data_SWS
#

_chem_comp.id                                   SWS
_chem_comp.name                                 "7-(azetidin-1-yl)-~{N}-[4-(2-oxidanylpropan-2-yl)cyclohexyl]-1,6-naphthyridine-3-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H28 N4 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-13
_chem_comp.pdbx_modified_date                   2020-10-30
_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                       368.473
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SWS
_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       6W58
_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
SWS  C10  C1   C  0  1  N  N  N  68.095  -3.950  80.089  -5.027   0.887   0.703  C10  SWS   1  
SWS  C15  C2   C  0  1  Y  N  N  62.975  -7.569  76.264   1.148  -1.179   0.279  C15  SWS   2  
SWS  C17  C3   C  0  1  Y  N  N  60.736  -7.087  76.396   3.393  -0.643   0.327  C17  SWS   3  
SWS  C21  C4   C  0  1  Y  N  N  59.832  -5.447  77.909   4.190   1.587  -0.241  C21  SWS   4  
SWS  C22  C5   C  0  1  Y  N  N  60.985  -6.121  77.411   3.120   0.694  -0.073  C22  SWS   5  
SWS  C26  C6   C  0  1  N  N  N  55.704  -6.138  74.685   8.855  -0.260  -0.426  C26  SWS   6  
SWS  C01  C7   C  0  1  N  N  N  71.192  -3.512  78.998  -8.081  -1.267  -0.222  C01  SWS   7  
SWS  C02  C8   C  0  1  N  N  N  70.103  -2.512  79.368  -7.289  -0.006   0.130  C02  SWS   8  
SWS  C03  C9   C  0  1  N  N  N  70.213  -2.123  80.835  -7.857   0.613   1.409  C03  SWS   9  
SWS  C05  C10  C  0  1  N  N  N  68.692  -3.041  79.017  -5.820  -0.373   0.351  C05  SWS  10  
SWS  C06  C11  C  0  1  N  N  N  68.624  -3.764  77.673  -5.251  -0.992  -0.928  C06  SWS  11  
SWS  C07  C12  C  0  1  N  N  N  67.201  -4.175  77.319  -3.782  -1.359  -0.707  C07  SWS  12  
SWS  C08  C13  C  0  1  N  N  N  66.576  -5.041  78.398  -2.990  -0.098  -0.355  C08  SWS  13  
SWS  C09  C14  C  0  1  N  N  N  66.668  -4.360  79.751  -3.558   0.521   0.924  C09  SWS  14  
SWS  C12  C15  C  0  1  N  N  N  64.783  -6.523  77.590  -0.623   0.480  -0.320  C12  SWS  15  
SWS  C14  C16  C  0  1  Y  N  N  63.333  -6.662  77.259   0.795   0.126  -0.108  C14  SWS  16  
SWS  C18  C17  C  0  1  Y  N  N  59.432  -7.316  75.942   4.732  -1.007   0.537  C18  SWS  17  
SWS  C19  C18  C  0  1  Y  N  N  58.426  -6.575  76.541   5.716  -0.055   0.346  C19  SWS  18  
SWS  C23  C19  C  0  1  Y  N  N  62.312  -5.929  77.822   1.790   1.082  -0.289  C23  SWS  19  
SWS  C25  C20  C  0  1  N  N  N  55.955  -5.917  76.183   7.592  -1.117  -0.624  C25  SWS  20  
SWS  C27  C21  C  0  1  N  N  N  56.829  -7.179  74.689   7.939   0.745   0.297  C27  SWS  21  
SWS  N11  N1   N  0  1  N  N  N  65.179  -5.334  78.067  -1.583  -0.449  -0.144  N11  SWS  22  
SWS  N16  N2   N  0  1  Y  N  N  61.763  -7.802  75.837   2.396  -1.520   0.481  N16  SWS  23  
SWS  N20  N3   N  0  1  Y  N  N  58.599  -5.652  77.496   5.422   1.188  -0.030  N20  SWS  24  
SWS  N24  N4   N  0  1  N  N  N  57.152  -6.777  76.072   7.044  -0.405   0.551  N24  SWS  25  
SWS  O04  O1   O  0  1  N  N  N  70.315  -1.325  78.579  -7.389   0.935  -0.940  O04  SWS  26  
SWS  O13  O2   O  0  1  N  N  N  65.575  -7.430  77.356  -0.924   1.609  -0.655  O13  SWS  27  
SWS  H1   H1   H  0  1  N  N  N  68.715  -4.855  80.174  -5.104   1.605  -0.113  H1   SWS  28  
SWS  H2   H2   H  0  1  N  N  N  68.094  -3.414  81.050  -5.432   1.328   1.614  H2   SWS  29  
SWS  H3   H3   H  0  1  N  N  N  63.774  -8.131  75.803   0.371  -1.916   0.419  H3   SWS  30  
SWS  H4   H4   H  0  1  N  N  N  59.982  -4.711  78.685   3.998   2.606  -0.545  H4   SWS  31  
SWS  H5   H5   H  0  1  N  N  N  55.902  -5.257  74.056   9.600  -0.720   0.224  H5   SWS  32  
SWS  H6   H6   H  0  1  N  N  N  54.710  -6.544  74.446   9.277   0.122  -1.355  H6   SWS  33  
SWS  H7   H7   H  0  1  N  N  N  71.059  -4.433  79.584  -9.128  -1.005  -0.379  H7   SWS  34  
SWS  H8   H8   H  0  1  N  N  N  71.125  -3.747  77.926  -7.676  -1.708  -1.133  H8   SWS  35  
SWS  H9   H9   H  0  1  N  N  N  72.178  -3.077  79.217  -8.005  -1.985   0.594  H9   SWS  36  
SWS  H10  H10  H  0  1  N  N  N  70.055  -3.012  81.463  -7.780  -0.105   2.225  H10  SWS  37  
SWS  H11  H11  H  0  1  N  N  N  71.213  -1.709  81.030  -7.293   1.510   1.660  H11  SWS  38  
SWS  H12  H12  H  0  1  N  N  N  69.450  -1.367  81.072  -8.904   0.874   1.252  H12  SWS  39  
SWS  H13  H13  H  0  1  N  N  N  68.035  -2.162  78.941  -5.743  -1.091   1.167  H13  SWS  40  
SWS  H14  H14  H  0  1  N  N  N  69.252  -4.665  77.722  -5.816  -1.890  -1.179  H14  SWS  41  
SWS  H15  H15  H  0  1  N  N  N  69.006  -3.093  76.889  -5.328  -0.274  -1.744  H15  SWS  42  
SWS  H16  H16  H  0  1  N  N  N  66.590  -3.269  77.192  -3.705  -2.076   0.109  H16  SWS  43  
SWS  H17  H17  H  0  1  N  N  N  67.219  -4.740  76.375  -3.377  -1.799  -1.618  H17  SWS  44  
SWS  H18  H18  H  0  1  N  N  N  67.137  -5.986  78.449  -3.066   0.620  -1.171  H18  SWS  45  
SWS  H19  H19  H  0  1  N  N  N  66.034  -3.461  79.740  -2.993   1.419   1.175  H19  SWS  46  
SWS  H20  H20  H  0  1  N  N  N  66.306  -5.055  80.523  -3.481  -0.197   1.740  H20  SWS  47  
SWS  H21  H21  H  0  1  N  N  N  59.220  -8.034  75.164   4.988  -2.010   0.842  H21  SWS  48  
SWS  H22  H22  H  0  1  N  N  N  62.535  -5.200  78.587   1.546   2.092  -0.586  H22  SWS  49  
SWS  H23  H23  H  0  1  N  N  N  56.169  -4.874  76.459   7.060  -0.907  -1.553  H23  SWS  50  
SWS  H24  H24  H  0  1  N  N  N  55.168  -6.316  76.840   7.753  -2.182  -0.459  H24  SWS  51  
SWS  H25  H25  H  0  1  N  N  N  56.486  -8.219  74.587   8.378   1.168   1.201  H25  SWS  52  
SWS  H26  H26  H  0  1  N  N  N  57.630  -6.984  73.961   7.510   1.500  -0.362  H26  SWS  53  
SWS  H27  H27  H  0  1  N  N  N  64.493  -4.619  78.202  -1.343  -1.350   0.123  H27  SWS  54  
SWS  H28  H28  H  0  1  N  N  N  69.649  -0.681  78.789  -6.910   1.760  -0.785  H28  SWS  55  
#   #
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
SWS  C26  C27  SING  N  N   1  
SWS  C26  C25  SING  N  N   2  
SWS  C27  N24  SING  N  N   3  
SWS  N16  C15  DOUB  Y  N   4  
SWS  N16  C17  SING  Y  N   5  
SWS  C18  C17  DOUB  Y  N   6  
SWS  C18  C19  SING  Y  N   7  
SWS  N24  C25  SING  N  N   8  
SWS  N24  C19  SING  N  N   9  
SWS  C15  C14  SING  Y  N  10  
SWS  C17  C22  SING  Y  N  11  
SWS  C19  N20  DOUB  Y  N  12  
SWS  C14  C12  SING  N  N  13  
SWS  C14  C23  DOUB  Y  N  14  
SWS  C07  C06  SING  N  N  15  
SWS  C07  C08  SING  N  N  16  
SWS  O13  C12  DOUB  N  N  17  
SWS  C22  C23  SING  Y  N  18  
SWS  C22  C21  DOUB  Y  N  19  
SWS  N20  C21  SING  Y  N  20  
SWS  C12  N11  SING  N  N  21  
SWS  C06  C05  SING  N  N  22  
SWS  N11  C08  SING  N  N  23  
SWS  C08  C09  SING  N  N  24  
SWS  O04  C02  SING  N  N  25  
SWS  C01  C02  SING  N  N  26  
SWS  C05  C02  SING  N  N  27  
SWS  C05  C10  SING  N  N  28  
SWS  C02  C03  SING  N  N  29  
SWS  C09  C10  SING  N  N  30  
SWS  C10  H1   SING  N  N  31  
SWS  C10  H2   SING  N  N  32  
SWS  C15  H3   SING  N  N  33  
SWS  C21  H4   SING  N  N  34  
SWS  C26  H5   SING  N  N  35  
SWS  C26  H6   SING  N  N  36  
SWS  C01  H7   SING  N  N  37  
SWS  C01  H8   SING  N  N  38  
SWS  C01  H9   SING  N  N  39  
SWS  C03  H10  SING  N  N  40  
SWS  C03  H11  SING  N  N  41  
SWS  C03  H12  SING  N  N  42  
SWS  C05  H13  SING  N  N  43  
SWS  C06  H14  SING  N  N  44  
SWS  C06  H15  SING  N  N  45  
SWS  C07  H16  SING  N  N  46  
SWS  C07  H17  SING  N  N  47  
SWS  C08  H18  SING  N  N  48  
SWS  C09  H19  SING  N  N  49  
SWS  C09  H20  SING  N  N  50  
SWS  C18  H21  SING  N  N  51  
SWS  C23  H22  SING  N  N  52  
SWS  C25  H23  SING  N  N  53  
SWS  C25  H24  SING  N  N  54  
SWS  C27  H25  SING  N  N  55  
SWS  C27  H26  SING  N  N  56  
SWS  N11  H27  SING  N  N  57  
SWS  O04  H28  SING  N  N  58  
#   #
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
SWS  InChI             InChI                 1.03   "InChI=1S/C21H28N4O2/c1-21(2,27)16-4-6-17(7-5-16)24-20(26)15-10-14-12-23-19(25-8-3-9-25)11-18(14)22-13-15/h10-13,16-17,27H,3-9H2,1-2H3,(H,24,26)/t16-,17-"  
SWS  InChIKey          InChI                 1.03   YBOJDFGHCNHNOW-QAQDUYKDSA-N  
SWS  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c2cnc3cc(ncc3c2)N4CCC4"  
SWS  SMILES            CACTVS                3.385  "CC(C)(O)[CH]1CC[CH](CC1)NC(=O)c2cnc3cc(ncc3c2)N4CCC4"  
SWS  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)(C1CCC(CC1)NC(=O)c2cc3cnc(cc3nc2)N4CCC4)O"  
SWS  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)(C1CCC(CC1)NC(=O)c2cc3cnc(cc3nc2)N4CCC4)O"  
#
_pdbx_chem_comp_identifier.comp_id          SWS
_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       "7-(azetidin-1-yl)-~{N}-[4-(2-oxidanylpropan-2-yl)cyclohexyl]-1,6-naphthyridine-3-carboxamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SWS  "Create component"  2020-03-13  RCSB  
SWS  "Initial release"   2020-11-04  RCSB  
##
