data_AL7
# 
_chem_comp.id                                    AL7 
_chem_comp.name                                  (S)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-4-METHYLAMINO-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 N3 O5 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         AL7099A 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        403.497 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AL7 
_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        1BNV 
_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 
AL7 C3   C3   C 0 1 Y N N -5.457 1.879  15.876 -0.266 0.246  -3.402 C3   AL7 1  
AL7 C9   C9   C 0 1 N N N -4.142 4.635  12.254 1.541  -1.069 0.937  C9   AL7 2  
AL7 C10  C10  C 0 1 N N S -3.484 3.472  13.012 1.842  -0.197 -0.270 C10  AL7 3  
AL7 C16  C16  C 0 1 N N N -1.547 3.046  12.446 4.198  -0.261 -0.272 C16  AL7 4  
AL7 C19  C19  C 0 1 Y N N -2.617 8.721  11.878 1.675  1.067  4.682  C19  AL7 5  
AL7 C20  C20  C 0 1 Y N N -1.896 9.192  12.963 0.604  0.936  5.545  C20  AL7 6  
AL7 C21  C21  C 0 1 Y N N -1.914 8.483  14.161 -0.554 0.299  5.124  C21  AL7 7  
AL7 C22  C22  C 0 1 Y N N -2.646 7.292  14.281 -0.640 -0.200 3.834  C22  AL7 8  
AL7 C24  C24  C 0 1 N N N -0.603 10.141 15.242 -1.219 0.783  7.206  C24  AL7 9  
AL7 N21  N21  N 0 1 N N N -5.608 -0.756 16.435 -0.262 -0.862 -5.924 N21  AL7 10 
AL7 S1   S1   S 0 1 N N N -5.932 0.597  16.939 -0.345 0.587  -5.129 S1   AL7 11 
AL7 O1A  O1A  O 0 1 N N N -5.314 0.852  18.188 -1.655 1.083  -5.365 O1A  AL7 12 
AL7 O2A  O2A  O 0 1 N N N -7.314 0.773  16.914 0.861  1.269  -5.443 O2A  AL7 13 
AL7 S2   S2   S 0 1 Y N N -6.148 3.441  16.036 -1.599 -0.073 -2.255 S2   AL7 14 
AL7 C6   C6   C 0 1 Y N N -5.215 3.957  14.720 -0.609 -0.302 -0.812 C6   AL7 15 
AL7 C5   C5   C 0 1 Y N N -4.377 2.990  14.153 0.670  -0.120 -1.237 C5   AL7 16 
AL7 C4   C4   C 0 1 Y N N -4.544 1.808  14.839 0.819  0.159  -2.599 C4   AL7 17 
AL7 N8   N8   N 0 1 N N N -4.191 5.736  13.214 0.358  -0.582 1.672  N8   AL7 18 
AL7 S7   S7   S 0 1 N N N -5.345 5.564  14.155 -1.089 -0.683 0.831  S7   AL7 19 
AL7 O3B  O3B  O 0 1 N N N -6.628 5.742  13.410 -1.461 -2.055 0.834  O3B  AL7 20 
AL7 O4B  O4B  O 0 1 N N N -5.266 6.431  15.364 -1.892 0.399  1.281  O4B  AL7 21 
AL7 N15  N15  N 0 1 N N N -2.162 3.854  13.498 3.005  -0.749 -0.977 N15  AL7 22 
AL7 C17  C17  C 0 1 Y N N -3.391 6.819  13.181 0.438  -0.073 2.970  C17  AL7 23 
AL7 C18  C18  C 0 1 Y N N -3.359 7.548  11.985 1.596  0.564  3.397  C18  AL7 24 
AL7 O23  O23  O 0 1 N N N -1.311 8.895  15.238 -1.607 0.172  5.974  O23  AL7 25 
AL7 H91  1H9  H 0 1 N N N -3.633 4.894  11.296 1.357  -2.091 0.603  H91  AL7 26 
AL7 H92  2H9  H 0 1 N N N -5.132 4.380  11.808 2.403  -1.063 1.605  H92  AL7 27 
AL7 H10  H10  H 0 1 N N N -3.354 2.621  12.302 2.083  0.808  0.072  H10  AL7 28 
AL7 H161 1H16 H 0 0 N N N -0.537 3.337  12.817 5.089  -0.706 -0.715 H161 AL7 29 
AL7 H162 2H16 H 0 0 N N N -1.813 1.968  12.340 4.252  0.823  -0.358 H162 AL7 30 
AL7 H163 3H16 H 0 0 N N N -1.820 3.216  11.378 4.138  -0.539 0.779  H163 AL7 31 
AL7 H19  H19  H 0 1 N N N -2.600 9.280  10.927 2.576  1.563  5.012  H19  AL7 32 
AL7 H20  H20  H 0 1 N N N -1.312 10.123 12.873 0.669  1.329  6.549  H20  AL7 33 
AL7 H22  H22  H 0 1 N N N -2.635 6.732  15.231 -1.541 -0.695 3.505  H22  AL7 34 
AL7 H241 1H24 H 0 0 N N N -0.086 10.494 16.164 -2.036 0.704  7.924  H241 AL7 35 
AL7 H242 2H24 H 0 0 N N N 0.139  10.124 14.410 -0.339 0.277  7.602  H242 AL7 36 
AL7 H243 3H24 H 0 0 N N N -1.301 10.941 14.904 -0.987 1.834  7.033  H243 AL7 37 
AL7 HNL1 1HNL H 0 0 N N N -5.887 -1.511 17.061 -0.291 -0.887 -6.893 HNL1 AL7 38 
AL7 HNL2 2HNL H 0 0 N N N -4.615 -0.826 16.211 -0.185 -1.688 -5.420 HNL2 AL7 39 
AL7 H4   H4   H 0 1 N N N -3.995 0.886  14.580 1.806  0.305  -3.013 H4   AL7 40 
AL7 HNF  HNF  H 0 1 N N N -1.911 3.698  14.474 3.016  -0.326 -1.893 HNF  AL7 41 
AL7 H18  H18  H 0 1 N N N -3.929 7.191  11.110 2.435  0.668  2.725  H18  AL7 42 
# 
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 
AL7 C3  S1   SING N N 1  
AL7 C3  S2   SING Y N 2  
AL7 C3  C4   DOUB Y N 3  
AL7 C9  C10  SING N N 4  
AL7 C9  N8   SING N N 5  
AL7 C9  H91  SING N N 6  
AL7 C9  H92  SING N N 7  
AL7 C10 C5   SING N N 8  
AL7 C10 N15  SING N N 9  
AL7 C10 H10  SING N N 10 
AL7 C16 N15  SING N N 11 
AL7 C16 H161 SING N N 12 
AL7 C16 H162 SING N N 13 
AL7 C16 H163 SING N N 14 
AL7 C19 C20  DOUB Y N 15 
AL7 C19 C18  SING Y N 16 
AL7 C19 H19  SING N N 17 
AL7 C20 C21  SING Y N 18 
AL7 C20 H20  SING N N 19 
AL7 C21 C22  DOUB Y N 20 
AL7 C21 O23  SING N N 21 
AL7 C22 C17  SING Y N 22 
AL7 C22 H22  SING N N 23 
AL7 C24 O23  SING N N 24 
AL7 C24 H241 SING N N 25 
AL7 C24 H242 SING N N 26 
AL7 C24 H243 SING N N 27 
AL7 N21 S1   SING N N 28 
AL7 N21 HNL1 SING N N 29 
AL7 N21 HNL2 SING N N 30 
AL7 S1  O1A  DOUB N N 31 
AL7 S1  O2A  DOUB N N 32 
AL7 S2  C6   SING Y N 33 
AL7 C6  C5   DOUB Y N 34 
AL7 C6  S7   SING N N 35 
AL7 C5  C4   SING Y N 36 
AL7 C4  H4   SING N N 37 
AL7 N8  S7   SING N N 38 
AL7 N8  C17  SING N N 39 
AL7 S7  O3B  DOUB N N 40 
AL7 S7  O4B  DOUB N N 41 
AL7 N15 HNF  SING N N 42 
AL7 C17 C18  DOUB Y N 43 
AL7 C18 H18  SING N N 44 
# 
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 
AL7 SMILES           ACDLabs              10.04 O=S(=O)(c1sc3c(c1)C(NC)CN(c2cccc(OC)c2)S3(=O)=O)N                                                                                                      
AL7 InChI            InChI                1.02b InChI=1/C14H17N3O5S3/c1-16-12-8-17(9-4-3-5-10(6-9)22-2)25(20,21)14-11(12)7-13(23-14)24(15,18)19/h3-7,12,16H,8H2,1-2H3,(H2,15,18,19)/t12-/m1/s1/f/h15H2 
AL7 InChIKey         InChI                1.02b RMOXCYSVWCHXII-SFXZWKMZDV                                                                                                                              
AL7 SMILES_CANONICAL CACTVS               3.341 CN[C@@H]1CN(c2cccc(OC)c2)[S](=O)(=O)c3sc(cc13)[S](N)(=O)=O                                                                                             
AL7 SMILES           CACTVS               3.341 CN[CH]1CN(c2cccc(OC)c2)[S](=O)(=O)c3sc(cc13)[S](N)(=O)=O                                                                                               
AL7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN[C@@H]1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)c3cccc(c3)OC                                                                                                 
AL7 SMILES           "OpenEye OEToolkits" 1.5.0 CNC1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)c3cccc(c3)OC                                                                                                      
# 
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 
AL7 "SYSTEMATIC NAME" ACDLabs              10.04 "(4S)-2-(3-methoxyphenyl)-4-(methylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide" 
AL7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4S)-2-(3-methoxyphenyl)-4-methylamino-1,1-dioxo-3,4-dihydrothieno[4,5-e][1,2]thiazine-6-sulfonamide           
# 
