data_ZEC
# 
_chem_comp.id                                    ZEC 
_chem_comp.name                                  6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H6 N2 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-09-13 
_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                        230.264 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZEC 
_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        1ZFQ 
_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 
ZEC O1   O1   O 0 1 N N N 18.071 8.712 12.737 5.097  -0.342 0.019  O1   ZEC 1  
ZEC C2   C2   C 0 1 Y N N 17.901 7.546 13.483 3.781  -0.002 0.015  C2   ZEC 2  
ZEC C7   C7   C 0 1 Y N N 16.603 7.113 13.798 2.802  -0.984 0.014  C7   ZEC 3  
ZEC C6   C6   C 0 1 Y N N 16.551 5.930 14.542 1.479  -0.617 0.010  C6   ZEC 4  
ZEC S8   S8   S 0 1 Y N N 15.036 5.204 15.022 -0.071 -1.487 0.007  S8   ZEC 5  
ZEC C9   C9   C 0 1 Y N N 16.086 3.948 15.806 -1.133 -0.049 0.002  C9   ZEC 6  
ZEC S11  S11  S 0 1 N N N 15.254 2.662 16.694 -2.894 0.023  -0.004 S11  ZEC 7  
ZEC N14  N14  N 0 1 N N N 15.710 1.351 16.128 -3.323 1.622  -0.008 N14  ZEC 8  
ZEC O13  O13  O 0 1 N N N 13.840 2.881 16.429 -3.297 -0.488 -1.267 O13  ZEC 9  
ZEC O12  O12  O 0 1 N N N 15.706 2.804 18.074 -3.305 -0.484 1.258  O12  ZEC 10 
ZEC N10  N10  N 0 1 Y N N 17.338 4.107 15.666 -0.274 0.933  -0.003 N10  ZEC 11 
ZEC C5   C5   C 0 1 Y N N 17.665 5.224 14.959 1.062  0.734  0.007  C5   ZEC 12 
ZEC C4   C4   C 0 1 Y N N 18.950 5.658 14.657 2.091  1.705  0.008  C4   ZEC 13 
ZEC C3   C3   C 0 1 Y N N 19.023 6.833 13.907 3.399  1.337  0.012  C3   ZEC 14 
ZEC HO1  HO1  H 0 1 N N N 18.110 9.460 13.322 5.370  -0.414 -0.906 HO1  ZEC 15 
ZEC H7   H7   H 0 1 N N N 15.717 7.650 13.491 3.078  -2.029 0.017  H7   ZEC 16 
ZEC H141 1H14 H 0 0 N N N 16.589 1.101 16.533 -2.638 2.309  -0.007 H141 ZEC 17 
ZEC H142 2H14 H 0 0 N N N 15.812 1.433 15.137 -4.260 1.873  -0.015 H142 ZEC 18 
ZEC H4   H4   H 0 1 N N N 19.831 5.123 14.980 1.833  2.754  0.006  H4   ZEC 19 
ZEC H3   H3   H 0 1 N N N 19.999 7.210 13.641 4.162  2.102  0.012  H3   ZEC 20 
# 
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 
ZEC O1  C2   SING N N 1  
ZEC O1  HO1  SING N N 2  
ZEC C2  C7   DOUB Y N 3  
ZEC C2  C3   SING Y N 4  
ZEC C7  C6   SING Y N 5  
ZEC C7  H7   SING N N 6  
ZEC C6  S8   SING Y N 7  
ZEC C6  C5   DOUB Y N 8  
ZEC S8  C9   SING Y N 9  
ZEC C9  S11  SING N N 10 
ZEC C9  N10  DOUB Y N 11 
ZEC S11 N14  SING N N 12 
ZEC S11 O13  DOUB N N 13 
ZEC S11 O12  DOUB N N 14 
ZEC N14 H141 SING N N 15 
ZEC N14 H142 SING N N 16 
ZEC N10 C5   SING Y N 17 
ZEC C5  C4   SING Y N 18 
ZEC C4  C3   DOUB Y N 19 
ZEC C4  H4   SING N N 20 
ZEC C3  H3   SING N N 21 
# 
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 
ZEC SMILES           ACDLabs              10.04 O=S(=O)(c1nc2ccc(O)cc2s1)N                                                            
ZEC InChI            InChI                1.02b InChI=1/C7H6N2O3S2/c8-14(11,12)7-9-5-2-1-4(10)3-6(5)13-7/h1-3,10H,(H2,8,11,12)/f/h8H2 
ZEC InChIKey         InChI                1.02b NOOBQTYVTDBXTL-FSHFIPFOCO                                                             
ZEC SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)c1sc2cc(O)ccc2n1                                                          
ZEC SMILES           CACTVS               3.341 N[S](=O)(=O)c1sc2cc(O)ccc2n1                                                          
ZEC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1O)sc(n2)S(=O)(=O)N                                                          
ZEC SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1O)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 
ZEC "SYSTEMATIC NAME" ACDLabs              10.04 6-hydroxy-1,3-benzothiazole-2-sulfonamide 
ZEC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-hydroxy-1,3-benzothiazole-2-sulfonamide 
# 
