data_INL
# 
_chem_comp.id                                    INL 
_chem_comp.name                                  6-[N-(3-METHOXY-PHENYL)-3-(MORPHOLIN-4-YLMETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-1,1,-DIOXIDE]-SULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H21 N3 O6 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "AL-6629, [2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE, 2-(3-METHOXYPHENYL)-3-(4-MORPHOLINYL)-, 1,1-DIOXIDE]" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-03-20 
_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                        471.571 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     INL 
_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        1I8Z 
_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 
INL S1   S1   S 0 1 N N N -5.943 0.690  16.743 -0.550 0.193  -5.868 S1   INL 1  
INL O2   O2   O 0 1 N N N -5.433 0.771  18.039 0.665  0.202  -6.603 O2   INL 2  
INL O3   O3   O 0 1 N N N -7.327 0.710  16.795 -1.645 -0.683 -6.099 O3   INL 3  
INL N4   N4   N 0 1 N N N -5.445 -0.533 16.138 -1.166 1.725  -5.997 N4   INL 4  
INL C5   C5   C 0 1 Y N N -5.408 1.922  15.885 -0.090 -0.048 -4.184 C5   INL 5  
INL C6   C6   C 0 1 Y N N -4.099 1.993  15.338 -0.834 -0.535 -3.163 C6   INL 6  
INL C7   C7   C 0 1 Y N N -3.932 3.205  14.594 -0.281 -0.643 -1.883 C7   INL 7  
INL C8   C8   C 0 1 Y N N -5.161 3.993  14.627 1.037  -0.244 -1.774 C8   INL 8  
INL S9   S9   S 0 1 Y N N -6.114 3.192  15.452 1.477  0.285  -3.390 S9   INL 9  
INL C10  C10  C 0 1 N N N -2.785 3.762  13.890 -0.962 -1.154 -0.659 C10  INL 10 
INL C11  C11  C 0 1 N N N -2.768 5.098  13.103 -0.453 -1.023 0.554  C11  INL 11 
INL N12  N12  N 0 1 N N N -4.103 5.844  13.170 0.729  -0.371 0.883  N12  INL 12 
INL S13  S13  S 0 1 N N N -5.193 5.387  14.085 1.937  -0.313 -0.276 S13  INL 13 
INL O14  O14  O 0 1 N N N -5.053 6.298  15.123 2.574  0.948  -0.131 O14  INL 14 
INL O15  O15  O 0 1 N N N -6.406 5.589  13.482 2.577  -1.581 -0.250 O15  INL 15 
INL C16  C16  C 0 1 N N N -1.668 5.669  12.260 -1.229 -1.642 1.688  C16  INL 16 
INL C17  C17  C 0 1 N N N -0.965 8.227  12.238 -2.565 -1.241 3.588  C17  INL 17 
INL C18  C18  C 0 1 N N N -1.319 9.640  12.777 -3.275 -0.183 4.434  C18  INL 18 
INL O19  O19  O 0 1 N N N -1.294 9.678  14.334 -4.165 0.572  3.612  O19  INL 19 
INL C20  C20  C 0 1 N N N -2.137 8.585  14.993 -3.368 1.250  2.641  C20  INL 20 
INL C21  C21  C 0 1 N N N -1.870 7.186  14.457 -2.660 0.229  1.750  C21  INL 21 
INL N22  N22  N 0 1 N N N -1.896 7.160  12.861 -1.745 -0.581 2.564  N22  INL 22 
INL C23  C23  C 0 1 Y N N -5.290 7.176  11.422 1.445  -0.513 3.183  C23  INL 23 
INL C24  C24  C 0 1 Y N N -4.591 5.990  11.812 0.903  0.220  2.136  C24  INL 24 
INL C25  C25  C 0 1 Y N N -4.449 4.906  10.860 0.537  1.546  2.336  C25  INL 25 
INL C26  C26  C 0 1 Y N N -4.980 4.962  9.499  0.708  2.131  3.576  C26  INL 26 
INL C27  C27  C 0 1 Y N N -5.671 6.250  9.234  1.242  1.400  4.620  C27  INL 27 
INL C28  C28  C 0 1 Y N N -5.901 7.380  10.162 1.609  0.076  4.427  C28  INL 28 
INL O29  O29  O 0 1 N N N -6.600 8.487  9.815  2.134  -0.641 5.455  O29  INL 29 
INL C30  C30  C 0 1 N N N -6.527 9.961  10.591 2.182  0.231  6.585  C30  INL 30 
INL HN41 1HN4 H 0 0 N N N -5.817 -0.592 15.190 -1.478 2.051  -6.856 HN41 INL 31 
INL HN42 2HN4 H 0 0 N N N -5.652 -1.361 16.695 -1.214 2.296  -5.215 HN42 INL 32 
INL H61  1H6  H 0 1 N N N -3.324 1.219  15.471 -1.855 -0.840 -3.337 H61  INL 33 
INL H101 1H10 H 0 0 N N N -1.878 3.137  13.956 -1.913 -1.653 -0.768 H101 INL 34 
INL H161 1H16 H 0 0 N N N -0.652 5.212  12.314 -2.062 -2.218 1.286  H161 INL 35 
INL H162 2H16 H 0 0 N N N -1.699 5.519  11.155 -0.574 -2.299 2.260  H162 INL 36 
INL H171 1H17 H 0 0 N N N -0.982 8.192  11.123 -3.306 -1.878 3.106  H171 INL 37 
INL H172 2H17 H 0 0 N N N 0.111  7.981  12.395 -1.926 -1.849 4.229  H172 INL 38 
INL H181 1H18 H 0 0 N N N -0.656 10.422 12.338 -3.842 -0.673 5.226  H181 INL 39 
INL H182 2H18 H 0 0 N N N -2.295 9.997  12.375 -2.536 0.483  4.877  H182 INL 40 
INL H201 1H20 H 0 0 N N N -2.011 8.609  16.100 -4.007 1.886  2.028  H201 INL 41 
INL H202 2H20 H 0 0 N N N -3.222 8.831  14.919 -2.626 1.866  3.149  H202 INL 42 
INL H211 1H21 H 0 0 N N N -0.916 6.770  14.857 -2.094 0.752  0.979  H211 INL 43 
INL H212 2H21 H 0 0 N N N -2.577 6.440  14.889 -3.400 -0.418 1.281  H212 INL 44 
INL H231 1H23 H 0 0 N N N -5.363 7.999  12.151 1.730  -1.543 3.031  H231 INL 45 
INL H251 1H25 H 0 0 N N N -3.913 3.998  11.185 0.119  2.120  1.522  H251 INL 46 
INL H261 1H26 H 0 0 N N N -4.873 4.141  8.769  0.423  3.162  3.730  H261 INL 47 
INL H271 1H27 H 0 0 N N N -6.065 6.385  8.212  1.374  1.860  5.588  H271 INL 48 
INL H301 1H30 H 0 0 N N N -7.102 10.872 10.305 2.598  -0.302 7.439  H301 INL 49 
INL H302 2H30 H 0 0 N N N -6.753 9.766  11.665 2.809  1.092  6.353  H302 INL 50 
INL H303 3H30 H 0 0 N N N -5.452 10.257 10.610 1.174  0.570  6.825  H303 INL 51 
# 
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 
INL S1  O2   DOUB N N 1  
INL S1  O3   DOUB N N 2  
INL S1  N4   SING N N 3  
INL S1  C5   SING N N 4  
INL N4  HN41 SING N N 5  
INL N4  HN42 SING N N 6  
INL C5  C6   DOUB Y N 7  
INL C5  S9   SING Y N 8  
INL C6  C7   SING Y N 9  
INL C6  H61  SING N N 10 
INL C7  C8   DOUB Y N 11 
INL C7  C10  SING N N 12 
INL C8  S9   SING Y N 13 
INL C8  S13  SING N N 14 
INL C10 C11  DOUB N N 15 
INL C10 H101 SING N N 16 
INL C11 N12  SING N N 17 
INL C11 C16  SING N N 18 
INL N12 S13  SING N N 19 
INL N12 C24  SING N N 20 
INL S13 O14  DOUB N N 21 
INL S13 O15  DOUB N N 22 
INL C16 N22  SING N N 23 
INL C16 H161 SING N N 24 
INL C16 H162 SING N N 25 
INL C17 C18  SING N N 26 
INL C17 N22  SING N N 27 
INL C17 H171 SING N N 28 
INL C17 H172 SING N N 29 
INL C18 O19  SING N N 30 
INL C18 H181 SING N N 31 
INL C18 H182 SING N N 32 
INL O19 C20  SING N N 33 
INL C20 C21  SING N N 34 
INL C20 H201 SING N N 35 
INL C20 H202 SING N N 36 
INL C21 N22  SING N N 37 
INL C21 H211 SING N N 38 
INL C21 H212 SING N N 39 
INL C23 C24  DOUB Y N 40 
INL C23 C28  SING Y N 41 
INL C23 H231 SING N N 42 
INL C24 C25  SING Y N 43 
INL C25 C26  DOUB Y N 44 
INL C25 H251 SING N N 45 
INL C26 C27  SING Y N 46 
INL C26 H261 SING N N 47 
INL C27 C28  DOUB Y N 48 
INL C27 H271 SING N N 49 
INL C28 O29  SING N N 50 
INL O29 C30  SING N N 51 
INL C30 H301 SING N N 52 
INL C30 H302 SING N N 53 
INL C30 H303 SING N N 54 
# 
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 
INL SMILES           ACDLabs              10.04 O=S(=O)(c1sc3c(c1)C=C(N(c2cccc(OC)c2)S3(=O)=O)CN4CCOCC4)N                                                                                                        
INL InChI            InChI                1.02b InChI=1/C18H21N3O6S3/c1-26-16-4-2-3-14(11-16)21-15(12-20-5-7-27-8-6-20)9-13-10-17(29(19,22)23)28-18(13)30(21,24)25/h2-4,9-11H,5-8,12H2,1H3,(H2,19,22,23)/f/h19H2 
INL InChIKey         InChI                1.02b XSUAVPPTKHUTDX-SDRQFZCRCV                                                                                                                                        
INL SMILES_CANONICAL CACTVS               3.341 COc1cccc(c1)N2C(=Cc3cc(sc3[S]2(=O)=O)[S](N)(=O)=O)CN4CCOCC4                                                                                                      
INL SMILES           CACTVS               3.341 COc1cccc(c1)N2C(=Cc3cc(sc3[S]2(=O)=O)[S](N)(=O)=O)CN4CCOCC4                                                                                                      
INL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cccc(c1)N2C(=Cc3cc(sc3S2(=O)=O)S(=O)(=O)N)CN4CCOCC4                                                                                                          
INL SMILES           "OpenEye OEToolkits" 1.5.0 COc1cccc(c1)N2C(=Cc3cc(sc3S2(=O)=O)S(=O)(=O)N)CN4CCOCC4                                                                                                          
# 
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 
INL "SYSTEMATIC NAME" ACDLabs              10.04 "2-(3-methoxyphenyl)-3-(morpholin-4-ylmethyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide" 
INL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(3-methoxyphenyl)-3-(morpholin-4-ylmethyl)-1,1-dioxo-thieno[4,5-e][1,2]thiazine-6-sulfonamide        
# 
