data_IE2
# 
_chem_comp.id                                    IE2 
_chem_comp.name                                  "4-(7-methylpyrazolo[3',4':4,5]thiopyrano[2,3-b]pyridin-1(4H)-yl)benzenesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 N4 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-03-10 
_chem_comp.pdbx_modified_date                    2012-03-02 
_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                        358.438 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IE2 
_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        3QYK 
_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 
IE2 CAA  CAA  C 0 1 N N N -0.333 2.221  9.513  -2.892 4.466  -0.392 CAA  IE2 1  
IE2 NAB  NAB  N 0 1 N N N -5.342 -0.302 16.206 5.596  -0.338 1.222  NAB  IE2 2  
IE2 OAC  OAC  O 0 1 N N N -5.402 1.182  18.278 4.599  1.820  0.555  OAC  IE2 3  
IE2 OAD  OAD  O 0 1 N N N -7.331 1.151  16.769 5.347  0.182  -1.178 OAD  IE2 4  
IE2 CAE  CAE  C 0 1 Y N N -2.117 2.908  11.238 -1.336 2.535  -0.655 CAE  IE2 5  
IE2 CAF  CAF  C 0 1 Y N N -5.352 4.606  15.181 0.858  -0.222 0.800  CAF  IE2 6  
IE2 CAG  CAG  C 0 1 Y N N -3.104 3.689  15.312 1.577  -1.797 -0.867 CAG  IE2 7  
IE2 CAH  CAH  C 0 1 Y N N -6.024 3.527  15.782 2.129  0.316  0.836  CAH  IE2 8  
IE2 CAI  CAI  C 0 1 Y N N -3.742 2.568  15.906 2.846  -1.254 -0.827 CAI  IE2 9  
IE2 CAJ  CAJ  C 0 1 Y N N -2.589 3.802  12.212 -1.068 1.176  -0.591 CAJ  IE2 10 
IE2 CAK  CAK  C 0 1 Y N N -2.438 7.770  14.630 -2.337 -3.321 -0.123 CAK  IE2 11 
IE2 CAL  CAL  C 0 1 N N N -0.667 7.753  12.686 -4.357 -1.677 -0.210 CAL  IE2 12 
IE2 NAM  NAM  N 0 1 Y N N -3.265 6.879  15.187 -1.031 -3.197 -0.082 NAM  IE2 13 
IE2 NAN  NAN  N 0 1 Y N N -0.148 4.230  10.913 -3.536 2.165  0.098  NAN  IE2 14 
IE2 SAO  SAO  S 0 1 N N N 0.449  6.426  12.109 -4.631 -0.183 0.771  SAO  IE2 15 
IE2 CAP  CAP  C 0 1 Y N N -0.901 3.147  10.598 -2.593 2.992  -0.307 CAP  IE2 16 
IE2 CAQ  CAQ  C 0 1 Y N N -3.947 4.777  14.940 0.577  -1.282 -0.052 CAQ  IE2 17 
IE2 CAR  CAR  C 0 1 Y N N -5.151 2.459  16.116 3.122  -0.199 0.023  CAR  IE2 18 
IE2 CAS  CAS  C 0 1 Y N N -1.804 7.253  13.593 -2.900 -2.052 -0.161 CAS  IE2 19 
IE2 CAT  CAT  C 0 1 Y N N -1.855 4.940  12.590 -2.088 0.322  -0.176 CAT  IE2 20 
IE2 CAU  CAU  C 0 1 Y N N -0.642 5.058  11.859 -3.334 0.856  0.188  CAU  IE2 21 
IE2 CAV  CAV  C 0 1 Y N N -2.284 5.942  13.496 -1.878 -1.137 -0.141 CAV  IE2 22 
IE2 NAW  NAW  N 0 1 Y N N -3.157 5.817  14.506 -0.711 -1.830 -0.090 NAW  IE2 23 
IE2 SAX  SAX  S 0 1 N N N -5.886 1.051  16.916 4.743  0.492  0.070  SAX  IE2 24 
IE2 HAA  HAA  H 0 1 N N N 0.632  2.615  9.162  -3.277 4.702  -1.384 HAA  IE2 25 
IE2 HAAA HAAA H 0 0 N N N -0.188 1.214  9.930  -3.637 4.730  0.358  HAAA IE2 26 
IE2 HAAB HAAB H 0 0 N N N -1.037 2.171  8.669  -1.979 5.033  -0.212 HAAB IE2 27 
IE2 HNAB HNAB H 0 0 N N N -5.697 -0.355 15.272 5.171  -1.056 1.717  HNAB IE2 28 
IE2 HNAA HNAA H 0 0 N N N -4.342 -0.287 16.182 6.520  -0.106 1.401  HNAA IE2 29 
IE2 HAE  HAE  H 0 1 N N N -2.697 2.033  10.984 -0.570 3.229  -0.969 HAE  IE2 30 
IE2 HAF  HAF  H 0 1 N N N -5.981 5.421  14.855 0.083  0.178  1.438  HAF  IE2 31 
IE2 HAG  HAG  H 0 1 N N N -2.036 3.716  15.151 1.362  -2.621 -1.531 HAG  IE2 32 
IE2 HAH  HAH  H 0 1 N N N -7.088 3.513  15.969 2.348  1.141  1.498  HAH  IE2 33 
IE2 HAI  HAI  H 0 1 N N N -3.120 1.742  16.220 3.624  -1.654 -1.460 HAI  IE2 34 
IE2 HAJ  HAJ  H 0 1 N N N -3.542 3.610  12.684 -0.095 0.790  -0.856 HAJ  IE2 35 
IE2 HAK  HAK  H 0 1 N N N -2.306 8.782  14.983 -2.882 -4.253 -0.128 HAK  IE2 36 
IE2 HAL  HAL  H 0 1 N N N -0.069 8.478  13.257 -4.956 -2.492 0.197  HAL  IE2 37 
IE2 HALA HALA H 0 0 N N N -1.119 8.228  11.802 -4.649 -1.492 -1.243 HALA IE2 38 
# 
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 
IE2 CAA CAP  SING N N 1  
IE2 NAB SAX  SING N N 2  
IE2 OAC SAX  DOUB N N 3  
IE2 OAD SAX  DOUB N N 4  
IE2 CAE CAJ  DOUB Y N 5  
IE2 CAE CAP  SING Y N 6  
IE2 CAF CAH  DOUB Y N 7  
IE2 CAF CAQ  SING Y N 8  
IE2 CAG CAI  SING Y N 9  
IE2 CAG CAQ  DOUB Y N 10 
IE2 CAH CAR  SING Y N 11 
IE2 CAI CAR  DOUB Y N 12 
IE2 CAJ CAT  SING Y N 13 
IE2 CAK NAM  DOUB Y N 14 
IE2 CAK CAS  SING Y N 15 
IE2 CAL SAO  SING N N 16 
IE2 CAL CAS  SING N N 17 
IE2 NAM NAW  SING Y N 18 
IE2 NAN CAP  DOUB Y N 19 
IE2 NAN CAU  SING Y N 20 
IE2 SAO CAU  SING N N 21 
IE2 CAQ NAW  SING Y N 22 
IE2 CAR SAX  SING N N 23 
IE2 CAS CAV  DOUB Y N 24 
IE2 CAT CAU  DOUB Y N 25 
IE2 CAT CAV  SING Y N 26 
IE2 CAV NAW  SING Y N 27 
IE2 CAA HAA  SING N N 28 
IE2 CAA HAAA SING N N 29 
IE2 CAA HAAB SING N N 30 
IE2 NAB HNAB SING N N 31 
IE2 NAB HNAA SING N N 32 
IE2 CAE HAE  SING N N 33 
IE2 CAF HAF  SING N N 34 
IE2 CAG HAG  SING N N 35 
IE2 CAH HAH  SING N N 36 
IE2 CAI HAI  SING N N 37 
IE2 CAJ HAJ  SING N N 38 
IE2 CAK HAK  SING N N 39 
IE2 CAL HAL  SING N N 40 
IE2 CAL HALA SING N N 41 
# 
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 
IE2 SMILES           ACDLabs              12.01 "O=S(=O)(N)c4ccc(n3ncc2c3c1c(nc(cc1)C)SC2)cc4"                                                                                  
IE2 SMILES_CANONICAL CACTVS               3.370 "Cc1ccc2c(SCc3cnn(c4ccc(cc4)[S](N)(=O)=O)c23)n1"                                                                                
IE2 SMILES           CACTVS               3.370 "Cc1ccc2c(SCc3cnn(c4ccc(cc4)[S](N)(=O)=O)c23)n1"                                                                                
IE2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccc-2c(n1)SCc3c2n(nc3)c4ccc(cc4)S(=O)(=O)N"                                                                                 
IE2 SMILES           "OpenEye OEToolkits" 1.7.0 "Cc1ccc-2c(n1)SCc3c2n(nc3)c4ccc(cc4)S(=O)(=O)N"                                                                                 
IE2 InChI            InChI                1.03  "InChI=1S/C16H14N4O2S2/c1-10-2-7-14-15-11(9-23-16(14)19-10)8-18-20(15)12-3-5-13(6-4-12)24(17,21)22/h2-8H,9H2,1H3,(H2,17,21,22)" 
IE2 InChIKey         InChI                1.03  BBYVQBNYXZIDGW-UHFFFAOYSA-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 
IE2 "SYSTEMATIC NAME" ACDLabs 12.01 "4-(7-methylpyrazolo[3',4':4,5]thiopyrano[2,3-b]pyridin-1(4H)-yl)benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IE2 "Create component"     2011-03-10 RCSB 
IE2 "Modify aromatic_flag" 2011-06-04 RCSB 
IE2 "Modify descriptor"    2011-06-04 RCSB 
# 
