data_AL2
# 
_chem_comp.id                                    AL2 
_chem_comp.name                                  3,4-DIHYDRO-4-HYDROXY-2-(4-METHOXYPHENYL)-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                               "C13 H14 N2 O6 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         AL5424 
_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                        390.455 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AL2 
_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        1BNT 
_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 
AL2 C3   C3   C 0 1 Y N N -5.298 2.071  15.976 0.106  -0.177 -3.448 C3   AL2 1  
AL2 O5   O5   O 0 1 N N N -2.384 2.815  12.791 2.706  1.560  -0.690 O5   AL2 2  
AL2 C9   C9   C 0 1 N N N -3.140 5.067  12.835 1.028  1.541  1.024  C9   AL2 3  
AL2 C10  C10  C 0 1 N N R -2.757 3.841  13.697 1.669  0.764  -0.114 C10  AL2 4  
AL2 C11  C11  C 0 1 Y N N -3.018 7.290  13.832 -0.027 0.312  2.955  C11  AL2 5  
AL2 C12  C12  C 0 1 Y N N -2.963 8.031  12.643 -1.198 0.180  3.691  C12  AL2 6  
AL2 C13  C13  C 0 1 Y N N -2.425 9.316  12.657 -1.147 -0.283 4.991  C13  AL2 7  
AL2 C14  C14  C 0 1 Y N N -1.925 9.835  13.853 0.071  -0.619 5.561  C14  AL2 8  
AL2 C15  C15  C 0 1 Y N N -1.951 9.088  15.040 1.241  -0.482 4.828  C15  AL2 9  
AL2 C16  C16  C 0 1 Y N N -2.507 7.811  15.028 1.192  -0.023 3.527  C16  AL2 10 
AL2 O1A  O1A  O 0 1 N N N -5.486 0.818  18.238 1.519  0.119  -5.545 O1A  AL2 11 
AL2 O2A  O2A  O 0 1 N N N -7.310 0.923  16.875 -0.961 -0.298 -5.757 O2A  AL2 12 
AL2 N21  N21  N 0 1 N N N -5.520 -0.531 16.293 0.596  -2.146 -5.311 N21  AL2 13 
AL2 S1   S1   S 0 1 N N N -5.908 0.757  16.895 0.310  -0.522 -5.164 S1   AL2 14 
AL2 C4   C4   C 0 1 Y N N -4.115 2.147  15.289 1.039  0.163  -2.530 C4   AL2 15 
AL2 C5   C5   C 0 1 Y N N -3.885 3.325  14.626 0.672  0.396  -1.201 C5   AL2 16 
AL2 C6   C6   C 0 1 Y N N -4.945 4.189  14.842 -0.655 0.266  -0.928 C6   AL2 17 
AL2 S2   S2   S 0 1 Y N N -6.191 3.526  15.811 -1.389 -0.185 -2.468 S2   AL2 18 
AL2 S7   S7   S 0 1 N N N -4.963 5.796  14.237 -1.397 0.519  0.637  S7   AL2 19 
AL2 O3B  O3B  O 0 1 N N N -5.873 5.845  13.141 -2.092 1.757  0.557  O3B  AL2 20 
AL2 O4B  O4B  O 0 1 N N N -5.453 6.617  15.301 -1.955 -0.728 1.025  O4B  AL2 21 
AL2 N8   N8   N 0 1 N N N -3.520 6.047  13.837 -0.078 0.782  1.638  N8   AL2 22 
AL2 O6   O6   O 0 1 N N N -1.458 11.137 13.828 0.120  -1.076 6.841  O6   AL2 23 
AL2 C17  C17  C 0 1 N N N -0.075 11.272 13.463 1.495  -1.331 7.136  C17  AL2 24 
AL2 HO5  HO5  H 0 1 N N N -2.148 2.062  13.320 3.092  1.040  -1.408 HO5  AL2 25 
AL2 H91  1H9  H 0 1 N N N -2.351 5.405  12.123 0.642  2.485  0.639  H91  AL2 26 
AL2 H92  2H9  H 0 1 N N N -3.912 4.869  12.055 1.782  1.749  1.783  H92  AL2 27 
AL2 H10  H10  H 0 1 N N N -1.934 4.145  14.385 2.108  -0.149 0.286  H10  AL2 28 
AL2 H12  H12  H 0 1 N N N -3.341 7.604  11.699 -2.147 0.441  3.247  H12  AL2 29 
AL2 H13  H13  H 0 1 N N N -2.395 9.915  11.731 -2.057 -0.386 5.563  H13  AL2 30 
AL2 H15  H15  H 0 1 N N N -1.537 9.501  15.975 2.190  -0.743 5.273  H15  AL2 31 
AL2 H16  H16  H 0 1 N N N -2.542 7.217  15.957 2.103  0.079  2.956  H16  AL2 32 
AL2 HNL1 1HNL H 0 0 N N N -5.882 -1.312 16.839 0.737  -2.536 -6.188 HNL1 AL2 33 
AL2 HNL2 2HNL H 0 0 N N N -4.510 -0.597 16.164 0.624  -2.707 -4.521 HNL2 AL2 34 
AL2 H4   H4   H 0 1 N N N -3.393 1.312  15.270 2.074  0.257  -2.825 H4   AL2 35 
AL2 H171 1H17 H 0 0 N N N 0.301  12.321 13.442 1.584  -1.702 8.157  H171 AL2 36 
AL2 H172 2H17 H 0 0 N N N 0.563  10.644 14.127 1.882  -2.078 6.443  H172 AL2 37 
AL2 H173 3H17 H 0 0 N N N 0.117  10.773 12.484 2.066  -0.409 7.033  H173 AL2 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 
AL2 C3  S1   SING N N 1  
AL2 C3  C4   DOUB Y N 2  
AL2 C3  S2   SING Y N 3  
AL2 O5  C10  SING N N 4  
AL2 O5  HO5  SING N N 5  
AL2 C9  C10  SING N N 6  
AL2 C9  N8   SING N N 7  
AL2 C9  H91  SING N N 8  
AL2 C9  H92  SING N N 9  
AL2 C10 C5   SING N N 10 
AL2 C10 H10  SING N N 11 
AL2 C11 C12  DOUB Y N 12 
AL2 C11 C16  SING Y N 13 
AL2 C11 N8   SING N N 14 
AL2 C12 C13  SING Y N 15 
AL2 C12 H12  SING N N 16 
AL2 C13 C14  DOUB Y N 17 
AL2 C13 H13  SING N N 18 
AL2 C14 C15  SING Y N 19 
AL2 C14 O6   SING N N 20 
AL2 C15 C16  DOUB Y N 21 
AL2 C15 H15  SING N N 22 
AL2 C16 H16  SING N N 23 
AL2 O1A S1   DOUB N N 24 
AL2 O2A S1   DOUB N N 25 
AL2 N21 S1   SING N N 26 
AL2 N21 HNL1 SING N N 27 
AL2 N21 HNL2 SING N N 28 
AL2 C4  C5   SING Y N 29 
AL2 C4  H4   SING N N 30 
AL2 C5  C6   DOUB Y N 31 
AL2 C6  S2   SING Y N 32 
AL2 C6  S7   SING N N 33 
AL2 S7  O3B  DOUB N N 34 
AL2 S7  O4B  DOUB N N 35 
AL2 S7  N8   SING N N 36 
AL2 O6  C17  SING N N 37 
AL2 C17 H171 SING N N 38 
AL2 C17 H172 SING N N 39 
AL2 C17 H173 SING N N 40 
# 
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 
AL2 SMILES           ACDLabs              10.04 O=S(=O)(c1sc3c(c1)C(O)CN(c2ccc(OC)cc2)S3(=O)=O)N                                                                                                  
AL2 InChI            InChI                1.02b InChI=1/C13H14N2O6S3/c1-21-9-4-2-8(3-5-9)15-7-11(16)10-6-12(23(14,17)18)22-13(10)24(15,19)20/h2-6,11,16H,7H2,1H3,(H2,14,17,18)/t11-/m0/s1/f/h14H2 
AL2 InChIKey         InChI                1.02b ZWTSOJQGEWPWGO-VVEBVXMUDN                                                                                                                         
AL2 SMILES_CANONICAL CACTVS               3.341 COc1ccc(cc1)N2C[C@H](O)c3cc(sc3[S]2(=O)=O)[S](N)(=O)=O                                                                                            
AL2 SMILES           CACTVS               3.341 COc1ccc(cc1)N2C[CH](O)c3cc(sc3[S]2(=O)=O)[S](N)(=O)=O                                                                                             
AL2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)[N@@]2C[C@@H](c3cc(sc3S2(=O)=O)S(=O)(=O)N)O                                                                                           
AL2 SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)N2CC(c3cc(sc3S2(=O)=O)S(=O)(=O)N)O                                                                                                    
# 
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 
AL2 "SYSTEMATIC NAME" ACDLabs              10.04 "(4R)-4-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide" 
AL2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,4R)-4-hydroxy-2-(4-methoxyphenyl)-1,1-dioxo-3,4-dihydrothieno[4,5-e][1,2]thiazine-6-sulfonamide      
# 
