data_5DS
# 
_chem_comp.id                                    5DS 
_chem_comp.name                                  "(R)-1-AMINO-1-[5-(DIMETHYLAMINO)-1,3,4-THIADIAZOL-2-YL]METHANESULFONAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H11 N5 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-10 
_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                        237.303 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5DS 
_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        ? 
_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 
5DS C1   C1   C 0 1 N N N -3.534 6.719  12.375 4.493  1.562  -0.201 C1   5DS 1  
5DS N1   N1   N 0 1 N N N -3.355 5.984  13.604 3.826  0.260  -0.134 N1   5DS 2  
5DS C2   C2   C 0 1 N N N -2.449 6.353  14.646 4.610  -0.972 -0.259 C2   5DS 3  
5DS C3   C3   C 0 1 Y N N -4.117 4.823  13.792 2.453  0.192  0.049  C3   5DS 4  
5DS S1   S1   S 0 1 Y N N -3.389 3.599  14.805 1.375  -1.233 0.170  S1   5DS 5  
5DS N2   N2   N 0 1 Y N N -4.519 4.034  12.651 1.562  1.165  0.190  N2   5DS 6  
5DS N3   N3   N 0 1 Y N N -4.844 2.692  12.935 0.334  0.923  0.346  N3   5DS 7  
5DS C4   C4   C 0 1 Y N N -4.585 2.383  14.288 -0.141 -0.305 0.389  C4   5DS 8  
5DS C5   C5   C 0 1 N N R -4.277 1.024  14.775 -1.556 -0.791 0.570  C5   5DS 9  
5DS N4   N4   N 0 1 N N N -4.147 0.085  13.710 -1.727 -2.072 -0.128 N4   5DS 10 
5DS S2   S2   S 0 1 N N N -5.171 0.608  16.185 -2.707 0.431  -0.117 S2   5DS 11 
5DS O2   O2   O 0 1 N N N -6.494 1.117  16.275 -2.641 0.472  -1.536 O2   5DS 12 
5DS O3   O3   O 0 1 N N N -4.549 1.130  17.317 -2.749 1.612  0.672  O3   5DS 13 
5DS N5   N5   N 0 1 N N N -5.040 -0.739 16.548 -4.190 -0.250 0.162  N5   5DS 14 
5DS H11  1H1  H 0 1 N N N -4.471 6.403  11.893 5.563  1.415  -0.347 H11  5DS 15 
5DS H12  2H1  H 0 1 N N N -2.688 6.518  11.701 4.088  2.135  -1.036 H12  5DS 16 
5DS H13  3H1  H 0 1 N N N -3.580 7.796  12.595 4.324  2.106  0.728  H13  5DS 17 
5DS H21  1H2  H 0 1 N N N -2.456 5.580  15.428 5.662  -0.721 -0.395 H21  5DS 18 
5DS H22  2H2  H 0 1 N N N -2.760 7.315  15.078 4.493  -1.570 0.645  H22  5DS 19 
5DS H23  3H2  H 0 1 N N N -1.434 6.448  14.233 4.257  -1.541 -1.119 H23  5DS 20 
5DS H5   H5   H 0 1 N N N -3.258 0.992  15.187 -1.760 -0.925 1.632  H5   5DS 21 
5DS HN41 1HN4 H 0 0 N N N -3.303 -0.439 13.829 -2.706 -2.306 -0.068 HN41 5DS 22 
5DS HN42 2HN4 H 0 0 N N N -4.117 0.572  12.837 -1.528 -1.900 -1.102 HN42 5DS 23 
5DS HN51 1HN5 H 0 0 N N N -4.196 -0.863 17.070 -4.253 -1.112 0.603  HN51 5DS 24 
5DS HN52 2HN5 H 0 0 N N N -5.009 -1.305 15.724 -4.996 0.212  -0.117 HN52 5DS 25 
# 
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 
5DS C1 N1   SING N N 1  
5DS C1 H11  SING N N 2  
5DS C1 H12  SING N N 3  
5DS C1 H13  SING N N 4  
5DS N1 C2   SING N N 5  
5DS N1 C3   SING N N 6  
5DS C2 H21  SING N N 7  
5DS C2 H22  SING N N 8  
5DS C2 H23  SING N N 9  
5DS C3 S1   SING Y N 10 
5DS C3 N2   DOUB Y N 11 
5DS S1 C4   SING Y N 12 
5DS N2 N3   SING Y N 13 
5DS N3 C4   DOUB Y N 14 
5DS C4 C5   SING N N 15 
5DS C5 N4   SING N N 16 
5DS C5 S2   SING N N 17 
5DS C5 H5   SING N N 18 
5DS N4 HN41 SING N N 19 
5DS N4 HN42 SING N N 20 
5DS S2 O2   DOUB N N 21 
5DS S2 O3   DOUB N N 22 
5DS S2 N5   SING N N 23 
5DS N5 HN51 SING N N 24 
5DS N5 HN52 SING N N 25 
# 
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 
5DS SMILES           ACDLabs              10.04 "O=S(=O)(N)C(c1nnc(s1)N(C)C)N"                                                                  
5DS SMILES_CANONICAL CACTVS               3.341 "CN(C)c1sc(nn1)[C@H](N)[S](N)(=O)=O"                                                            
5DS SMILES           CACTVS               3.341 "CN(C)c1sc(nn1)[CH](N)[S](N)(=O)=O"                                                             
5DS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)c1nnc(s1)[C@H](N)S(=O)(=O)N"                                                              
5DS SMILES           "OpenEye OEToolkits" 1.5.0 "CN(C)c1nnc(s1)C(N)S(=O)(=O)N"                                                                  
5DS InChI            InChI                1.03  "InChI=1S/C5H11N5O2S2/c1-10(2)5-9-8-4(13-5)3(6)14(7,11)12/h3H,6H2,1-2H3,(H2,7,11,12)/t3-/m1/s1" 
5DS InChIKey         InChI                1.03  PBUMATDKSRINDG-GSVOUGTGSA-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 
5DS "SYSTEMATIC NAME" ACDLabs              10.04 "(R)-1-amino-1-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]methanesulfonamide" 
5DS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(R)-amino-(5-dimethylamino-1,3,4-thiadiazol-2-yl)methanesulfonamide"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5DS "Create component"  2005-11-10 RCSB 
5DS "Modify descriptor" 2011-06-04 RCSB 
# 
