data_AL1
# 
_chem_comp.id                                    AL1 
_chem_comp.name                                  3,,4-DIHYDRO-2-(3-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 O5 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         AL7182 
_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                        374.456 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AL1 
_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        1BNN 
_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 
AL1 C3   C3   C 0 1 Y N N -5.196 2.029  15.909 -0.099 0.003  -3.489 C3   AL1 1  
AL1 C9   C9   C 0 1 N N N -2.649 4.822  13.005 -1.191 -1.652 0.969  C9   AL1 2  
AL1 C10  C10  C 0 1 N N N -2.376 3.778  14.076 -1.827 -1.043 -0.270 C10  AL1 3  
AL1 C19  C19  C 0 1 Y N N -2.487 9.128  12.412 -2.008 0.991  4.421  C19  AL1 4  
AL1 C20  C20  C 0 1 Y N N -1.894 9.618  13.564 -1.084 0.831  5.436  C20  AL1 5  
AL1 C21  C21  C 0 1 Y N N -1.887 8.814  14.722 0.107  0.163  5.194  C21  AL1 6  
AL1 C22  C22  C 0 1 Y N N -2.447 7.552  14.758 0.374  -0.339 3.930  C22  AL1 7  
AL1 C24  C24  C 0 1 N N N -0.718 10.501 15.827 0.461  0.629  7.355  C24  AL1 8  
AL1 N21  N21  N 0 1 N N N -5.505 -0.638 16.366 -0.706 1.782  -5.504 N21  AL1 9  
AL1 S1   S1   S 0 1 N N N -5.857 0.724  16.822 -0.177 0.236  -5.234 S1   AL1 10 
AL1 O1A  O1A  O 0 1 N N N -5.279 0.882  18.104 1.169  0.204  -5.688 O1A  AL1 11 
AL1 O2A  O2A  O 0 1 N N N -7.238 0.934  16.699 -1.219 -0.614 -5.690 O2A  AL1 12 
AL1 S2   S2   S 0 1 Y N N -6.166 3.391  15.522 1.264  0.305  -2.372 S2   AL1 13 
AL1 C6   C6   C 0 1 Y N N -4.823 4.029  14.700 0.457  -0.196 -0.886 C6   AL1 14 
AL1 C5   C5   C 0 1 Y N N -3.645 3.242  14.730 -0.796 -0.559 -1.277 C5   AL1 15 
AL1 C4   C4   C 0 1 Y N N -3.897 2.082  15.431 -1.055 -0.449 -2.646 C4   AL1 16 
AL1 N8   N8   N 0 1 N N N -3.492 5.851  13.587 -0.293 -0.692 1.640  N8   AL1 17 
AL1 S7   S7   S 0 1 N N N -4.949 5.519  13.856 1.063  -0.254 0.755  S7   AL1 18 
AL1 O3B  O3B  O 0 1 N N N -5.756 5.194  12.645 1.366  1.085  1.120  O3B  AL1 19 
AL1 O4B  O4B  O 0 1 N N N -5.752 6.572  14.530 1.953  -1.360 0.817  O4B  AL1 20 
AL1 C17  C17  C 0 1 Y N N -3.019 7.102  13.591 -0.556 -0.182 2.913  C17  AL1 21 
AL1 C18  C18  C 0 1 Y N N -3.058 7.858  12.418 -1.748 0.487  3.161  C18  AL1 22 
AL1 O23  O23  O 0 1 N N N -1.340 9.194  15.837 1.014  0.007  6.194  O23  AL1 23 
AL1 H91  1H9  H 0 1 N N N -1.715 5.232  12.554 -0.619 -2.533 0.679  H91  AL1 24 
AL1 H92  2H9  H 0 1 N N N -3.082 4.383  12.075 -1.977 -1.950 1.663  H92  AL1 25 
AL1 H101 1H10 H 0 0 N N N -1.757 2.944  13.669 -2.460 -1.792 -0.745 H101 AL1 26 
AL1 H102 2H10 H 0 0 N N N -1.670 4.172  14.843 -2.449 -0.199 0.030  H102 AL1 27 
AL1 H19  H19  H 0 1 N N N -2.504 9.744  11.497 -2.935 1.511  4.613  H19  AL1 28 
AL1 H20  H20  H 0 1 N N N -1.439 10.622 13.559 -1.290 1.227  6.420  H20  AL1 29 
AL1 H22  H22  H 0 1 N N N -2.437 6.934  15.672 1.302  -0.859 3.740  H22  AL1 30 
AL1 H241 1H24 H 0 0 N N N -0.248 10.827 16.784 1.157  0.528  8.188  H241 AL1 31 
AL1 H242 2H24 H 0 0 N N N 0.028  10.558 15.000 0.286  1.686  7.153  H242 AL1 32 
AL1 H243 3H24 H 0 0 N N N -1.453 11.266 15.486 -0.482 0.147  7.610  H243 AL1 33 
AL1 HNL1 1HNL H 0 0 N N N -5.896 -1.409 16.906 -0.816 2.105  -6.412 HNL1 AL1 34 
AL1 HNL2 2HNL H 0 0 N N N -4.490 -0.732 16.314 -0.906 2.364  -4.754 HNL2 AL1 35 
AL1 H4   H4   H 0 1 N N N -3.147 1.289  15.590 -2.024 -0.728 -3.033 H4   AL1 36 
AL1 H18  H18  H 0 1 N N N -3.534 7.456  11.507 -2.471 0.614  2.370  H18  AL1 37 
# 
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 
AL1 C3  S1   SING N N 1  
AL1 C3  S2   SING Y N 2  
AL1 C3  C4   DOUB Y N 3  
AL1 C9  C10  SING N N 4  
AL1 C9  N8   SING N N 5  
AL1 C9  H91  SING N N 6  
AL1 C9  H92  SING N N 7  
AL1 C10 C5   SING N N 8  
AL1 C10 H101 SING N N 9  
AL1 C10 H102 SING N N 10 
AL1 C19 C20  DOUB Y N 11 
AL1 C19 C18  SING Y N 12 
AL1 C19 H19  SING N N 13 
AL1 C20 C21  SING Y N 14 
AL1 C20 H20  SING N N 15 
AL1 C21 C22  DOUB Y N 16 
AL1 C21 O23  SING N N 17 
AL1 C22 C17  SING Y N 18 
AL1 C22 H22  SING N N 19 
AL1 C24 O23  SING N N 20 
AL1 C24 H241 SING N N 21 
AL1 C24 H242 SING N N 22 
AL1 C24 H243 SING N N 23 
AL1 N21 S1   SING N N 24 
AL1 N21 HNL1 SING N N 25 
AL1 N21 HNL2 SING N N 26 
AL1 S1  O1A  DOUB N N 27 
AL1 S1  O2A  DOUB N N 28 
AL1 S2  C6   SING Y N 29 
AL1 C6  C5   DOUB Y N 30 
AL1 C6  S7   SING N N 31 
AL1 C5  C4   SING Y N 32 
AL1 C4  H4   SING N N 33 
AL1 N8  S7   SING N N 34 
AL1 N8  C17  SING N N 35 
AL1 S7  O3B  DOUB N N 36 
AL1 S7  O4B  DOUB N N 37 
AL1 C17 C18  DOUB Y N 38 
AL1 C18 H18  SING N N 39 
# 
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 
AL1 SMILES           ACDLabs              10.04 O=S(=O)(c1sc3c(c1)CCN(c2cccc(OC)c2)S3(=O)=O)N                                                                                       
AL1 InChI            InChI                1.02b InChI=1/C13H14N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-4,7-8H,5-6H2,1H3,(H2,14,16,17)/f/h14H2 
AL1 InChIKey         InChI                1.02b ICIXQGGQPKFQRL-YGPBECBDCY                                                                                                           
AL1 SMILES_CANONICAL CACTVS               3.341 COc1cccc(c1)N2CCc3cc(sc3[S]2(=O)=O)[S](N)(=O)=O                                                                                     
AL1 SMILES           CACTVS               3.341 COc1cccc(c1)N2CCc3cc(sc3[S]2(=O)=O)[S](N)(=O)=O                                                                                     
AL1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cccc(c1)N2CCc3cc(sc3S2(=O)=O)S(=O)(=O)N                                                                                         
AL1 SMILES           "OpenEye OEToolkits" 1.5.0 COc1cccc(c1)N2CCc3cc(sc3S2(=O)=O)S(=O)(=O)N                                                                                         
# 
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 
AL1 "SYSTEMATIC NAME" ACDLabs              10.04 "2-(3-methoxyphenyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide" 
AL1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(3-methoxyphenyl)-1,1-dioxo-3,4-dihydrothieno[4,5-e][1,2]thiazine-6-sulfonamide         
# 
