data_DBT
# 
_chem_comp.id                                    DBT 
_chem_comp.name                                  5-HEPTYL-6-HYDROXY-1,3-BENZOTHIAZOLE-4,7-DIONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-05-30 
_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                        279.355 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DBT 
_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        1P84 
_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 
DBT O6   O6   O 0 1 N N N -18.254 34.698 -19.945 2.607  -0.476 -0.259 O6   DBT 1  
DBT C6   C6   C 0 1 N N N -18.092 34.166 -18.685 1.463  -0.375 -0.975 C6   DBT 2  
DBT C5   C5   C 0 1 N N N -17.987 34.938 -17.584 0.286  -0.748 -0.433 C5   DBT 3  
DBT C4   C4   C 0 1 N N N -17.807 34.349 -16.208 -0.965 -0.656 -1.184 C4   DBT 4  
DBT O4   O4   O 0 1 N N N -17.716 35.065 -15.240 -2.005 -1.007 -0.662 O4   DBT 5  
DBT C4A  C4A  C 0 1 Y N N -17.760 32.893 -16.146 -0.980 -0.130 -2.583 C4A  DBT 6  
DBT C7A  C7A  C 0 1 Y N N -17.862 32.112 -17.283 0.252  0.248  -3.118 C7A  DBT 7  
DBT S1   S1   S 0 1 Y N N -17.766 30.418 -16.930 -0.194 0.791  -4.748 S1   DBT 8  
DBT C2   C2   C 0 1 Y N N -17.593 30.859 -15.270 -1.900 0.494  -4.618 C2   DBT 9  
DBT N3   N3   N 0 1 Y N N -17.601 32.170 -14.978 -2.020 0.023  -3.401 N3   DBT 10 
DBT C7   C7   C 0 1 N N N -18.034 32.666 -18.594 1.491  0.148  -2.368 C7   DBT 11 
DBT O7   O7   O 0 1 N N N -18.135 32.045 -19.628 2.542  0.489  -2.874 O7   DBT 12 
DBT C8   C8   C 0 1 N N N -18.046 36.435 -17.600 0.261  -1.278 0.976  C8   DBT 13 
DBT C9   C9   C 0 1 N N N -16.850 37.094 -18.217 0.058  -0.118 1.953  C9   DBT 14 
DBT C10  C10  C 0 1 N N N -17.162 38.581 -18.350 0.032  -0.656 3.385  C10  DBT 15 
DBT C11  C11  C 0 1 N N N -16.373 39.393 -17.349 -0.170 0.502  4.363  C11  DBT 16 
DBT C12  C12  C 0 1 N N N -16.607 40.859 -17.576 -0.196 -0.035 5.794  C12  DBT 17 
DBT C13  C13  C 0 1 N N N -15.285 41.616 -17.481 -0.399 1.124  6.772  C13  DBT 18 
DBT C14  C14  C 0 1 N N N -15.519 43.133 -17.437 -0.425 0.585  8.204  C14  DBT 19 
DBT HO6  HO6  H 0 1 N N N -18.328 34.154 -20.720 3.322  -0.159 -0.828 HO6  DBT 20 
DBT H2   H2   H 0 1 N N N -17.470 30.270 -14.345 -2.671 0.658  -5.357 H2   DBT 21 
DBT H81  1H8  H 0 1 N N N -18.981 36.782 -18.097 1.206  -1.776 1.194  H81  DBT 22 
DBT H82  2H8  H 0 1 N N N -18.219 36.828 -16.571 -0.557 -1.990 1.082  H82  DBT 23 
DBT H91  1H9  H 0 1 N N N -15.907 36.896 -17.655 -0.886 0.379  1.735  H91  DBT 24 
DBT H92  2H9  H 0 1 N N N -16.545 36.626 -19.182 0.876  0.593  1.847  H92  DBT 25 
DBT H101 1H10 H 0 0 N N N -16.999 38.943 -19.392 0.977  -1.154 3.603  H101 DBT 26 
DBT H102 2H10 H 0 0 N N N -18.256 38.780 -18.269 -0.786 -1.368 3.491  H102 DBT 27 
DBT H111 1H11 H 0 0 N N N -16.596 39.092 -16.298 -1.115 1.000  4.144  H111 DBT 28 
DBT H112 2H11 H 0 0 N N N -15.288 39.136 -17.365 0.648  1.214  4.257  H112 DBT 29 
DBT H121 1H12 H 0 0 N N N -17.133 41.054 -18.539 0.748  -0.533 6.013  H121 DBT 30 
DBT H122 2H12 H 0 0 N N N -17.377 41.272 -16.883 -1.014 -0.747 5.900  H122 DBT 31 
DBT H131 1H13 H 0 0 N N N -14.674 41.269 -16.614 -1.344 1.622  6.554  H131 DBT 32 
DBT H132 2H13 H 0 0 N N N -14.588 41.331 -18.304 0.419  1.836  6.666  H132 DBT 33 
DBT H141 1H14 H 0 0 N N N -14.553 43.686 -17.367 -0.569 1.412  8.900  H141 DBT 34 
DBT H142 2H14 H 0 0 N N N -16.129 43.479 -18.303 -1.243 -0.126 8.309  H142 DBT 35 
DBT H143 3H14 H 0 0 N N N -16.215 43.417 -16.613 0.519  0.088  8.422  H143 DBT 36 
# 
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 
DBT O6  C6   SING N N 1  
DBT O6  HO6  SING N N 2  
DBT C6  C5   DOUB N N 3  
DBT C6  C7   SING N N 4  
DBT C5  C4   SING N N 5  
DBT C5  C8   SING N N 6  
DBT C4  O4   DOUB N N 7  
DBT C4  C4A  SING N N 8  
DBT C4A C7A  DOUB Y N 9  
DBT C4A N3   SING Y N 10 
DBT C7A S1   SING Y N 11 
DBT C7A C7   SING N N 12 
DBT S1  C2   SING Y N 13 
DBT C2  N3   DOUB Y N 14 
DBT C2  H2   SING N N 15 
DBT C7  O7   DOUB N N 16 
DBT C8  C9   SING N N 17 
DBT C8  H81  SING N N 18 
DBT C8  H82  SING N N 19 
DBT C9  C10  SING N N 20 
DBT C9  H91  SING N N 21 
DBT C9  H92  SING N N 22 
DBT C10 C11  SING N N 23 
DBT C10 H101 SING N N 24 
DBT C10 H102 SING N N 25 
DBT C11 C12  SING N N 26 
DBT C11 H111 SING N N 27 
DBT C11 H112 SING N N 28 
DBT C12 C13  SING N N 29 
DBT C12 H121 SING N N 30 
DBT C12 H122 SING N N 31 
DBT C13 C14  SING N N 32 
DBT C13 H131 SING N N 33 
DBT C13 H132 SING N N 34 
DBT C14 H141 SING N N 35 
DBT C14 H142 SING N N 36 
DBT C14 H143 SING N N 37 
# 
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 
DBT SMILES           ACDLabs              10.04 "O=C2c1scnc1C(=O)C(=C2O)CCCCCCC"                                                             
DBT SMILES_CANONICAL CACTVS               3.341 "CCCCCCCC1=C(O)C(=O)c2scnc2C1=O"                                                             
DBT SMILES           CACTVS               3.341 "CCCCCCCC1=C(O)C(=O)c2scnc2C1=O"                                                             
DBT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCC1=C(C(=O)c2c(ncs2)C1=O)O"                                                           
DBT SMILES           "OpenEye OEToolkits" 1.5.0 "CCCCCCCC1=C(C(=O)c2c(ncs2)C1=O)O"                                                           
DBT InChI            InChI                1.03  "InChI=1S/C14H17NO3S/c1-2-3-4-5-6-7-9-11(16)10-14(19-8-15-10)13(18)12(9)17/h8,17H,2-7H2,1H3" 
DBT InChIKey         InChI                1.03  CAPIRLKYURUNFL-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 
DBT "SYSTEMATIC NAME" ACDLabs              10.04 5-heptyl-6-hydroxy-1,3-benzothiazole-4,7-dione 
DBT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-heptyl-6-hydroxy-1,3-benzothiazole-4,7-dione 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DBT "Create component"  2003-05-30 RCSB 
DBT "Modify descriptor" 2011-06-04 RCSB 
# 
