data_AL4
# 
_chem_comp.id                                    AL4 
_chem_comp.name                                  (R)-4-ETHYLAMINO-3,4-DIHYDRO-2-(2-METHOYLETHYL)-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                               "C11 H19 N3 O5 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         AL4623 
_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                        369.481 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AL4 
_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        1BNQ 
_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 
AL4 C3   C3   C 0 1 Y N N -5.411 2.130  15.994 -0.451 0.053  -2.632 C3   AL4 1  
AL4 C9   C9   C 0 1 N N N -3.475 5.210  12.807 1.414  0.267  1.874  C9   AL4 2  
AL4 C10  C10  C 0 1 N N R -3.090 3.910  13.561 1.698  -0.281 0.485  C10  AL4 3  
AL4 C11  C11  C 0 1 N N N -3.357 7.428  13.813 0.340  -1.237 3.671  C11  AL4 4  
AL4 C12  C12  C 0 1 N N N -2.114 7.294  14.671 0.168  -0.380 4.926  C12  AL4 5  
AL4 C14  C14  C 0 1 N N N -1.898 9.614  15.144 -1.211 1.034  6.093  C14  AL4 6  
AL4 C16  C16  C 0 1 N N N -1.499 2.973  11.882 4.053  -0.278 0.389  C16  AL4 7  
AL4 O1A  O1A  O 0 1 N N N -5.369 0.906  18.247 -1.798 0.770  -4.671 O1A  AL4 8  
AL4 O2A  O2A  O 0 1 N N N -7.341 1.002  17.014 0.717  0.610  -4.825 O2A  AL4 9  
AL4 N21  N21  N 0 1 N N N -5.515 -0.474 16.348 -0.686 -1.402 -4.959 N21  AL4 10 
AL4 S1   S1   S 0 1 N N N -5.940 0.817  16.946 -0.553 0.146  -4.388 S1   AL4 11 
AL4 C4   C4   C 0 1 Y N N -4.277 2.209  15.236 0.645  -0.057 -1.846 C4   AL4 12 
AL4 C5   C5   C 0 1 Y N N -4.138 3.391  14.562 0.514  -0.119 -0.455 C5   AL4 13 
AL4 C6   C6   C 0 1 Y N N -5.203 4.236  14.856 -0.760 -0.049 0.016  C6   AL4 14 
AL4 S2   S2   S 0 1 Y N N -6.367 3.554  15.902 -1.769 0.082  -1.424 S2   AL4 15 
AL4 S7   S7   S 0 1 N N N -5.346 5.867  14.338 -1.218 -0.083 1.711  S7   AL4 16 
AL4 O3B  O3B  O 0 1 N N N -6.344 5.933  13.332 -2.017 -1.245 1.888  O3B  AL4 17 
AL4 O4B  O4B  O 0 1 N N N -5.757 6.725  15.385 -1.588 1.244  2.057  O4B  AL4 18 
AL4 N8   N8   N 0 1 N N N -3.959 6.120  13.837 0.240  -0.386 2.482  N8   AL4 19 
AL4 N15  N15  N 0 1 N N N -2.809 2.905  12.539 2.853  0.428  -0.079 N15  AL4 20 
AL4 O13  O13  O 0 1 N N N -1.315 8.456  14.544 -1.112 0.253  4.900  O13  AL4 21 
AL4 C17  C17  C 0 1 N N N -1.266 1.844  10.868 5.293  0.332  -0.265 C17  AL4 22 
AL4 H91  1H9  H 0 1 N N N -2.650 5.631  12.185 2.285  0.098  2.508  H91  AL4 23 
AL4 H92  2H9  H 0 1 N N N -4.196 5.049  11.972 1.229  1.339  1.803  H92  AL4 24 
AL4 H10  H10  H 0 1 N N N -2.206 4.134  14.203 1.941  -1.340 0.567  H10  AL4 25 
AL4 H111 1H11 H 0 0 N N N -4.041 8.248  14.130 -0.440 -1.997 3.640  H111 AL4 26 
AL4 H112 2H11 H 0 0 N N N -3.160 7.818  12.787 1.317  -1.720 3.691  H112 AL4 27 
AL4 H121 1H12 H 0 0 N N N -2.361 7.069  15.734 0.243  -1.012 5.811  H121 AL4 28 
AL4 H122 2H12 H 0 0 N N N -1.542 6.365  14.438 0.949  0.380  4.957  H122 AL4 29 
AL4 H141 1H14 H 0 0 N N N -1.268 10.529 15.044 -2.176 1.539  6.117  H141 AL4 30 
AL4 H142 2H14 H 0 0 N N N -2.923 9.793  14.743 -1.119 0.383  6.962  H142 AL4 31 
AL4 H143 3H14 H 0 0 N N N -2.148 9.421  16.213 -0.412 1.776  6.108  H143 AL4 32 
AL4 H161 1H16 H 0 0 N N N -1.346 3.969  11.405 3.982  -1.332 0.120  H161 AL4 33 
AL4 H162 2H16 H 0 0 N N N -0.679 3.001  12.637 4.130  -0.183 1.472  H162 AL4 34 
AL4 HNL1 1HNL H 0 0 N N N -5.831 -1.259 16.917 -0.755 -1.564 -5.913 HNL1 AL4 35 
AL4 HNL2 2HNL H 0 0 N N N -4.507 -0.503 16.191 -0.695 -2.148 -4.339 HNL2 AL4 36 
AL4 H4   H4   H 0 1 N N N -3.539 1.391  15.173 1.626  -0.096 -2.296 H4   AL4 37 
AL4 HNF  HNF  H 0 1 N N N -3.545 2.922  11.833 2.869  1.342  0.347  HNF  AL4 38 
AL4 H171 1H17 H 0 0 N N N -0.270 1.895  10.368 6.183  -0.191 0.082  H171 AL4 39 
AL4 H172 2H17 H 0 0 N N N -1.418 0.847  11.344 5.216  0.238  -1.348 H172 AL4 40 
AL4 H173 3H17 H 0 0 N N N -2.086 1.815  10.113 5.364  1.386  0.002  H173 AL4 41 
# 
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 
AL4 C3  S1   SING N N 1  
AL4 C3  C4   DOUB Y N 2  
AL4 C3  S2   SING Y N 3  
AL4 C9  C10  SING N N 4  
AL4 C9  N8   SING N N 5  
AL4 C9  H91  SING N N 6  
AL4 C9  H92  SING N N 7  
AL4 C10 C5   SING N N 8  
AL4 C10 N15  SING N N 9  
AL4 C10 H10  SING N N 10 
AL4 C11 C12  SING N N 11 
AL4 C11 N8   SING N N 12 
AL4 C11 H111 SING N N 13 
AL4 C11 H112 SING N N 14 
AL4 C12 O13  SING N N 15 
AL4 C12 H121 SING N N 16 
AL4 C12 H122 SING N N 17 
AL4 C14 O13  SING N N 18 
AL4 C14 H141 SING N N 19 
AL4 C14 H142 SING N N 20 
AL4 C14 H143 SING N N 21 
AL4 C16 N15  SING N N 22 
AL4 C16 C17  SING N N 23 
AL4 C16 H161 SING N N 24 
AL4 C16 H162 SING N N 25 
AL4 O1A S1   DOUB N N 26 
AL4 O2A S1   DOUB N N 27 
AL4 N21 S1   SING N N 28 
AL4 N21 HNL1 SING N N 29 
AL4 N21 HNL2 SING N N 30 
AL4 C4  C5   SING Y N 31 
AL4 C4  H4   SING N N 32 
AL4 C5  C6   DOUB Y N 33 
AL4 C6  S2   SING Y N 34 
AL4 C6  S7   SING N N 35 
AL4 S7  O3B  DOUB N N 36 
AL4 S7  O4B  DOUB N N 37 
AL4 S7  N8   SING N N 38 
AL4 N15 HNF  SING N N 39 
AL4 C17 H171 SING N N 40 
AL4 C17 H172 SING N N 41 
AL4 C17 H173 SING N N 42 
# 
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 
AL4 SMILES           ACDLabs              10.04 O=S(=O)(c1sc2c(c1)C(NCC)CN(CCOC)S2(=O)=O)N                                                                                                 
AL4 InChI            InChI                1.02b InChI=1/C11H19N3O5S3/c1-3-13-9-7-14(4-5-19-2)22(17,18)11-8(9)6-10(20-11)21(12,15)16/h6,9,13H,3-5,7H2,1-2H3,(H2,12,15,16)/t9-/m0/s1/f/h12H2 
AL4 InChIKey         InChI                1.02b XACIEZJJSXJZMD-RIJYCXOKDJ                                                                                                                  
AL4 SMILES_CANONICAL CACTVS               3.341 CCN[C@H]1CN(CCOC)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O                                                                                         
AL4 SMILES           CACTVS               3.341 CCN[CH]1CN(CCOC)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O                                                                                          
AL4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCN[C@H]1C[N@](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCOC                                                                                          
AL4 SMILES           "OpenEye OEToolkits" 1.5.0 CCNC1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCOC                                                                                                 
# 
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 
AL4 "SYSTEMATIC NAME" ACDLabs              10.04 "(4R)-4-(ethylamino)-2-(2-methoxyethyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide" 
AL4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,4R)-4-ethylamino-2-(2-methoxyethyl)-1,1-dioxo-3,4-dihydrothieno[4,5-e][1,2]thiazine-6-sulfonamide        
# 
