data_GBD
# 
_chem_comp.id                                    GBD 
_chem_comp.name                                  "4-HYDROXY-1,2,5-THIADIAZOLE-3-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H2 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-04-23 
_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                        146.125 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GBD 
_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        1T26 
_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 
GBD O13 O13 O 0 1 N N N 24.049 21.386 3.075 1.498  -0.010 2.282  O13 GBD 1  
GBD C1  C1  C 0 1 N N N 25.179 20.956 2.925 0.295  0.005  1.676  C1  GBD 2  
GBD O11 O11 O 0 1 N N N 26.038 21.577 2.129 -0.720 0.018  2.342  O11 GBD 3  
GBD C3  C3  C 0 1 Y N N 25.630 19.713 3.594 0.211  0.005  0.204  C3  GBD 4  
GBD N2  N2  N 0 1 Y N N 26.511 18.828 3.128 1.294  -0.010 -0.551 N2  GBD 5  
GBD S1  S1  S 0 1 Y N N 26.615 17.516 4.124 0.766  -0.004 -2.035 S1  GBD 6  
GBD C4  C4  C 0 1 Y N N 25.149 19.251 4.916 -1.014 0.015  -0.458 C4  GBD 7  
GBD O4  O4  O 0 1 N N N 24.170 19.987 5.743 -2.205 0.029  0.193  O4  GBD 8  
GBD N5  N5  N 0 1 Y N N 25.675 18.107 5.345 -0.917 0.018  -1.771 N5  GBD 9  
GBD H13 H13 H 0 1 N N N 23.433 20.940 3.645 1.553  -0.010 3.247  H13 GBD 10 
GBD HO4 HO4 H 0 1 N N N 23.861 19.690 6.591 -2.463 -0.893 0.324  HO4 GBD 11 
# 
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 
GBD O13 C1  SING N N 1  
GBD O13 H13 SING N N 2  
GBD C1  O11 DOUB N N 3  
GBD C1  C3  SING N N 4  
GBD C3  N2  DOUB Y N 5  
GBD C3  C4  SING Y N 6  
GBD N2  S1  SING Y N 7  
GBD S1  N5  SING Y N 8  
GBD C4  O4  SING N N 9  
GBD C4  N5  DOUB Y N 10 
GBD O4  HO4 SING N N 11 
# 
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 
GBD SMILES           ACDLabs              10.04 O=C(O)c1nsnc1O                                                 
GBD InChI            InChI                1.02b InChI=1/C3H2N2O3S/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)/f/h6-7H 
GBD InChIKey         InChI                1.02b FVZITYNLUYJDOE-ZDKSUBDRCY                                      
GBD SMILES_CANONICAL CACTVS               3.341 OC(=O)c1nsnc1O                                                 
GBD SMILES           CACTVS               3.341 OC(=O)c1nsnc1O                                                 
GBD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1(c(nsn1)O)C(=O)O                                             
GBD SMILES           "OpenEye OEToolkits" 1.5.0 c1(c(nsn1)O)C(=O)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 
GBD "SYSTEMATIC NAME" ACDLabs              10.04 "4-hydroxy-1,2,5-thiadiazole-3-carboxylic acid" 
GBD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-hydroxy-1,2,5-thiadiazole-3-carboxylic acid" 
# 
