data_AZM
# 
_chem_comp.id                                    AZM 
_chem_comp.name                                  5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H6 N4 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        222.245 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AZM 
_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        1AZM 
_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 
AZM C1   C1   C 0 1 Y N N 34.763 17.193 -17.938 0.032  -0.000 -1.065 C1   AZM 1  
AZM C2   C2   C 0 1 Y N N 34.437 16.448 -20.145 -0.339 -0.000 1.540  C2   AZM 2  
AZM C3   C3   C 0 1 N N N 32.939 14.771 -20.994 0.211  -0.000 3.847  C3   AZM 3  
AZM C4   C4   C 0 1 N N N 32.451 14.002 -22.139 -0.205 -0.000 5.295  C4   AZM 4  
AZM N1   N1   N 0 1 N N N 36.491 17.630 -15.961 1.576  -0.000 -3.347 N1   AZM 5  
AZM N2   N2   N 0 1 Y N N 35.066 17.627 -20.043 0.873  0.005  1.013  N2   AZM 6  
AZM N3   N3   N 0 1 Y N N 35.188 18.071 -18.767 1.056  -0.000 -0.235 N3   AZM 7  
AZM N4   N4   N 0 1 N N N 33.759 15.835 -21.214 -0.724 -0.000 2.877  N4   AZM 8  
AZM O1   O1   O 0 1 N N N 34.672 16.010 -15.723 -0.527 -1.262 -3.204 O1   AZM 9  
AZM O2   O2   O 0 1 N N N 34.171 18.417 -15.693 -0.527 1.262  -3.205 O2   AZM 10 
AZM O3   O3   O 0 1 N N N 32.582 14.429 -19.863 1.388  -0.001 3.555  O3   AZM 11 
AZM S1   S1   S 0 1 N N N 34.954 17.373 -16.193 0.004  -0.000 -2.827 S1   AZM 12 
AZM S2   S2   S 0 1 Y N N 34.048 15.811 -18.609 -1.320 0.000  0.104  S2   AZM 13 
AZM H41  1H4  H 0 1 N N N 31.779 13.130 -21.958 0.681  -0.001 5.929  H41  AZM 14 
AZM H42  2H4  H 0 1 N N N 31.951 14.698 -22.852 -0.799 0.889  5.502  H42  AZM 15 
AZM H43  3H4  H 0 1 N N N 33.325 13.662 -22.742 -0.800 -0.890 5.502  H43  AZM 16 
AZM HN11 1HN1 H 0 0 N N N 36.601 17.734 -14.952 1.772  -0.001 -4.297 HN11 AZM 17 
AZM HN12 2HN1 H 0 0 N N N 36.860 18.415 -16.496 2.300  -0.001 -2.702 HN12 AZM 18 
AZM HN4  HN4  H 0 1 N N N 33.864 16.170 -22.171 -1.665 0.000  3.110  HN4  AZM 19 
# 
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 
AZM C1 N3   DOUB Y N 1  
AZM C1 S1   SING N N 2  
AZM C1 S2   SING Y N 3  
AZM C2 N2   DOUB Y N 4  
AZM C2 N4   SING N N 5  
AZM C2 S2   SING Y N 6  
AZM C3 C4   SING N N 7  
AZM C3 N4   SING N N 8  
AZM C3 O3   DOUB N N 9  
AZM C4 H41  SING N N 10 
AZM C4 H42  SING N N 11 
AZM C4 H43  SING N N 12 
AZM N1 S1   SING N N 13 
AZM N1 HN11 SING N N 14 
AZM N1 HN12 SING N N 15 
AZM N2 N3   SING Y N 16 
AZM N4 HN4  SING N N 17 
AZM O1 S1   DOUB N N 18 
AZM O2 S1   DOUB N N 19 
# 
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 
AZM SMILES           ACDLabs              10.04 O=S(=O)(c1nnc(s1)NC(=O)C)N                                                               
AZM InChI            InChI                1.02b InChI=1/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)/f/h6H,5H2 
AZM InChIKey         InChI                1.02b BZKPWHYZMXOIDC-WQDBGGICCO                                                                
AZM SMILES_CANONICAL CACTVS               3.341 CC(=O)Nc1sc(nn1)[S](N)(=O)=O                                                             
AZM SMILES           CACTVS               3.341 CC(=O)Nc1sc(nn1)[S](N)(=O)=O                                                             
AZM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)Nc1nnc(s1)S(=O)(=O)N                                                               
AZM SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)Nc1nnc(s1)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 
AZM "SYSTEMATIC NAME" ACDLabs              10.04 N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide  
AZM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)ethanamide 
# 
