data_INQ
# 
_chem_comp.id                                    INQ 
_chem_comp.name                                  6-[N-(3-HYDROXY-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                               "C17 H19 N3 O6 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "AL-6619, [2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE, 2-(3-HYDROXYPHENYL)-3-(4-MORPHOLINYL)-, 1,1-DIOXIDE]" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-03-21 
_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                        457.544 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     INQ 
_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        1I91 
_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 
INQ S01  S01  S 0 1 N N N -6.153 0.287  16.876 -0.884 -0.370 5.534  S01  INQ 1  
INQ O02  O02  O 0 1 N N N -7.528 0.336  17.062 -2.044 0.431  5.708  O02  INQ 2  
INQ N03  N03  N 0 1 N N N -5.796 -0.958 16.164 -1.417 -1.938 5.537  N03  INQ 3  
INQ C04  C04  C 0 1 Y N N -5.708 1.605  16.051 -0.297 -0.016 3.911  C04  INQ 4  
INQ C05  C05  C 0 1 Y N N -4.421 1.746  15.399 -0.980 0.475  2.850  C05  INQ 5  
INQ C06  C06  C 0 1 Y N N -4.317 2.999  14.728 -0.323 0.689  1.633  C06  INQ 6  
INQ C07  C07  C 0 1 Y N N -5.549 3.779  14.902 1.019  0.361  1.621  C07  INQ 7  
INQ S08  S08  S 0 1 Y N N -6.475 2.909  15.766 1.350  -0.224 3.244  S08  INQ 8  
INQ C09  C09  C 0 1 N N N -3.234 3.567  13.931 -0.929 1.219  0.378  C09  INQ 9  
INQ C10  C10  C 0 1 N N N -3.246 4.949  13.195 -0.313 1.176  -0.790 C10  INQ 10 
INQ N11  N11  N 0 1 N N N -4.566 5.719  13.399 0.928  0.604  -1.045 N11  INQ 11 
INQ S12  S12  S 0 1 N N N -5.682 5.179  14.285 2.038  0.555  0.208  S12  INQ 12 
INQ O13  O13  O 0 1 N N N -5.720 6.147  15.310 2.604  1.855  0.296  O13  INQ 13 
INQ O14  O14  O 0 1 N N N -6.928 5.289  13.626 2.757  -0.661 0.062  O14  INQ 14 
INQ C15  C15  C 0 1 N N N -2.168 5.583  12.310 -1.025 1.807  -1.958 C15  INQ 15 
INQ C16  C16  C 0 1 N N N -1.374 8.122  12.399 -2.183 1.430  -3.976 C16  INQ 16 
INQ C17  C17  C 0 1 N N N -1.576 9.500  13.122 -2.767 0.379  -4.921 C17  INQ 17 
INQ O18  O18  O 0 1 N N N -1.308 9.387  14.668 -3.677 -0.457 -4.207 O18  INQ 18 
INQ C19  C19  C 0 1 N N N -2.066 8.232  15.339 -2.923 -1.140 -3.206 C19  INQ 19 
INQ C20  C20  C 0 1 N N N -1.974 6.903  14.596 -2.343 -0.128 -2.216 C20  INQ 20 
INQ N21  N21  N 0 1 N N N -2.301 7.040  13.030 -1.412 0.765  -2.918 N21  INQ 21 
INQ C22  C22  C 0 1 Y N N -5.715 7.182  11.687 0.905  -1.221 -2.622 C22  INQ 22 
INQ C23  C23  C 0 1 Y N N -5.120 5.927  12.043 1.240  0.088  -2.305 C23  INQ 23 
INQ C24  C24  C 0 1 Y N N -5.093 4.851  11.033 1.891  0.882  -3.241 C24  INQ 24 
INQ C25  C25  C 0 1 Y N N -5.650 5.003  9.661  2.199  0.371  -4.487 C25  INQ 25 
INQ C26  C26  C 0 1 Y N N -6.229 6.358  9.447  1.860  -0.929 -4.806 C26  INQ 26 
INQ C27  C27  C 0 1 Y N N -6.293 7.486  10.408 1.210  -1.727 -3.875 C27  INQ 27 
INQ O28  O28  O 0 1 N N N -6.886 8.878  10.106 0.878  -3.007 -4.191 O28  INQ 28 
INQ O29  O29  O 0 1 N N N -5.509 0.298  18.119 0.262  -0.350 6.372  O29  INQ 29 
INQ H031 1H03 H 0 0 N N N -4.785 -0.994 16.027 -1.781 -2.325 6.349  H031 INQ 30 
INQ H032 2H03 H 0 0 N N N -6.307 -1.061 15.287 -1.367 -2.469 4.727  H032 INQ 31 
INQ H051 1H05 H 0 0 N N N -3.617 0.990  15.411 -2.029 0.710  2.945  H051 INQ 32 
INQ H091 1H09 H 0 0 N N N -2.349 2.909  13.881 -1.916 1.656  0.426  H091 INQ 33 
INQ H151 1H15 H 0 0 N N N -1.163 5.100  12.263 -1.916 2.325  -1.604 H151 INQ 34 
INQ H152 2H15 H 0 0 N N N -2.283 5.522  11.202 -0.360 2.521  -2.446 H152 INQ 35 
INQ H161 1H16 H 0 0 N N N -1.521 8.204  11.296 -2.993 2.006  -3.528 H161 INQ 36 
INQ H162 2H16 H 0 0 N N N -0.305 7.805  12.398 -1.529 2.099  -4.536 H162 INQ 37 
INQ H171 1H17 H 0 0 N N N -0.952 10.299 12.657 -3.295 0.877  -5.735 H171 INQ 38 
INQ H172 2H17 H 0 0 N N N -2.585 9.925  12.913 -1.960 -0.227 -5.331 H172 INQ 39 
INQ H191 1H19 H 0 0 N N N -1.733 8.110  16.396 -3.574 -1.835 -2.674 H191 INQ 40 
INQ H192 2H19 H 0 0 N N N -3.132 8.511  15.505 -2.111 -1.693 -3.677 H192 INQ 41 
INQ H201 1H20 H 0 0 N N N -0.979 6.424  14.755 -1.813 -0.657 -1.425 H201 INQ 42 
INQ H202 2H20 H 0 0 N N N -2.624 6.133  15.073 -3.152 0.458  -1.781 H202 INQ 43 
INQ H221 1H22 H 0 0 N N N -5.729 7.973  12.455 0.399  -1.841 -1.896 H221 INQ 44 
INQ H241 1H24 H 0 0 N N N -4.635 3.888  11.316 2.156  1.900  -2.995 H241 INQ 45 
INQ H251 1H25 H 0 0 N N N -5.635 4.208  8.896  2.705  0.990  -5.213 H251 INQ 46 
INQ H261 1H26 H 0 0 N N N -6.665 6.550  8.452  2.102  -1.326 -5.781 H261 INQ 47 
INQ H281 1H28 H 0 0 N N N -7.268 9.079  9.259  1.627  -3.562 -3.934 H281 INQ 48 
# 
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 
INQ S01 O02  DOUB N N 1  
INQ S01 N03  SING N N 2  
INQ S01 C04  SING N N 3  
INQ S01 O29  DOUB N N 4  
INQ N03 H031 SING N N 5  
INQ N03 H032 SING N N 6  
INQ C04 C05  DOUB Y N 7  
INQ C04 S08  SING Y N 8  
INQ C05 C06  SING Y N 9  
INQ C05 H051 SING N N 10 
INQ C06 C07  DOUB Y N 11 
INQ C06 C09  SING N N 12 
INQ C07 S08  SING Y N 13 
INQ C07 S12  SING N N 14 
INQ C09 C10  DOUB N N 15 
INQ C09 H091 SING N N 16 
INQ C10 N11  SING N N 17 
INQ C10 C15  SING N N 18 
INQ N11 S12  SING N N 19 
INQ N11 C23  SING N N 20 
INQ S12 O13  DOUB N N 21 
INQ S12 O14  DOUB N N 22 
INQ C15 N21  SING N N 23 
INQ C15 H151 SING N N 24 
INQ C15 H152 SING N N 25 
INQ C16 C17  SING N N 26 
INQ C16 N21  SING N N 27 
INQ C16 H161 SING N N 28 
INQ C16 H162 SING N N 29 
INQ C17 O18  SING N N 30 
INQ C17 H171 SING N N 31 
INQ C17 H172 SING N N 32 
INQ O18 C19  SING N N 33 
INQ C19 C20  SING N N 34 
INQ C19 H191 SING N N 35 
INQ C19 H192 SING N N 36 
INQ C20 N21  SING N N 37 
INQ C20 H201 SING N N 38 
INQ C20 H202 SING N N 39 
INQ C22 C23  DOUB Y N 40 
INQ C22 C27  SING Y N 41 
INQ C22 H221 SING N N 42 
INQ C23 C24  SING Y N 43 
INQ C24 C25  DOUB Y N 44 
INQ C24 H241 SING N N 45 
INQ C25 C26  SING Y N 46 
INQ C25 H251 SING N N 47 
INQ C26 C27  DOUB Y N 48 
INQ C26 H261 SING N N 49 
INQ C27 O28  SING N N 50 
INQ O28 H281 SING N N 51 
# 
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 
INQ SMILES           ACDLabs              10.04 O=S(=O)(c1sc3c(c1)C=C(N(c2cccc(O)c2)S3(=O)=O)CN4CCOCC4)N                                                                                                     
INQ InChI            InChI                1.02b InChI=1/C17H19N3O6S3/c18-28(22,23)16-9-12-8-14(11-19-4-6-26-7-5-19)20(29(24,25)17(12)27-16)13-2-1-3-15(21)10-13/h1-3,8-10,21H,4-7,11H2,(H2,18,22,23)/f/h18H2 
INQ InChIKey         InChI                1.02b PZLYYZPXSSNGJS-DZQCGVKKCO                                                                                                                                    
INQ SMILES_CANONICAL CACTVS               3.341 N[S](=O)(=O)c1sc2c(C=C(CN3CCOCC3)N(c4cccc(O)c4)[S]2(=O)=O)c1                                                                                                 
INQ SMILES           CACTVS               3.341 N[S](=O)(=O)c1sc2c(C=C(CN3CCOCC3)N(c4cccc(O)c4)[S]2(=O)=O)c1                                                                                                 
INQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)O)N2C(=Cc3cc(sc3S2(=O)=O)S(=O)(=O)N)CN4CCOCC4                                                                                                     
INQ SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)O)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 
INQ "SYSTEMATIC NAME" ACDLabs              10.04 "2-(3-hydroxyphenyl)-3-(morpholin-4-ylmethyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide" 
INQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(3-hydroxyphenyl)-3-(morpholin-4-ylmethyl)-1,1-dioxo-thieno[4,5-e][1,2]thiazine-6-sulfonamide        
# 
