data_DA4
# 
_chem_comp.id                                    DA4 
_chem_comp.name                                  3-ethynylbenzenesulfonamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H7 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                     2009-11-05 
_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                        181.212 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DA4 
_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        3KIG 
_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 
DA4 N1   N1   N 0 1 N N N 15.808 1.499 16.223 -2.397 0.551  -1.456 N1   DA4 1  
DA4 S2   S2   S 0 1 N N N 15.282 2.928 16.867 -1.900 0.326  0.108  S2   DA4 2  
DA4 O3   O3   O 0 1 N N N 15.859 3.052 18.197 -1.795 1.620  0.686  O3   DA4 3  
DA4 O4   O4   O 0 1 N N N 13.855 3.003 16.795 -2.721 -0.701 0.646  O4   DA4 4  
DA4 C5   C5   C 0 1 Y N N 15.959 4.224 15.850 -0.264 -0.325 0.047  C5   DA4 5  
DA4 C6   C6   C 0 1 Y N N 15.146 5.179 15.243 0.818  0.531  0.041  C6   DA4 6  
DA4 C7   C7   C 0 1 Y N N 15.745 6.176 14.462 2.113  0.013  -0.007 C7   DA4 7  
DA4 C8   C8   C 0 1 Y N N 17.135 6.176 14.305 2.305  -1.368 -0.050 C8   DA4 8  
DA4 C9   C9   C 0 1 Y N N 17.937 5.207 14.925 1.214  -2.214 -0.044 C9   DA4 9  
DA4 C10  C10  C 0 1 Y N N 17.345 4.204 15.699 -0.067 -1.694 0.009  C10  DA4 10 
DA4 C11  C11  C 0 1 N N N 14.994 7.220 13.790 3.240  0.896  -0.013 C11  DA4 11 
DA4 C12  C12  C 0 1 N N N 14.792 8.191 13.077 4.165  1.620  -0.019 C12  DA4 12 
DA4 HN1  HN1  H 0 1 N N N 15.426 1.386 15.306 -1.805 0.327  -2.190 HN1  DA4 13 
DA4 HN1A HN1A H 0 0 N N N 16.807 1.505 16.170 -3.283 0.902  -1.637 HN1A DA4 14 
DA4 H6   H6   H 0 1 N N N 14.074 5.151 15.372 0.663  1.599  0.074  H6   DA4 15 
DA4 H8   H8   H 0 1 N N N 17.599 6.937 13.695 3.305  -1.775 -0.087 H8   DA4 16 
DA4 H9   H9   H 0 1 N N N 19.010 5.235 14.805 1.361  -3.283 -0.077 H9   DA4 17 
DA4 H10  H10  H 0 1 N N N 17.944 3.436 16.166 -0.917 -2.360 0.018  H10  DA4 18 
DA4 H12  H12  H 0 1 N N N 14.617 9.034 12.458 4.991  2.267  -0.023 H12  DA4 19 
# 
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 
DA4 N1  S2   SING N N 1  
DA4 S2  O3   DOUB N N 2  
DA4 S2  O4   DOUB N N 3  
DA4 S2  C5   SING N N 4  
DA4 C5  C6   DOUB Y N 5  
DA4 C5  C10  SING Y N 6  
DA4 C6  C7   SING Y N 7  
DA4 C7  C8   DOUB Y N 8  
DA4 C7  C11  SING N N 9  
DA4 C8  C9   SING Y N 10 
DA4 C9  C10  DOUB Y N 11 
DA4 C11 C12  TRIP N N 12 
DA4 N1  HN1  SING N N 13 
DA4 N1  HN1A SING N N 14 
DA4 C6  H6   SING N N 15 
DA4 C8  H8   SING N N 16 
DA4 C9  H9   SING N N 17 
DA4 C10 H10  SING N N 18 
DA4 C12 H12  SING N N 19 
# 
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 
DA4 SMILES_CANONICAL CACTVS               3.352 "N[S](=O)(=O)c1cccc(c1)C#C"                                            
DA4 SMILES           CACTVS               3.352 "N[S](=O)(=O)c1cccc(c1)C#C"                                            
DA4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C#Cc1cccc(c1)S(=O)(=O)N"                                              
DA4 SMILES           "OpenEye OEToolkits" 1.7.0 "C#Cc1cccc(c1)S(=O)(=O)N"                                              
DA4 InChI            InChI                1.03  "InChI=1S/C8H7NO2S/c1-2-7-4-3-5-8(6-7)12(9,10)11/h1,3-6H,(H2,9,10,11)" 
DA4 InChIKey         InChI                1.03  WGEWFHNQCHZZMF-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 
DA4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 3-ethynylbenzenesulfonamide 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DA4 "Create component"     2009-11-05 RCSB 
DA4 "Modify aromatic_flag" 2011-06-04 RCSB 
DA4 "Modify descriptor"    2011-06-04 RCSB 
# 
