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                   2020-06-17
_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  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"  
SD8  InChI             InChI                 1.03   "InChI=1S/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                 1.03   AQJQFCRTSWIUCY-UHFFFAOYSA-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
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"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SD8  "Create component"   1999-07-08  RCSB  
SD8  "Modify descriptor"  2011-06-04  RCSB  
SD8  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     SD8
_pdbx_chem_comp_synonyms.name        "SDZ 880-061"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
