data_SD8
# 
_chem_comp.id                                    SD8 
_chem_comp.name                                  "2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-THIAZOLE-4-CARBOXYLIC ACID ETHYLESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H20 N4 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "SDZ 880-061" 
_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                        388.507 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SD8 
_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        ? 
_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 
SD8 C1   C1   C 0 1 N N N 41.429 1.239  123.434 -0.386 0.434  -2.845 C1   SD8 1  
SD8 C2   C2   C 0 1 N N N 40.521 0.045  123.153 -1.620 0.346  -3.699 C2   SD8 2  
SD8 C3   C3   C 0 1 Y N N 42.775 -1.410 123.286 0.280  -0.014 -5.621 C3   SD8 3  
SD8 C4   C4   C 0 1 Y N N 43.780 -2.580 123.287 0.632  -0.458 -6.885 C4   SD8 4  
SD8 C5   C5   C 0 1 Y N N 45.113 -2.321 123.491 1.802  -1.171 -7.067 C5   SD8 5  
SD8 C6   C6   C 0 1 Y N N 45.591 -1.039 123.698 2.624  -1.443 -5.987 C6   SD8 6  
SD8 C7   C7   C 0 1 Y N N 44.774 0.080  123.717 2.286  -1.005 -4.724 C7   SD8 7  
SD8 C8   C8   C 0 1 Y N N 43.411 -0.028 123.583 1.107  -0.282 -4.523 C8   SD8 8  
SD8 C9   C9   C 0 1 N N N 39.748 3.152  122.693 -1.857 1.071  -0.960 C9   SD8 9  
SD8 C10  C10  C 0 1 N N N 38.550 3.706  123.518 -1.927 0.340  0.384  C10  SD8 10 
SD8 C11  C11  C 0 1 N N N 40.141 4.162  125.438 0.424  0.334  0.639  C11  SD8 11 
SD8 C12  C12  C 0 1 N N N 41.300 3.624  124.557 0.648  1.064  -0.688 C12  SD8 12 
SD8 C13  C13  C 0 1 Y N N 38.178 5.690  124.964 -0.962 0.116  2.447  C13  SD8 13 
SD8 C14  C14  C 0 1 Y N N 36.587 7.526  125.195 -1.573 -1.388 4.584  C14  SD8 14 
SD8 C15  C15  C 0 1 Y N N 37.411 7.439  126.240 -0.489 -0.546 4.610  C15  SD8 15 
SD8 C16  C16  C 0 1 N N N 37.426 8.343  127.478 0.355  -0.453 5.809  C16  SD8 16 
SD8 C17  C17  C 0 1 N N N 36.331 10.295 128.505 2.251  0.468  7.009  C17  SD8 17 
SD8 C18  C18  C 0 1 N N N 36.747 11.692 128.029 3.377  1.475  6.763  C18  SD8 18 
SD8 N1   N1   N 0 1 N N N 42.706 1.082  123.561 0.790  0.143  -3.267 N1   SD8 19 
SD8 N2   N2   N 0 1 N N N 40.853 2.600  123.548 -0.526 0.842  -1.545 N2   SD8 20 
SD8 N3   N3   N 0 1 N N N 38.959 4.625  124.626 -0.829 0.793  1.246  N3   SD8 21 
SD8 N4   N4   N 0 1 Y N N 38.199 6.248  126.166 -0.217 0.192  3.531  N4   SD8 22 
SD8 O1   O1   O 0 1 N N N 38.221 8.195  128.413 0.097  -1.126 6.788  O1   SD8 23 
SD8 O2   O2   O 0 1 N N N 36.445 9.337  127.421 1.417  0.377  5.824  O2   SD8 24 
SD8 S1   S1   S 0 1 N N N 41.044 -1.628 123.030 -1.215 0.890  -5.387 S1   SD8 25 
SD8 S2   S2   S 0 1 Y N N 36.976 6.269  124.051 -2.190 -1.086 2.934  S2   SD8 26 
SD8 H21  1H2  H 0 1 N N N 39.715 0.070  123.923 -1.980 -0.682 -3.725 H21  SD8 27 
SD8 H22  2H2  H 0 1 N N N 39.973 0.277  122.209 -2.393 0.992  -3.284 H22  SD8 28 
SD8 H4   H4   H 0 1 N N N 43.535 -3.644 123.135 -0.007 -0.246 -7.729 H4   SD8 29 
SD8 H5   H5   H 0 1 N N N 45.820 -3.167 123.488 2.075  -1.517 -8.053 H5   SD8 30 
SD8 H6   H6   H 0 1 N N N 46.674 -0.902 123.855 3.537  -2.001 -6.135 H6   SD8 31 
SD8 H7   H7   H 0 1 N N N 45.219 1.081  123.841 2.935  -1.221 -3.888 H7   SD8 32 
SD8 H91  1H9  H 0 1 N N N 39.402 2.392  121.953 -2.624 0.681  -1.630 H91  SD8 33 
SD8 H92  2H9  H 0 1 N N N 40.138 3.926  121.992 -2.012 2.139  -0.806 H92  SD8 34 
SD8 H101 1H10 H 0 0 N N N 37.806 4.200  122.850 -1.839 -0.733 0.218  H101 SD8 35 
SD8 H102 2H10 H 0 0 N N N 37.922 2.871  123.909 -2.880 0.556  0.865  H102 SD8 36 
SD8 H111 1H11 H 0 0 N N N 39.832 3.406  126.198 1.253  0.545  1.314  H111 SD8 37 
SD8 H112 2H11 H 0 0 N N N 40.498 4.968  126.119 0.368  -0.739 0.458  H112 SD8 38 
SD8 H121 1H12 H 0 0 N N N 41.841 4.461  124.058 1.539  0.670  -1.178 H121 SD8 39 
SD8 H122 2H12 H 0 0 N N N 42.125 3.222  125.189 0.772  2.131  -0.504 H122 SD8 40 
SD8 H14  H14  H 0 1 N N N 35.849 8.343  125.255 -1.948 -2.051 5.349  H14  SD8 41 
SD8 H171 1H17 H 0 0 N N N 36.906 9.974  129.404 2.680  -0.509 7.228  H171 SD8 42 
SD8 H172 2H17 H 0 0 N N N 35.310 10.295 128.953 1.647  0.798  7.854  H172 SD8 43 
SD8 H181 1H18 H 0 0 N N N 36.659 12.428 128.861 4.004  1.543  7.653  H181 SD8 44 
SD8 H182 2H18 H 0 0 N N N 37.768 11.691 127.581 3.981  1.145  5.918  H182 SD8 45 
SD8 H183 3H18 H 0 0 N N N 36.171 12.012 127.129 2.949  2.453  6.544  H183 SD8 46 
# 
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 
SD8 C1  C2   SING N N 1  
SD8 C1  N1   DOUB N N 2  
SD8 C1  N2   SING N N 3  
SD8 C2  S1   SING N N 4  
SD8 C2  H21  SING N N 5  
SD8 C2  H22  SING N N 6  
SD8 C3  C4   DOUB Y N 7  
SD8 C3  C8   SING Y N 8  
SD8 C3  S1   SING N N 9  
SD8 C4  C5   SING Y N 10 
SD8 C4  H4   SING N N 11 
SD8 C5  C6   DOUB Y N 12 
SD8 C5  H5   SING N N 13 
SD8 C6  C7   SING Y N 14 
SD8 C6  H6   SING N N 15 
SD8 C7  C8   DOUB Y N 16 
SD8 C7  H7   SING N N 17 
SD8 C8  N1   SING N N 18 
SD8 C9  C10  SING N N 19 
SD8 C9  N2   SING N N 20 
SD8 C9  H91  SING N N 21 
SD8 C9  H92  SING N N 22 
SD8 C10 N3   SING N N 23 
SD8 C10 H101 SING N N 24 
SD8 C10 H102 SING N N 25 
SD8 C11 C12  SING N N 26 
SD8 C11 N3   SING N N 27 
SD8 C11 H111 SING N N 28 
SD8 C11 H112 SING N N 29 
SD8 C12 N2   SING N N 30 
SD8 C12 H121 SING N N 31 
SD8 C12 H122 SING N N 32 
SD8 C13 N3   SING N N 33 
SD8 C13 N4   DOUB Y N 34 
SD8 C13 S2   SING Y N 35 
SD8 C14 C15  DOUB Y N 36 
SD8 C14 S2   SING Y N 37 
SD8 C14 H14  SING N N 38 
SD8 C15 C16  SING N N 39 
SD8 C15 N4   SING Y N 40 
SD8 C16 O1   DOUB N N 41 
SD8 C16 O2   SING N N 42 
SD8 C17 C18  SING N N 43 
SD8 C17 O2   SING N N 44 
SD8 C17 H171 SING N N 45 
SD8 C17 H172 SING N N 46 
SD8 C18 H181 SING N N 47 
SD8 C18 H182 SING N N 48 
SD8 C18 H183 SING N N 49 
# 
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 
SD8 SMILES           ACDLabs              10.04 O=C(OCC)c1nc(sc1)N4CCN(C2=Nc3c(SC2)cccc3)CC4                                                                                    
SD8 InChI            InChI                1.02b InChI=1/C18H20N4O2S2/c1-2-24-17(23)14-11-26-18(20-14)22-9-7-21(8-10-22)16-12-25-15-6-4-3-5-13(15)19-16/h3-6,11H,2,7-10,12H2,1H3 
SD8 InChIKey         InChI                1.02b AQJQFCRTSWIUCY-UHFFFAOYAJ                                                                                                       
SD8 SMILES_CANONICAL CACTVS               3.341 CCOC(=O)c1csc(n1)N2CCN(CC2)C3=Nc4ccccc4SC3                                                                                      
SD8 SMILES           CACTVS               3.341 CCOC(=O)c1csc(n1)N2CCN(CC2)C3=Nc4ccccc4SC3                                                                                      
SD8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOC(=O)c1csc(n1)N2CCN(CC2)C3=Nc4ccccc4SC3                                                                                      
SD8 SMILES           "OpenEye OEToolkits" 1.5.0 CCOC(=O)c1csc(n1)N2CCN(CC2)C3=Nc4ccccc4SC3                                                                                      
# 
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 
SD8 "SYSTEMATIC NAME" ACDLabs              10.04 "ethyl 2-[4-(2H-1,4-benzothiazin-3-yl)piperazin-1-yl]-1,3-thiazole-4-carboxylate" 
SD8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl 2-[4-(2H-1,4-benzothiazin-3-yl)piperazin-1-yl]-1,3-thiazole-4-carboxylate" 
# 
