data_BZ1
# 
_chem_comp.id                                    BZ1 
_chem_comp.name                                  (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-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                               "C12 H21 N3 O5 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_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                        383.507 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BZ1 
_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        3ZNC 
_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 
BZ1 C3   C3   C 0 1 N N N 0.663  37.855 22.015 -0.203 0.184  4.505  C3   BZ1 1  
BZ1 C9   C9   C 0 1 Y N N 3.859  35.617 18.605 0.448  -0.038 -0.849 C9   BZ1 2  
BZ1 C10  C10  C 0 1 Y N N 4.706  35.898 19.868 -0.846 0.123  -0.460 C10  BZ1 3  
BZ1 C11  C11  C 0 1 N N R 2.340  35.369 18.683 1.570  -0.164 0.168  C11  BZ1 4  
BZ1 C12  C12  C 0 1 N N N 1.901  35.077 20.133 1.235  0.513  1.487  C12  BZ1 5  
BZ1 S1   S1   S 0 1 N N N 7.310  35.995 16.756 -0.388 -0.072 -4.847 S1   BZ1 6  
BZ1 C4   C4   C 0 1 N N N 1.071  39.080 22.834 -0.207 -0.596 5.821  C4   BZ1 7  
BZ1 C5   C5   C 0 1 N N N 3.284  32.346 17.421 5.225  0.237  -0.419 C5   BZ1 8  
BZ1 C6   C6   C 0 1 N N N 2.131  32.814 18.323 3.924  -0.263 0.211  C6   BZ1 9  
BZ1 S2   S2   S 0 1 Y N N 6.421  36.229 19.493 -1.767 0.169  -1.964 S2   BZ1 10 
BZ1 N2   N2   N 0 1 N N N 7.125  34.909 15.506 -0.559 -1.658 -5.291 N2   BZ1 11 
BZ1 O3   O3   O 0 1 N N N 7.527  37.360 15.977 -1.587 0.573  -5.253 O3   BZ1 12 
BZ1 O4   O4   O 0 1 N N N 8.551  35.471 17.584 0.923  0.300  -5.246 O4   BZ1 13 
BZ1 C7   C7   C 0 1 Y N N 5.927  35.885 17.831 -0.387 -0.016 -3.086 C7   BZ1 14 
BZ1 C8   C8   C 0 1 Y N N 4.658  35.610 17.527 0.657  -0.102 -2.231 C8   BZ1 15 
BZ1 S3   S3   S 0 1 N N N 3.934  35.946 21.491 -1.397 0.255  1.200  S3   BZ1 16 
BZ1 O2   O2   O 0 1 N N N 4.431  37.223 22.288 -2.255 -0.853 1.429  O2   BZ1 17 
BZ1 O5   O5   O 0 1 N N N 4.201  34.637 22.362 -1.725 1.622  1.411  O5   BZ1 18 
BZ1 N3   N3   N 0 1 N N N 2.246  36.087 21.182 0.001  -0.037 2.078  N3   BZ1 19 
BZ1 N1   N1   N 0 1 N N N 1.769  34.205 17.902 2.785  0.446  -0.385 N1   BZ1 20 
BZ1 C2   C2   C 0 1 N N N 1.753  37.481 21.031 -0.002 -0.784 3.339  C2   BZ1 21 
BZ1 O1   O1   O 0 1 N N N 1.304  38.695 24.204 -0.395 0.308  6.911  O1   BZ1 22 
BZ1 C1   C1   C 0 1 N N N 0.215  38.258 25.058 -0.390 -0.476 8.105  C1   BZ1 23 
BZ1 H31  1H3  H 0 1 N N N 0.383  36.995 22.668 0.607  0.912  4.517  H31  BZ1 24 
BZ1 H32  2H3  H 0 1 N N N -0.318 38.005 21.507 -1.155 0.702  4.387  H32  BZ1 25 
BZ1 H11  H11  H 0 1 N N N 1.955  36.316 18.239 1.760  -1.221 0.354  H11  BZ1 26 
BZ1 H121 1H12 H 0 0 N N N 0.802  34.887 20.152 2.061  0.366  2.183  H121 BZ1 27 
BZ1 H122 2H12 H 0 0 N N N 2.292  34.079 20.441 1.102  1.581  1.315  H122 BZ1 28 
BZ1 H41  1H4  H 0 1 N N N 1.948  39.607 22.391 -1.018 -1.324 5.810  H41  BZ1 29 
BZ1 H42  2H4  H 0 1 N N N 0.327  39.906 22.751 0.744  -1.114 5.939  H42  BZ1 30 
BZ1 H51  1H5  H 0 1 N N N 3.553  31.310 17.734 6.070  -0.289 0.023  H51  BZ1 31 
BZ1 H52  2H5  H 0 1 N N N 3.045  32.423 16.334 5.203  0.052  -1.493 H52  BZ1 32 
BZ1 H53  3H5  H 0 1 N N N 4.153  33.043 17.429 5.328  1.307  -0.237 H53  BZ1 33 
BZ1 H61  1H6  H 0 1 N N N 1.261  32.116 18.314 3.821  -1.333 0.028  H61  BZ1 34 
BZ1 H62  2H6  H 0 1 N N N 2.369  32.736 19.409 3.946  -0.078 1.285  H62  BZ1 35 
BZ1 HN21 1HN2 H 0 0 N N N 6.985  34.031 16.006 -0.583 -1.899 -6.230 HN21 BZ1 36 
BZ1 HN22 2HN2 H 0 0 N N N 7.883  34.901 14.824 -0.636 -2.347 -4.612 HN22 BZ1 37 
BZ1 H8   H8   H 0 1 N N N 4.309  35.400 16.501 1.659  -0.219 -2.617 H8   BZ1 38 
BZ1 HN1  HN1  H 0 1 N N N 1.176  34.239 17.134 2.819  1.392  -0.036 HN1  BZ1 39 
BZ1 H21  1H2  H 0 1 N N N 1.417  37.667 19.984 -0.813 -1.513 3.327  H21  BZ1 40 
BZ1 H22  2H2  H 0 1 N N N 2.599  38.205 21.088 0.949  -1.302 3.457  H22  BZ1 41 
BZ1 H11A 1H1  H 0 0 N N N 0.395  37.960 26.117 -0.531 0.174  8.969  H11A BZ1 42 
BZ1 H12  2H1  H 0 1 N N N -0.568 39.051 25.051 -1.198 -1.206 8.064  H12  BZ1 43 
BZ1 H13  3H1  H 0 1 N N N -0.307 37.415 24.547 0.564  -0.995 8.194  H13  BZ1 44 
# 
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 
BZ1 C3  C4   SING N N 1  
BZ1 C3  C2   SING N N 2  
BZ1 C3  H31  SING N N 3  
BZ1 C3  H32  SING N N 4  
BZ1 C9  C10  DOUB Y N 5  
BZ1 C9  C11  SING N N 6  
BZ1 C9  C8   SING Y N 7  
BZ1 C10 S2   SING Y N 8  
BZ1 C10 S3   SING N N 9  
BZ1 C11 C12  SING N N 10 
BZ1 C11 N1   SING N N 11 
BZ1 C11 H11  SING N N 12 
BZ1 C12 N3   SING N N 13 
BZ1 C12 H121 SING N N 14 
BZ1 C12 H122 SING N N 15 
BZ1 S1  N2   SING N N 16 
BZ1 S1  O3   DOUB N N 17 
BZ1 S1  O4   DOUB N N 18 
BZ1 S1  C7   SING N N 19 
BZ1 C4  O1   SING N N 20 
BZ1 C4  H41  SING N N 21 
BZ1 C4  H42  SING N N 22 
BZ1 C5  C6   SING N N 23 
BZ1 C5  H51  SING N N 24 
BZ1 C5  H52  SING N N 25 
BZ1 C5  H53  SING N N 26 
BZ1 C6  N1   SING N N 27 
BZ1 C6  H61  SING N N 28 
BZ1 C6  H62  SING N N 29 
BZ1 S2  C7   SING Y N 30 
BZ1 N2  HN21 SING N N 31 
BZ1 N2  HN22 SING N N 32 
BZ1 C7  C8   DOUB Y N 33 
BZ1 C8  H8   SING N N 34 
BZ1 S3  O2   DOUB N N 35 
BZ1 S3  O5   DOUB N N 36 
BZ1 S3  N3   SING N N 37 
BZ1 N3  C2   SING N N 38 
BZ1 N1  HN1  SING N N 39 
BZ1 C2  H21  SING N N 40 
BZ1 C2  H22  SING N N 41 
BZ1 O1  C1   SING N N 42 
BZ1 C1  H11A SING N N 43 
BZ1 C1  H12  SING N N 44 
BZ1 C1  H13  SING N N 45 
# 
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 
BZ1 SMILES           ACDLabs              10.04 O=S(=O)(c1sc2c(c1)C(NCC)CN(CCCOC)S2(=O)=O)N                                                                                                      
BZ1 InChI            InChI                1.02b InChI=1/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1/f/h13H2 
BZ1 InChIKey         InChI                1.02b HCRKCZRJWPKOAR-GJNNDHFQDN                                                                                                                        
BZ1 SMILES_CANONICAL CACTVS               3.341 CCN[C@H]1CN(CCCOC)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O                                                                                              
BZ1 SMILES           CACTVS               3.341 CCN[CH]1CN(CCCOC)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O                                                                                               
BZ1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCN[C@H]1C[N@@](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCCOC                                                                                              
BZ1 SMILES           "OpenEye OEToolkits" 1.5.0 CCNC1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCCOC                                                                                                      
# 
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 
BZ1 "SYSTEMATIC NAME" ACDLabs              10.04 "(4R)-4-(ethylamino)-2-(3-methoxypropyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide" 
BZ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,4R)-4-ethylamino-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[4,5-e][1,2]thiazine-6-sulfonamide        
# 
