data_1CN
# 
_chem_comp.id                                    1CN 
_chem_comp.name                                  5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1,3,4-THIADIAZOLE-2-SULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H7 Cl F N5 O4 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-07-19 
_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                        387.819 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1CN 
_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        2HOC 
_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 
1CN S1   S1   S  0 1 N N N -5.720 0.818  16.614 4.588  0.862  -0.309 S1   1CN 1  
1CN O1   O1   O  0 1 N N N -7.114 0.935  16.562 4.547  1.442  -1.605 O1   1CN 2  
1CN O2   O2   O  0 1 N N N -5.254 1.025  17.942 5.598  -0.017 0.168  O2   1CN 3  
1CN N1   N1   N  0 1 N N N -5.288 -0.613 16.132 4.558  2.132  0.754  N1   1CN 4  
1CN N2   N2   N  0 1 Y N N -3.722 2.348  15.435 2.047  0.222  0.671  N2   1CN 5  
1CN N3   N3   N  0 1 Y N N -3.528 3.448  14.602 1.017  -0.506 0.676  N3   1CN 6  
1CN S2   S2   S  0 1 Y N N -5.964 3.376  15.047 2.473  -1.472 -0.976 S2   1CN 7  
1CN C1   C1   C  0 1 Y N N -5.008 2.037  15.508 3.068  -0.012 -0.128 C1   1CN 8  
1CN C2   C2   C  0 1 Y N N -4.694 3.988  14.207 0.903  -1.562 -0.119 C2   1CN 9  
1CN N4   N4   N  0 1 N N N -4.922 5.284  13.907 -0.135 -2.472 -0.252 N4   1CN 10 
1CN S3   S3   S  0 1 N N N -4.408 6.046  12.869 -1.495 -2.318 0.682  S3   1CN 11 
1CN O3   O3   O  0 1 N N N -5.436 6.745  12.221 -2.370 -3.357 0.263  O3   1CN 12 
1CN O4   O4   O  0 1 N N N -3.721 5.178  11.916 -1.031 -2.119 2.010  O4   1CN 13 
1CN C4   C4   C  0 1 Y N N -3.041 7.316  14.954 -3.229 -0.810 -0.791 C4   1CN 14 
1CN C8   C8   C  0 1 Y N N -2.375 8.007  12.668 -1.958 0.365  0.867  C8   1CN 15 
1CN C5   C5   C  0 1 Y N N -2.249 8.341  15.506 -3.850 0.370  -1.156 C5   1CN 16 
1CN C7   C7   C  0 1 Y N N -1.453 9.175  14.650 -3.524 1.555  -0.506 C7   1CN 17 
1CN C6   C6   C  0 1 Y N N -1.577 9.042  13.210 -2.570 1.550  0.503  C6   1CN 18 
1CN C3   C3   C  0 1 Y N N -3.156 7.157  13.531 -2.284 -0.812 0.219  C3   1CN 19 
1CN F    F    F  0 1 N N N -2.165 8.432  16.804 -4.773 0.371  -2.143 F    1CN 20 
1CN CL   CL   CL 0 0 N N N -0.747 9.922  12.273 -2.159 3.026  1.318  CL   1CN 21 
1CN N5   N5   N  0 1 N N N -0.615 10.136 15.244 -4.150 2.752  -0.872 N5   1CN 22 
1CN HN11 1HN1 H  0 0 N N N -4.411 -0.854 16.548 3.785  2.269  1.324  HN11 1CN 23 
1CN HN12 2HN1 H  0 0 N N N -5.196 -0.616 15.136 5.313  2.738  0.806  HN12 1CN 24 
1CN HN4  HN4  H  0 1 N N N -5.551 5.762  14.520 -0.066 -3.197 -0.891 HN4  1CN 25 
1CN H4   H4   H  0 1 N N N -3.569 6.640  15.610 -3.481 -1.731 -1.295 H4   1CN 26 
1CN H8   H8   H  0 1 N N N -2.399 7.853  11.599 -1.220 0.359  1.656  H8   1CN 27 
1CN HN51 1HN5 H  0 0 N N N 0.239  10.198 14.728 -4.813 2.755  -1.580 HN51 1CN 28 
1CN HN52 2HN5 H  0 0 N N N -0.416 9.868  16.187 -3.925 3.577  -0.416 HN52 1CN 29 
# 
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 
1CN S1 O1   DOUB N N 1  
1CN S1 O2   DOUB N N 2  
1CN S1 N1   SING N N 3  
1CN S1 C1   SING N N 4  
1CN N1 HN11 SING N N 5  
1CN N1 HN12 SING N N 6  
1CN N2 N3   SING Y N 7  
1CN N2 C1   DOUB Y N 8  
1CN N3 C2   DOUB Y N 9  
1CN S2 C1   SING Y N 10 
1CN S2 C2   SING Y N 11 
1CN C2 N4   SING N N 12 
1CN N4 S3   SING N N 13 
1CN N4 HN4  SING N N 14 
1CN S3 O3   DOUB N N 15 
1CN S3 O4   DOUB N N 16 
1CN S3 C3   SING N N 17 
1CN C4 C5   SING Y N 18 
1CN C4 C3   DOUB Y N 19 
1CN C4 H4   SING N N 20 
1CN C8 C6   DOUB Y N 21 
1CN C8 C3   SING Y N 22 
1CN C8 H8   SING N N 23 
1CN C5 C7   DOUB Y N 24 
1CN C5 F    SING N N 25 
1CN C7 C6   SING Y N 26 
1CN C7 N5   SING N N 27 
1CN C6 CL   SING N N 28 
1CN N5 HN51 SING N N 29 
1CN N5 HN52 SING N N 30 
# 
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 
1CN SMILES           ACDLabs              10.04 O=S(=O)(c1nnc(s1)NS(=O)(=O)c2cc(F)c(N)c(Cl)c2)N                                                                                   
1CN InChI            InChI                1.02b InChI=1/C8H7ClFN5O4S3/c9-4-1-3(2-5(10)6(4)11)22(18,19)15-7-13-14-8(20-7)21(12,16)17/h1-2H,11H2,(H,13,15)(H2,12,16,17)/f/h15H,12H2 
1CN InChIKey         InChI                1.02b HOLJYLOVIHBQHO-BPHJGAPSCO                                                                                                         
1CN SMILES_CANONICAL CACTVS               3.341 Nc1c(F)cc(cc1Cl)[S](=O)(=O)Nc2sc(nn2)[S](N)(=O)=O                                                                                 
1CN SMILES           CACTVS               3.341 Nc1c(F)cc(cc1Cl)[S](=O)(=O)Nc2sc(nn2)[S](N)(=O)=O                                                                                 
1CN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(cc(c(c1F)N)Cl)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N                                                                                   
1CN SMILES           "OpenEye OEToolkits" 1.5.0 c1c(cc(c(c1F)N)Cl)S(=O)(=O)Nc2nnc(s2)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 
1CN "SYSTEMATIC NAME" ACDLabs              10.04 5-{[(4-amino-3-chloro-5-fluorophenyl)sulfonyl]amino}-1,3,4-thiadiazole-2-sulfonamide 
1CN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-[(4-amino-3-chloro-5-fluoro-phenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide  
# 
