data_IL5
# 
_chem_comp.id                                    IL5 
_chem_comp.name                                  "3-oxo-2,3-dihydro-1,2-benzothiazole-6-sulfonamide 1,1-dioxide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H6 N2 O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-12-22 
_chem_comp.pdbx_modified_date                    2015-03-13 
_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                        262.263 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IL5 
_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        4XE1 
_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 
IL5 C2 C1 C 0 1 Y N N -5.723 3.301  15.407 -0.488 0.641  0.047  C2 IL5 1  
IL5 C3 C2 C 0 1 Y N N -5.065 4.335  14.735 0.819  0.242  0.019  C3 IL5 2  
IL5 S2 S1 S 0 1 N N N -5.583 5.926  14.193 2.371  1.096  -0.002 S2 IL5 3  
IL5 O3 O1 O 0 1 N N N -5.950 6.713  15.343 2.524  1.734  1.258  O3 IL5 4  
IL5 O4 O2 O 0 1 N N N -6.602 5.844  13.177 2.475  1.764  -1.251 O4 IL5 5  
IL5 N2 N1 N 0 1 N N N -4.172 6.395  13.561 3.415  -0.209 -0.034 N2 IL5 6  
IL5 C7 C3 C 0 1 N N N -3.223 5.440  13.690 2.638  -1.301 -0.031 C7 IL5 7  
IL5 O5 O3 O 0 1 N N N -2.058 5.571  13.289 3.124  -2.415 -0.051 O5 IL5 8  
IL5 C4 C4 C 0 1 Y N N -3.719 4.203  14.377 1.182  -1.111 -0.002 C4 IL5 9  
IL5 C5 C5 C 0 1 Y N N -3.023 3.027  14.673 0.146  -2.060 0.007  C5 IL5 10 
IL5 C6 C6 C 0 1 Y N N -3.673 1.993  15.354 -1.169 -1.654 0.036  C6 IL5 11 
IL5 C1 C7 C 0 1 Y N N -5.017 2.136  15.719 -1.497 -0.311 0.056  C1 IL5 12 
IL5 S1 S2 S 0 1 N N N -5.825 0.833  16.575 -3.187 0.189  0.099  S1 IL5 13 
IL5 O1 O4 O 0 1 N N N -5.309 0.908  17.907 -3.914 -0.903 0.645  O1 IL5 14 
IL5 O2 O5 O 0 1 N N N -7.232 0.989  16.369 -3.205 1.494  0.662  O2 IL5 15 
IL5 N1 N2 N 0 1 N N N -5.341 -0.526 15.935 -3.691 0.350  -1.470 N1 IL5 16 
IL5 H1 H1 H 0 1 N N N -6.763 3.401  15.681 -0.733 1.692  0.067  H1 IL5 17 
IL5 H2 H2 H 0 1 N N N -4.019 7.283  13.127 4.385  -0.181 -0.053 H2 IL5 18 
IL5 H3 H3 H 0 1 N N N -1.990 2.918  14.378 0.383  -3.114 -0.008 H3 IL5 19 
IL5 H4 H4 H 0 1 N N N -3.139 1.086  15.598 -1.955 -2.395 0.043  H4 IL5 20 
IL5 H5 H5 H 0 1 N N N -5.784 -1.291 16.402 -3.075 0.172  -2.198 H5 IL5 21 
IL5 H6 H6 H 0 1 N N N -5.583 -0.542 14.965 -4.602 0.621  -1.661 H6 IL5 22 
# 
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 
IL5 O4 S2 DOUB N N 1  
IL5 O5 C7 DOUB N N 2  
IL5 N2 C7 SING N N 3  
IL5 N2 S2 SING N N 4  
IL5 C7 C4 SING N N 5  
IL5 S2 C3 SING N N 6  
IL5 S2 O3 DOUB N N 7  
IL5 C4 C5 DOUB Y N 8  
IL5 C4 C3 SING Y N 9  
IL5 C5 C6 SING Y N 10 
IL5 C3 C2 DOUB Y N 11 
IL5 C6 C1 DOUB Y N 12 
IL5 C2 C1 SING Y N 13 
IL5 C1 S1 SING N N 14 
IL5 N1 S1 SING N N 15 
IL5 O2 S1 DOUB N N 16 
IL5 S1 O1 DOUB N N 17 
IL5 C2 H1 SING N N 18 
IL5 N2 H2 SING N N 19 
IL5 C5 H3 SING N N 20 
IL5 C6 H4 SING N N 21 
IL5 N1 H5 SING N N 22 
IL5 N1 H6 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 
IL5 SMILES           ACDLabs              12.01 "O=S(=O)(c1ccc2c(c1)S(=O)(=O)NC2=O)N"                                                        
IL5 InChI            InChI                1.03  "InChI=1S/C7H6N2O5S2/c8-15(11,12)4-1-2-5-6(3-4)16(13,14)9-7(5)10/h1-3H,(H,9,10)(H2,8,11,12)" 
IL5 InChIKey         InChI                1.03  CRSHTYPFKXPVRE-UHFFFAOYSA-N                                                                  
IL5 SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)c1ccc2C(=O)N[S](=O)(=O)c2c1"                                                    
IL5 SMILES           CACTVS               3.385 "N[S](=O)(=O)c1ccc2C(=O)N[S](=O)(=O)c2c1"                                                    
IL5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1S(=O)(=O)N)S(=O)(=O)NC2=O"                                                        
IL5 SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc2c(cc1S(=O)(=O)N)S(=O)(=O)NC2=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 
IL5 "SYSTEMATIC NAME" ACDLabs              12.01 "3-oxo-2,3-dihydro-1,2-benzothiazole-6-sulfonamide 1,1-dioxide" 
IL5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1,1,3-tris(oxidanylidene)-1,2-benzothiazole-6-sulfonamide"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IL5 "Create component" 2014-12-22 EBI  
IL5 "Initial release"  2015-03-18 RCSB 
# 
