data_SKW
#

_chem_comp.id                                   SKW
_chem_comp.name                                 "~{N}-[3-[(4~{S})-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H17 Br N4 O S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(S)-N-(3-(2-amino-4-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl)phenyl)-5-bromopicolinamide"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-11-24
_chem_comp.pdbx_modified_date                   2021-04-23
_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                       405.312
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SKW
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       7B1E
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
SKW  C6   C1   C   0  1  Y  N  N  27.627  78.200  17.718   2.688   0.856   0.054  C6   SKW   1  
SKW  C7   C2   C   0  1  Y  N  N  27.773  79.437  17.051   3.791   1.653  -0.242  C7   SKW   2  
SKW  C15  C3   C   0  1  Y  N  N  29.428  75.595  19.845  -1.020   1.244   0.338  C15  SKW   3  
SKW  C21  C4   C   0  1  Y  N  N  31.151  75.275  21.565  -2.499   3.101   0.675  C21  SKW   4  
SKW  BR1  BR1  BR  0  0  N  N  N  24.317  79.571  14.791   6.851  -1.130  -0.070  BR1  SKW   5  
SKW  C2   C5   C   0  1  Y  N  N  25.634  79.007  15.945   5.160  -0.285  -0.027  C2   SKW   6  
SKW  C3   C6   C   0  1  Y  N  N  25.534  77.776  16.622   4.018  -1.017   0.266  C3   SKW   7  
SKW  N5   N1   N   0  1  Y  N  N  26.529  77.419  17.480   2.837  -0.441   0.298  N5   SKW   8  
SKW  C9   C7   C   0  1  Y  N  N  26.759  79.829  16.162   5.049   1.073  -0.283  C9   SKW   9  
SKW  C11  C8   C   0  1  N  N  N  28.650  77.703  18.703   1.337   1.461   0.102  C11  SKW  10  
SKW  O12  O1   O   0  1  N  N  N  29.436  78.514  19.181   1.195   2.648  -0.116  O12  SKW  11  
SKW  N13  N2   N   0  1  N  N  N  28.607  76.377  18.983   0.265   0.695   0.387  N13  SKW  12  
SKW  C16  C9   C   0  1  Y  N  N  29.280  74.194  19.775  -2.092   0.470  -0.087  C16  SKW  13  
SKW  C18  C10  C   0  1  Y  N  N  30.039  73.292  20.569  -3.361   1.014  -0.129  C18  SKW  14  
SKW  C19  C11  C   0  1  Y  N  N  30.984  73.874  21.471  -3.564   2.328   0.251  C19  SKW  15  
SKW  C23  C12  C   0  1  Y  N  N  30.377  76.134  20.754  -1.228   2.564   0.719  C23  SKW  16  
SKW  C25  C13  C   0  1  N  N  S  29.832  71.745  20.428  -4.524   0.175  -0.590  C25  SKW  17  
SKW  N26  N3   N   0  1  N  N  N  28.565  71.446  19.734  -4.248  -1.213  -0.289  N26  SKW  18  
SKW  C27  C14  C   0  1  N  N  N  28.522  71.177  18.468  -5.052  -2.112   0.140  C27  SKW  19  
SKW  S28  S1   S   0  1  N  N  N  29.864  71.102  17.327  -6.747  -1.821   0.507  S28  SKW  20  
SKW  C29  C15  C   0  1  N  N  N  31.340  71.389  18.348  -6.968  -0.222  -0.319  C29  SKW  21  
SKW  C32  C16  C   0  1  N  N  N  31.085  71.023  19.831  -5.794   0.680   0.086  C32  SKW  22  
SKW  N35  N4   N   0  1  N  N  N  27.373  70.921  17.900  -4.560  -3.383   0.325  N35  SKW  23  
SKW  C38  C17  C   0  1  N  N  N  29.618  71.070  21.820  -4.675   0.331  -2.105  C38  SKW  24  
SKW  H1   H1   H   0  1  N  N  N  28.638  80.062  17.220   3.668   2.708  -0.436  H1   SKW  25  
SKW  H2   H2   H   0  1  N  N  N  31.870  75.688  22.257  -2.661   4.127   0.971  H2   SKW  26  
SKW  H3   H3   H   0  1  N  N  N  24.685  77.128  16.464   4.101  -2.074   0.470  H3   SKW  27  
SKW  H4   H4   H   0  1  N  N  N  26.842  80.770  15.639   5.923   1.665  -0.514  H4   SKW  28  
SKW  H5   H5   H   0  1  N  N  N  27.887  75.869  18.511   0.385  -0.237   0.627  H5   SKW  29  
SKW  H6   H6   H   0  1  N  N  N  28.555  73.787  19.085  -1.933  -0.556  -0.384  H6   SKW  30  
SKW  H7   H7   H   0  1  N  N  N  31.584  73.228  22.095  -4.557   2.750   0.217  H7   SKW  31  
SKW  H8   H8   H   0  1  N  N  N  30.507  77.204  20.825  -0.397   3.167   1.054  H8   SKW  32  
SKW  H9   H9   H   0  1  N  N  N  32.165  70.771  17.964  -6.971  -0.363  -1.400  H9   SKW  33  
SKW  H10  H10  H   0  1  N  N  N  31.617  72.452  18.285  -7.907   0.230  -0.002  H10  SKW  34  
SKW  H11  H11  H   0  1  N  N  N  30.932  69.936  19.903  -5.669   0.652   1.168  H11  SKW  35  
SKW  H12  H12  H   0  1  N  N  N  31.969  71.309  20.420  -5.992   1.703  -0.234  H12  SKW  36  
SKW  H13  H13  H   0  1  N  N  N  27.334  70.714  16.923  -3.629  -3.576   0.132  H13  SKW  37  
SKW  H14  H14  H   0  1  N  N  N  26.533  70.932  18.443  -5.144  -4.087   0.649  H14  SKW  38  
SKW  H15  H15  H   0  1  N  N  N  30.510  71.225  22.444  -3.762  -0.003  -2.597  H15  SKW  39  
SKW  H16  H16  H   0  1  N  N  N  28.743  71.518  22.314  -5.515  -0.273  -2.450  H16  SKW  40  
SKW  H17  H17  H   0  1  N  N  N  29.449  69.992  21.682  -4.857   1.378  -2.346  H17  SKW  41  
#   #
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
SKW  BR1  C2   SING  N  N   1  
SKW  C2   C9   DOUB  Y  N   2  
SKW  C2   C3   SING  Y  N   3  
SKW  C9   C7   SING  Y  N   4  
SKW  C3   N5   DOUB  Y  N   5  
SKW  C7   C6   DOUB  Y  N   6  
SKW  S28  C29  SING  N  N   7  
SKW  S28  C27  SING  N  N   8  
SKW  N5   C6   SING  Y  N   9  
SKW  C6   C11  SING  N  N  10  
SKW  N35  C27  SING  N  N  11  
SKW  C29  C32  SING  N  N  12  
SKW  C27  N26  DOUB  N  N  13  
SKW  C11  N13  SING  N  N  14  
SKW  C11  O12  DOUB  N  N  15  
SKW  N13  C15  SING  N  N  16  
SKW  N26  C25  SING  N  N  17  
SKW  C16  C15  DOUB  Y  N  18  
SKW  C16  C18  SING  Y  N  19  
SKW  C32  C25  SING  N  N  20  
SKW  C15  C23  SING  Y  N  21  
SKW  C25  C18  SING  N  N  22  
SKW  C25  C38  SING  N  N  23  
SKW  C18  C19  DOUB  Y  N  24  
SKW  C23  C21  DOUB  Y  N  25  
SKW  C19  C21  SING  Y  N  26  
SKW  C7   H1   SING  N  N  27  
SKW  C21  H2   SING  N  N  28  
SKW  C3   H3   SING  N  N  29  
SKW  C9   H4   SING  N  N  30  
SKW  N13  H5   SING  N  N  31  
SKW  C16  H6   SING  N  N  32  
SKW  C19  H7   SING  N  N  33  
SKW  C23  H8   SING  N  N  34  
SKW  C29  H9   SING  N  N  35  
SKW  C29  H10  SING  N  N  36  
SKW  C32  H11  SING  N  N  37  
SKW  C32  H12  SING  N  N  38  
SKW  N35  H13  SING  N  N  39  
SKW  N35  H14  SING  N  N  40  
SKW  C38  H15  SING  N  N  41  
SKW  C38  H16  SING  N  N  42  
SKW  C38  H17  SING  N  N  43  
#   #
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
SKW  InChI             InChI                 1.03   "InChI=1S/C17H17BrN4OS/c1-17(7-8-24-16(19)22-17)11-3-2-4-13(9-11)21-15(23)14-6-5-12(18)10-20-14/h2-6,9-10H,7-8H2,1H3,(H2,19,22)(H,21,23)/t17-/m0/s1"  
SKW  InChIKey          InChI                 1.03   FSIYTVBWWROBPT-KRWDZBQOSA-N  
SKW  SMILES_CANONICAL  CACTVS                3.385  "C[C@]1(CCSC(=N1)N)c2cccc(NC(=O)c3ccc(Br)cn3)c2"  
SKW  SMILES            CACTVS                3.385  "C[C]1(CCSC(=N1)N)c2cccc(NC(=O)c3ccc(Br)cn3)c2"  
SKW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@]1(CCSC(=N1)N)c2cccc(c2)NC(=O)c3ccc(cn3)Br"  
SKW  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1(CCSC(=N1)N)c2cccc(c2)NC(=O)c3ccc(cn3)Br"  
#
_pdbx_chem_comp_identifier.comp_id          SKW
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "~{N}-[3-[(4~{S})-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     SKW
_pdbx_chem_comp_synonyms.name        "(S)-N-(3-(2-amino-4-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl)phenyl)-5-bromopicolinamide"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SKW  "Create component"  2020-11-24  PDBE  
SKW  "Initial release"   2021-04-28  RCSB  
##
