data_V21
# 
_chem_comp.id                                    V21 
_chem_comp.name                                  "3-methylthiobenzimidazo[1,2-c][1,2,3]thiadiazol-7-sulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H8 N4 O2 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-05-29 
_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                        300.380 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     V21 
_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        3HLJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
V21 O12  O12  O 0 1 N N N -5.138 1.129  18.125 -5.066 -0.652 -0.630 O12  V21 1  
V21 S9   S9   S 0 1 N N N -5.677 0.934  16.676 -4.221 0.352  -0.085 S9   V21 2  
V21 O11  O11  O 0 1 N N N -7.234 0.983  16.607 -4.101 1.654  -0.642 O11  V21 3  
V21 N10  N10  N 0 1 N N N -5.051 -0.544 16.086 -4.696 0.558  1.488  N10  V21 4  
V21 C8   C8   C 0 1 Y N N -5.047 2.260  15.662 -2.596 -0.328 -0.055 C8   V21 5  
V21 C13  C13  C 0 1 Y N N -3.650 2.355  15.496 -2.426 -1.707 -0.037 C13  V21 6  
V21 C1   C1   C 0 1 Y N N -3.082 3.374  14.714 -1.177 -2.257 -0.014 C1   V21 7  
V21 C7   C7   C 0 1 Y N N -5.894 3.199  15.027 -1.502 0.513  -0.054 C7   V21 8  
V21 C6   C6   C 0 1 Y N N -5.312 4.224  14.239 -0.225 -0.026 -0.031 C6   V21 9  
V21 C2   C2   C 0 1 Y N N -3.927 4.293  14.094 -0.048 -1.422 -0.008 C2   V21 10 
V21 N5   N5   N 0 1 Y N N -5.804 5.239  13.485 1.050  0.546  -0.024 N5   V21 11 
V21 S15  S15  S 0 1 N N N -6.753 6.856  12.132 3.105  1.689  -0.018 S15  V21 12 
V21 N14  N14  N 0 1 N N N -6.968 5.665  13.162 1.547  1.734  -0.037 N14  V21 13 
V21 C16  C16  C 0 1 N N N -5.137 6.821  12.019 3.254  -0.022 0.010  C16  V21 14 
V21 C4   C4   C 0 1 Y N N -4.764 5.837  12.916 1.937  -0.485 0.001  C4   V21 15 
V21 N3   N3   N 0 1 Y N N -3.591 5.325  13.308 1.270  -1.660 0.013  N3   V21 16 
V21 S17  S17  S 0 1 N N N -4.153 7.850  10.977 4.734  -0.976 0.042  S17  V21 17 
V21 C18  C18  C 0 1 N N N -5.193 9.217  10.403 6.035  0.288  0.038  C18  V21 18 
V21 HN10 HN10 H 0 0 N N N -4.929 -0.483 15.095 -4.098 0.312  2.211  HN10 V21 19 
V21 HN1A HN1A H 0 0 N N N -4.169 -0.729 16.520 -5.571 0.926  1.687  HN1A V21 20 
V21 H13  H13  H 0 1 N N N -3.007 1.633  15.978 -3.293 -2.351 -0.042 H13  V21 21 
V21 H1   H1   H 0 1 N N N -2.011 3.444  14.595 -1.058 -3.330 0.000  H1   V21 22 
V21 H7   H7   H 0 1 N N N -6.966 3.136  15.141 -1.639 1.584  -0.072 H7   V21 23 
V21 H18  H18  H 0 1 N N N -5.404 9.896  11.243 5.948  0.896  -0.862 H18  V21 24 
V21 H18A H18A H 0 0 N N N -4.668 9.768  9.609  5.927  0.923  0.917  H18A V21 25 
V21 H18B H18B H 0 0 N N N -6.139 8.817  10.009 7.012  -0.196 0.057  H18B V21 26 
# 
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 
V21 O12 S9   DOUB N N 1  
V21 S9  O11  DOUB N N 2  
V21 S9  N10  SING N N 3  
V21 S9  C8   SING N N 4  
V21 C8  C13  DOUB Y N 5  
V21 C8  C7   SING Y N 6  
V21 C13 C1   SING Y N 7  
V21 C1  C2   DOUB Y N 8  
V21 C7  C6   DOUB Y N 9  
V21 C6  C2   SING Y N 10 
V21 C6  N5   SING Y N 11 
V21 C2  N3   SING Y N 12 
V21 N5  N14  SING N N 13 
V21 N5  C4   SING Y N 14 
V21 S15 N14  DOUB N N 15 
V21 S15 C16  DOUB N N 16 
V21 C16 C4   SING N N 17 
V21 C16 S17  SING N N 18 
V21 C4  N3   DOUB Y N 19 
V21 S17 C18  SING N N 20 
V21 N10 HN10 SING N N 21 
V21 N10 HN1A SING N N 22 
V21 C13 H13  SING N N 23 
V21 C1  H1   SING N N 24 
V21 C7  H7   SING N N 25 
V21 C18 H18  SING N N 26 
V21 C18 H18A SING N N 27 
V21 C18 H18B SING N N 28 
# 
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 
V21 SMILES_CANONICAL CACTVS               3.341 "CSC1=[S]=Nn2c3cc(ccc3nc12)[S](N)(=O)=O"                                                          
V21 SMILES           CACTVS               3.341 "CSC1=[S]=Nn2c3cc(ccc3nc12)[S](N)(=O)=O"                                                          
V21 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CSC1=S=Nn2c1nc3c2cc(cc3)S(=O)(=O)N"                                                              
V21 SMILES           "OpenEye OEToolkits" 1.5.0 "CSC1=S=Nn2c1nc3c2cc(cc3)S(=O)(=O)N"                                                              
V21 InChI            InChI                1.03  "InChI=1S/C9H8N4O2S3/c1-16-9-8-11-6-3-2-5(18(10,14)15)4-7(6)13(8)12-17-9/h2-4H,1H3,(H2,10,14,15)" 
V21 InChIKey         InChI                1.03  RQMLRBLXFGMTFD-UHFFFAOYSA-N                                                                       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
V21 "Create component"     2009-05-29 PDBJ 
V21 "Modify aromatic_flag" 2011-06-04 RCSB 
V21 "Modify descriptor"    2011-06-04 RCSB 
# 
