data_EZL
# 
_chem_comp.id                                    EZL 
_chem_comp.name                                  6-ethoxy-1,3-benzothiazole-2-sulfonamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 N2 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Ethoxzolamide 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-02-21 
_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                        258.317 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EZL 
_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        3CAJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
EZL N1   N1   N 0 1 N N N -5.357 -0.558 16.076 -4.064 0.197  -1.492 N1   EZL 1  
EZL C2   C2   C 0 1 Y N N -3.551 3.439  14.978 0.332  0.762  0.035  C2   EZL 2  
EZL C3   C3   C 0 1 Y N N -4.691 4.161  14.520 0.621  -0.606 0.020  C3   EZL 3  
EZL C4   C4   C 0 1 Y N N -4.566 5.343  13.771 1.943  -1.047 -0.001 C4   EZL 4  
EZL C5   C5   C 0 1 Y N N -3.265 5.828  13.474 2.976  -0.131 -0.007 C5   EZL 5  
EZL C8   C8   C 0 1 N N N -1.809 7.499  12.439 5.283  0.445  -0.032 C8   EZL 6  
EZL O1   O1   O 0 1 N N N -7.304 0.943  16.427 -3.855 1.418  0.643  O1   EZL 7  
EZL O2   O2   O 0 1 N N N -5.403 0.943  18.034 -4.037 -1.074 0.624  O2   EZL 8  
EZL S1   S1   S 0 1 N N N -5.887 0.819  16.683 -3.553 0.147  0.083  S1   EZL 9  
EZL C1   C1   C 0 1 Y N N -5.112 2.162  15.797 -1.796 0.020  0.057  C1   EZL 10 
EZL N2   N2   N 0 1 Y N N -3.823 2.293  15.712 -0.992 1.015  0.055  N2   EZL 11 
EZL S2   S2   S 0 1 Y N N -6.116 3.346  15.035 -0.901 -1.493 0.032  S2   EZL 12 
EZL C6   C6   C 0 1 Y N N -2.122 5.115  13.922 2.694  1.233  0.009  C6   EZL 13 
EZL C7   C7   C 0 1 Y N N -2.236 3.930  14.672 1.408  1.676  0.034  C7   EZL 14 
EZL O3   O3   O 0 1 N N N -3.141 7.001  12.740 4.266  -0.559 -0.027 O3   EZL 15 
EZL C9   C9   C 0 1 N N N -1.643 8.802  13.127 6.659  -0.222 -0.055 C9   EZL 16 
EZL HN1  HN1  H 0 1 N N N -5.246 -0.466 15.086 -3.417 0.155  -2.213 HN1  EZL 17 
EZL HN1A HN1A H 0 0 N N N -4.476 -0.788 16.490 -5.011 0.263  -1.692 HN1A EZL 18 
EZL H4   H4   H 0 1 N N N -5.443 5.872  13.428 2.160  -2.105 -0.013 H4   EZL 19 
EZL H8   H8   H 0 1 N N N -1.051 6.786  12.796 5.169  1.074  -0.915 H8   EZL 20 
EZL H8A  H8A  H 0 1 N N N -1.683 7.621  11.353 5.192  1.059  0.865  H8A  EZL 21 
EZL H6   H6   H 0 1 N N N -1.139 5.492  13.681 3.505  1.946  0.004  H6   EZL 22 
EZL H7   H7   H 0 1 N N N -1.356 3.402  15.009 1.208  2.737  0.046  H7   EZL 23 
EZL H9   H9   H 0 1 N N N -1.602 8.641  14.214 7.435  0.543  -0.058 H9   EZL 24 
EZL H9A  H9A  H 0 1 N N N -0.709 9.277  12.792 6.773  -0.851 0.829  H9A  EZL 25 
EZL H9B  H9B  H 0 1 N N N -2.495 9.455  12.886 6.751  -0.836 -0.951 H9B  EZL 26 
# 
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 
EZL N1 S1   SING N N 1  
EZL C2 C3   DOUB N N 2  
EZL C2 N2   SING N N 3  
EZL C2 C7   SING Y N 4  
EZL C3 C4   SING Y N 5  
EZL C3 S2   SING Y N 6  
EZL C4 C5   DOUB Y N 7  
EZL C5 C6   SING Y N 8  
EZL C5 O3   SING Y N 9  
EZL C8 O3   SING N N 10 
EZL C8 C9   SING Y N 11 
EZL O1 S1   DOUB N N 12 
EZL O2 S1   DOUB N N 13 
EZL S1 C1   SING N N 14 
EZL C1 N2   DOUB N N 15 
EZL C1 S2   SING N N 16 
EZL C6 C7   DOUB N N 17 
EZL N1 HN1  SING N N 18 
EZL N1 HN1A SING N N 19 
EZL C4 H4   SING Y N 20 
EZL C8 H8   SING Y N 21 
EZL C8 H8A  SING Y N 22 
EZL C6 H6   SING N N 23 
EZL C7 H7   SING N N 24 
EZL C9 H9   SING N N 25 
EZL C9 H9A  SING N N 26 
EZL C9 H9B  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 
EZL SMILES           ACDLabs              10.04 O=S(=O)(c1nc2ccc(OCC)cc2s1)N                                                                        
EZL InChI            InChI                1.02b InChI=1/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)/f/h10H2 
EZL InChIKey         InChI                1.02b OUZWUKMCLIBBOG-GIMVELNWCY                                                                           
EZL SMILES_CANONICAL CACTVS               3.341 CCOc1ccc2nc(sc2c1)[S](N)(=O)=O                                                                      
EZL SMILES           CACTVS               3.341 CCOc1ccc2nc(sc2c1)[S](N)(=O)=O                                                                      
EZL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N                                                                      
EZL SMILES           "OpenEye OEToolkits" 1.5.0 CCOc1ccc2c(c1)sc(n2)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 
EZL "SYSTEMATIC NAME" ACDLabs              10.04 6-ethoxy-1,3-benzothiazole-2-sulfonamide 
EZL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-ethoxy-1,3-benzothiazole-2-sulfonamide 
# 
