Y N 6  
ZYX C3 H3   SING N N 7  
ZYX C4 C7   SING N N 8  
ZYX C4 C5   DOUB Y N 9  
ZYX C5 C6   SING Y N 10 
ZYX C5 H5   SING N N 11 
ZYX C6 H6   SING N N 12 
ZYX S  N1   SING N N 13 
ZYX S  O1   DOUB N N 14 
ZYX S  O2   DOUB N N 15 
ZYX N1 HN11 SING N N 16 
ZYX N1 HN12 SING N N 17 
ZYX C7 C8   SING N N 18 
ZYX C7 H71  SING N N 19 
ZYX C7 H72  SING N N 20 
ZYX C8 N2   SING N N 21 
ZYX C8 H81  SING N N 22 
ZYX C8 H82  SING N N 23 
ZYX N2 HN21 SING N N 24 
ZYX N2 HN22 SING N N 25 
# 
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 
ZYX SMILES           ACDLabs              10.04 O=S(=O)(c1ccc(cc1)CCN)N                                                                 
ZYX InChI            InChI                1.02b InChI=1/C8H12N2O2S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12)/f/h10H2 
ZYX InChIKey         InChI                1.02b FXNSVEQMUYPYJS-GIMVELNWCK                                                               
ZYX SMILES_CANONICAL CACTVS               3.341 NCCc1ccc(cc1)[S](N)(=O)=O                                                               
ZYX SMILES           CACTVS               3.341 NCCc1ccc(cc1)[S](N)(=O)=O                                                               
ZYX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CCN)S(=O)(=O)N                                                                 
ZYX SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CCN)S(=O)(=O)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 
ZYX "SYSTEMATIC NAME" ACDLabs              10.04 4-(2-aminoethyl)benzenesulfonamide 
ZYX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-(2-aminoethyl)benzenesulfonamide 
# 
