data_0HO
# 
_chem_comp.id                                    0HO 
_chem_comp.name                                  "2,1,3-benzothiadiazole-5-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H4 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-01-19 
_chem_comp.pdbx_modified_date                    2013-02-08 
_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                        180.184 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0HO 
_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        4DDM 
_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 
0HO OAA OAA O 0 1 N N N 15.463 11.481 2.048 3.217  -1.496 0.001  OAA 0HO 1  
0HO CAI CAI C 0 1 N N N 15.136 11.762 3.227 2.901  -0.323 0.001  CAI 0HO 2  
0HO OAB OAB O 0 1 N N N 15.263 12.917 3.632 3.853  0.631  -0.004 OAB 0HO 3  
0HO CAJ CAJ C 0 1 Y N N 14.745 10.748 4.103 1.475  0.057  0.001  CAJ 0HO 4  
0HO CAE CAE C 0 1 Y N N 14.447 11.047 5.415 0.510  -0.929 0.001  CAE 0HO 5  
0HO CAL CAL C 0 1 Y N N 14.130 10.116 6.296 -0.858 -0.570 0.000  CAL 0HO 6  
0HO NAG NAG N 0 1 Y N N 13.809 10.329 7.572 -1.950 -1.320 -0.000 NAG 0HO 7  
0HO SAH SAH S 0 1 Y N N 13.513 8.848  8.256 -3.206 -0.402 -0.001 SAH 0HO 8  
0HO NAF NAF N 0 1 Y N N 13.765 7.970  6.913 -2.526 0.997  -0.001 NAF 0HO 9  
0HO CAK CAK C 0 1 Y N N 14.092 8.816  5.914 -1.211 0.848  -0.000 CAK 0HO 10 
0HO CAD CAD C 0 1 Y N N 14.405 8.484  4.668 -0.170 1.813  -0.001 CAD 0HO 11 
0HO CAC CAC C 0 1 Y N N 14.742 9.422  3.701 1.122  1.420  0.006  CAC 0HO 12 
0HO H1  H1  H 0 1 N N N 15.616 13.460 2.937 4.773  0.333  -0.008 H1  0HO 13 
0HO H2  H2  H 0 1 N N N 14.474 12.079 5.734 0.797  -1.970 0.001  H2  0HO 14 
0HO H3  H3  H 0 1 N N N 14.397 7.439  4.394 -0.413 2.866  -0.002 H3  0HO 15 
0HO H4  H4  H 0 1 N N N 14.989 9.133  2.690 1.901  2.168  0.011  H4  0HO 16 
# 
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 
0HO OAA CAI DOUB N N 1  
0HO CAI OAB SING N N 2  
0HO CAI CAJ SING N N 3  
0HO CAC CAJ SING Y N 4  
0HO CAC CAD DOUB Y N 5  
0HO CAJ CAE DOUB Y N 6  
0HO CAD CAK SING Y N 7  
0HO CAE CAL SING Y N 8  
0HO CAK CAL SING Y N 9  
0HO CAK NAF DOUB Y N 10 
0HO CAL NAG DOUB Y N 11 
0HO NAF SAH SING Y N 12 
0HO NAG SAH SING Y N 13 
0HO OAB H1  SING N N 14 
0HO CAE H2  SING N N 15 
0HO CAD H3  SING N N 16 
0HO CAC H4  SING N N 17 
# 
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 
0HO SMILES           ACDLabs              12.01 "O=C(O)c1ccc2nsnc2c1"                                                
0HO InChI            InChI                1.03  "InChI=1S/C7H4N2O2S/c10-7(11)4-1-2-5-6(3-4)9-12-8-5/h1-3H,(H,10,11)" 
0HO InChIKey         InChI                1.03  YHMXJZVGBCACMT-UHFFFAOYSA-N                                          
0HO SMILES_CANONICAL CACTVS               3.370 "OC(=O)c1ccc2nsnc2c1"                                                
0HO SMILES           CACTVS               3.370 "OC(=O)c1ccc2nsnc2c1"                                                
0HO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1C(=O)O)nsn2"                                              
0HO SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1C(=O)O)nsn2"                                              
# 
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 
0HO "SYSTEMATIC NAME" ACDLabs              12.01 "2,1,3-benzothiadiazole-5-carboxylic acid" 
0HO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2,1,3-benzothiadiazole-5-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0HO "Create component" 2012-01-19 RCSB 
0HO "Initial release"  2013-02-08 RCSB 
# 
