data_BL0
# 
_chem_comp.id                                    BL0 
_chem_comp.name                                  1-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]methanesulfonamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H10 N4 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2-N,N-Dimethylamino-1,3,4-thiadiazole-5-methanesulfonamide 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-11 
_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                        222.288 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BL0 
_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        3BL0 
_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 
BL0 CA1  CA1  C 0 1 N N N -4.375 7.449  12.484 -4.399 1.038  0.599  CA1  BL0 1  
BL0 NA1  NA1  N 0 1 N N N -5.299 6.427  12.995 -3.498 -0.073 0.283  NA1  BL0 2  
BL0 CA2  CA2  C 0 1 N N N -6.751 6.638  12.906 -3.985 -1.453 0.353  CA2  BL0 3  
BL0 CA3  CA3  C 0 1 Y N N -4.822 5.303  13.523 -2.184 0.181  -0.081 CA3  BL0 4  
BL0 SA1  SA1  S 0 1 Y N N -5.781 4.044  14.172 -0.967 -1.026 -0.499 SA1  BL0 5  
BL0 NA2  NA2  N 0 1 Y N N -3.522 5.023  13.678 -1.628 1.355  -0.181 NA2  BL0 6  
BL0 NA3  NA3  N 0 1 Y N N -3.234 3.795  14.252 -0.416 1.400  -0.527 NA3  BL0 7  
BL0 CA4  CA4  C 0 1 Y N N -4.382 3.288  15.038 0.190  0.281  -0.759 CA4  BL0 8  
BL0 CA5  CA5  C 0 1 N N N -4.436 1.762  14.938 1.628  0.123  -1.183 CA5  BL0 9  
BL0 SA2  SA2  S 0 1 N N N -5.285 0.981  16.358 2.677  -0.033 0.289  SA2  BL0 10 
BL0 OA1  OA1  O 0 1 N N N -6.724 1.403  16.374 2.427  -1.264 0.953  OA1  BL0 11 
BL0 NA4  NA4  N 0 1 N N N -5.196 -0.640 16.220 4.211  -0.199 -0.314 NA4  BL0 12 
BL0 OA2  OA2  O 0 1 N N N -4.624 1.411  17.634 2.714  1.193  1.007  OA2  BL0 13 
BL0 HA1  HA1  H 0 1 N N N -4.144 8.168  13.284 -4.489 1.691  -0.270 HA1  BL0 14 
BL0 HA1A HA1A H 0 0 N N N -3.446 6.967  12.145 -5.382 0.646  0.861  HA1A BL0 15 
BL0 HA1B HA1B H 0 0 N N N -4.843 7.977  11.640 -3.998 1.604  1.439  HA1B BL0 16 
BL0 HA2  HA2  H 0 1 N N N -7.177 6.691  13.919 -4.389 -1.745 -0.617 HA2  BL0 17 
BL0 HA2A HA2A H 0 0 N N N -6.953 7.580  12.374 -3.161 -2.116 0.618  HA2A BL0 18 
BL0 HA2B HA2B H 0 0 N N N -7.210 5.802  12.358 -4.767 -1.525 1.109  HA2B BL0 19 
BL0 HA5  HA5  H 0 1 N N N -4.981 1.495  14.020 1.729  -0.772 -1.797 HA5  BL0 20 
BL0 HA5A HA5A H 0 0 N N N -3.399 1.394  14.930 1.935  0.996  -1.758 HA5A BL0 21 
BL0 HNA4 HNA4 H 0 0 N N N -5.178 -0.892 15.252 4.359  -0.194 -1.272 HNA4 BL0 22 
BL0 HNAA HNAA H 0 0 N N N -4.362 -0.967 16.665 4.962  -0.300 0.292  HNAA BL0 23 
# 
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 
BL0 CA1 NA1  SING N N 1  
BL0 CA1 HA1  SING N N 2  
BL0 CA1 HA1A SING N N 3  
BL0 CA1 HA1B SING N N 4  
BL0 NA1 CA3  SING N N 5  
BL0 CA2 NA1  SING N N 6  
BL0 CA2 HA2  SING N N 7  
BL0 CA2 HA2A SING N N 8  
BL0 CA2 HA2B SING N N 9  
BL0 CA3 NA2  DOUB Y N 10 
BL0 CA3 SA1  SING Y N 11 
BL0 SA1 CA4  SING Y N 12 
BL0 NA2 NA3  SING Y N 13 
BL0 NA3 CA4  DOUB Y N 14 
BL0 CA5 CA4  SING N N 15 
BL0 CA5 SA2  SING N N 16 
BL0 CA5 HA5  SING N N 17 
BL0 CA5 HA5A SING N N 18 
BL0 SA2 OA1  DOUB N N 19 
BL0 SA2 OA2  DOUB N N 20 
BL0 NA4 SA2  SING N N 21 
BL0 NA4 HNA4 SING N N 22 
BL0 NA4 HNAA SING N N 23 
# 
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 
BL0 SMILES           ACDLabs              10.04 O=S(=O)(N)Cc1nnc(s1)N(C)C                                                           
BL0 InChI            InChI                1.02b InChI=1/C5H10N4O2S2/c1-9(2)5-8-7-4(12-5)3-13(6,10)11/h3H2,1-2H3,(H2,6,10,11)/f/h6H2 
BL0 InChIKey         InChI                1.02b HZGQWVQLUYIYQA-MDVJYLRGCC                                                           
BL0 SMILES_CANONICAL CACTVS               3.341 CN(C)c1sc(C[S](N)(=O)=O)nn1                                                         
BL0 SMILES           CACTVS               3.341 CN(C)c1sc(C[S](N)(=O)=O)nn1                                                         
BL0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)c1nnc(s1)CS(=O)(=O)N                                                           
BL0 SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)c1nnc(s1)CS(=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 
BL0 "SYSTEMATIC NAME" ACDLabs              10.04 1-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]methanesulfonamide 
BL0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (5-dimethylamino-1,3,4-thiadiazol-2-yl)methanesulfonamide     
# 
