data_SWP
#

_chem_comp.id                                   SWP
_chem_comp.name                                 "methyl ((10R,14S)-14-(4-(3-chloro-2,6-difluorophenyl)-6-oxo-3,6-dihydro- 1(2h)-pyridinyl)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.0~2,7~]nonadeca- 1(19),2,4,6,15,17-hexaen-5-yl)carbamate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C31 H29 Cl F2 N4 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-12
_chem_comp.pdbx_modified_date                   2020-06-05
_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                       595.036
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SWP
_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       6W50
_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
SWP  N14  N1   N   0  1  N  N  N  47.564  -22.427  33.036  -5.797   2.060   0.615  N14  SWP   1  
SWP  C13  C1   C   0  1  Y  N  N  44.421  -22.394  31.061  -3.348  -0.661   0.287  C13  SWP   2  
SWP  C18  C2   C   0  1  N  N  N  50.728  -22.031  34.574  -7.104   5.338  -0.267  C18  SWP   3  
SWP  C15  C3   C   0  1  N  N  N  48.869  -22.046  33.118  -6.028   3.221  -0.028  C15  SWP   4  
SWP  C20  C4   C   0  1  N  N  N  42.698  -23.875  30.002  -2.080  -1.112   2.247  C20  SWP   5  
SWP  C21  C5   C   0  1  N  N  R  41.313  -24.457  30.230  -1.405  -2.092   3.174  C21  SWP   6  
SWP  C23  C6   C   0  1  N  N  N  40.114  -23.540  29.902  -0.881  -3.308   2.419  C23  SWP   7  
SWP  C24  C7   C   0  1  N  N  N  39.186  -18.389  29.665   2.981  -2.435  -0.019  C24  SWP   8  
SWP  C11  C8   C   0  1  Y  N  N  46.618  -22.060  32.035  -4.963   1.097   0.040  C11  SWP   9  
SWP  C12  C9   C   0  1  Y  N  N  45.370  -22.682  32.043  -4.179   0.286   0.850  C12  SWP  10  
SWP  C34  C10  C   0  1  Y  N  N  34.881  -14.378  29.104   5.566   2.879  -0.426  C34  SWP  11  
SWP  C27  C11  C   0  1  N  N  N  37.474  -17.972  27.459   1.811   0.122  -0.258  C27  SWP  12  
SWP  C33  C12  C   0  1  Y  N  N  35.335  -13.260  28.432   5.633   3.418   0.847  C33  SWP  13  
SWP  CL1  CL1  CL  0  0  N  N  N  33.401  -14.324  30.023   6.457   3.609  -1.724  CL1  SWP  14  
SWP  C2   C13  C   0  1  N  N  S  39.998  -20.497  28.798   0.928  -3.452  -0.826  C2   SWP  15  
SWP  C3   C14  C   0  1  N  N  N  39.344  -21.710  28.110   0.565  -4.046   0.528  C3   SWP  16  
SWP  C4   C15  C   0  1  N  N  N  39.981  -23.102  28.429   0.357  -2.966   1.589  C4   SWP  17  
SWP  N5   N2   N   0  1  N  N  N  39.263  -19.229  28.587   1.810  -2.297  -0.666  N5   SWP  18  
SWP  C6   C16  C   0  1  Y  N  N  41.443  -20.482  28.429  -0.318  -3.055  -1.574  C6   SWP  19  
SWP  C7   C17  C   0  1  Y  N  N  43.706  -20.997  29.053  -2.326  -1.750  -1.700  C7   SWP  20  
SWP  C8   C18  C   0  1  Y  N  N  44.703  -21.421  30.076  -3.264  -0.767  -1.113  C8   SWP  21  
SWP  C9   C19  C   0  1  Y  N  N  45.950  -20.795  30.098  -4.082   0.017  -1.916  C9   SWP  22  
SWP  C10  C20  C   0  1  Y  N  N  46.902  -21.120  31.046  -4.922   0.950  -1.343  C10  SWP  23  
SWP  O16  O1   O   0  1  N  N  N  49.473  -21.375  32.310  -5.446   3.468  -1.066  O16  SWP  24  
SWP  O17  O2   O   0  1  N  N  N  49.411  -22.533  34.243  -6.905   4.108   0.479  O17  SWP  25  
SWP  N19  N3   N   0  1  N  N  N  43.190  -23.117  31.029  -2.580  -1.551   1.061  N19  SWP  26  
SWP  O22  O3   O   0  1  N  N  N  43.296  -24.040  28.941  -2.161   0.062   2.564  O22  SWP  27  
SWP  C25  C21  C   0  1  N  N  N  38.475  -17.128  29.491   3.796  -1.256   0.271  C25  SWP  28  
SWP  C26  C22  C   0  1  N  N  N  37.669  -16.883  28.451   3.256  -0.026   0.141  C26  SWP  29  
SWP  C28  C23  C   0  1  N  N  N  38.701  -18.857  27.283   1.411  -0.999  -1.211  C28  SWP  30  
SWP  O29  O4   O   0  1  N  N  N  39.707  -18.675  30.741   3.359  -3.539   0.329  O29  SWP  31  
SWP  C30  C24  C   0  1  Y  N  N  36.825  -15.659  28.372   4.077   1.168   0.385  C30  SWP  32  
SWP  C31  C25  C   0  1  Y  N  N  37.227  -14.507  27.698   4.148   1.726   1.669  C31  SWP  33  
SWP  C32  C26  C   0  1  Y  N  N  36.521  -13.323  27.716   4.928   2.844   1.889  C32  SWP  34  
SWP  C35  C27  C   0  1  Y  N  N  35.618  -15.547  29.050   4.795   1.756  -0.665  C35  SWP  35  
SWP  F36  F1   F   0  1  N  N  N  38.380  -14.555  26.994   3.460   1.168   2.688  F36  SWP  36  
SWP  F37  F2   F   0  1  N  N  N  35.108  -16.630  29.654   4.735   1.227  -1.907  F37  SWP  37  
SWP  C38  C28  C   0  1  N  N  N  41.198  -25.791  29.496  -0.265  -1.392   3.917  C38  SWP  38  
SWP  N39  N4   N   0  1  Y  N  N  41.764  -20.333  27.132  -0.598  -3.609  -2.737  N39  SWP  39  
SWP  C40  C29  C   0  1  Y  N  N  43.052  -20.530  26.796  -1.685  -3.290  -3.415  C40  SWP  40  
SWP  C41  C30  C   0  1  Y  N  N  44.041  -20.867  27.705  -2.584  -2.362  -2.932  C41  SWP  41  
SWP  C42  C31  C   0  1  Y  N  N  42.381  -20.777  29.408  -1.152  -2.105  -1.029  C42  SWP  42  
SWP  H51  H1   H   0  1  N  N  N  47.232  -23.032  33.759  -6.206   1.893   1.479  H51  SWP  43  
SWP  H52  H2   H   0  1  N  N  N  51.073  -22.495  35.510  -6.158   5.873  -0.345  H52  SWP  44  
SWP  H53  H3   H   0  1  N  N  N  51.429  -22.277  33.763  -7.471   5.102  -1.266  H53  SWP  45  
SWP  H54  H4   H   0  1  N  N  N  50.683  -20.939  34.701  -7.834   5.962   0.250  H54  SWP  46  
SWP  H56  H5   H   0  1  N  N  N  41.242  -24.685  31.304  -2.142  -2.430   3.916  H56  SWP  47  
SWP  H58  H6   H   0  1  N  N  N  40.207  -22.632  30.516  -0.611  -4.088   3.141  H58  SWP  48  
SWP  H57  H7   H   0  1  N  N  N  39.194  -24.077  30.178  -1.657  -3.709   1.767  H57  SWP  49  
SWP  H50  H8   H   0  1  N  N  N  45.135  -23.396  32.819  -4.233   0.395   1.925  H50  SWP  50  
SWP  H60  H9   H   0  1  N  N  N  37.229  -17.519  26.487   1.183   0.076   0.632  H60  SWP  51  
SWP  H61  H10  H   0  1  N  N  N  36.635  -18.601  27.792   1.668   1.084  -0.751  H61  SWP  52  
SWP  H65  H11  H   0  1  N  N  N  34.769  -12.341  28.464   6.241   4.293   1.027  H65  SWP  53  
SWP  H43  H12  H   0  1  N  N  N  39.956  -20.706  29.877   1.457  -4.214  -1.414  H43  SWP  54  
SWP  H44  H13  H   0  1  N  N  N  39.404  -21.553  27.023  -0.351  -4.634   0.431  H44  SWP  55  
SWP  H45  H14  H   0  1  N  N  N  38.289  -21.744  28.418   1.369  -4.713   0.854  H45  SWP  56  
SWP  H47  H15  H   0  1  N  N  N  39.369  -23.861  27.920   0.239  -1.990   1.135  H47  SWP  57  
SWP  H46  H16  H   0  1  N  N  N  40.994  -23.100  28.000   1.235  -2.955   2.244  H46  SWP  58  
SWP  H48  H17  H   0  1  N  N  N  46.176  -20.041  29.359  -4.062  -0.100  -2.991  H48  SWP  59  
SWP  H49  H18  H   0  1  N  N  N  47.871  -20.643  31.020  -5.547   1.568  -1.969  H49  SWP  60  
SWP  H55  H19  H   0  1  N  N  N  42.623  -23.063  31.851  -2.439  -2.469   0.757  H55  SWP  61  
SWP  H59  H20  H   0  1  N  N  N  38.605  -16.356  30.235   4.823  -1.368   0.588  H59  SWP  62  
SWP  H63  H21  H   0  1  N  N  N  38.413  -19.769  26.740   0.330  -0.982  -1.354  H63  SWP  63  
SWP  H62  H22  H   0  1  N  N  N  39.461  -18.310  26.705   1.902  -0.847  -2.172  H62  SWP  64  
SWP  H64  H23  H   0  1  N  N  N  36.886  -12.459  27.181   4.987   3.272   2.879  H64  SWP  65  
SWP  H68  H24  H   0  1  N  N  N  42.062  -26.424  29.746  -0.665  -0.561   4.497  H68  SWP  66  
SWP  H67  H25  H   0  1  N  N  N  40.271  -26.299  29.802   0.222  -2.101   4.586  H67  SWP  67  
SWP  H66  H26  H   0  1  N  N  N  41.177  -25.612  28.411   0.461  -1.016   3.196  H66  SWP  68  
SWP  H69  H27  H   0  1  N  N  N  43.330  -20.419  25.758  -1.875  -3.765  -4.366  H69  SWP  69  
SWP  H70  H28  H   0  1  N  N  N  45.057  -21.027  27.375  -3.473  -2.114  -3.493  H70  SWP  70  
SWP  H71  H29  H   0  1  N  N  N  42.082  -20.835  30.444  -0.889  -1.613  -0.104  H71  SWP  71  
#   #
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
SWP  C40  N39  DOUB  Y  N   1  
SWP  C40  C41  SING  Y  N   2  
SWP  F36  C31  SING  N  N   3  
SWP  N39  C6   SING  Y  N   4  
SWP  C28  C27  SING  N  N   5  
SWP  C28  N5   SING  N  N   6  
SWP  C27  C26  SING  N  N   7  
SWP  C31  C32  DOUB  Y  N   8  
SWP  C31  C30  SING  Y  N   9  
SWP  C41  C7   DOUB  Y  N  10  
SWP  C32  C33  SING  Y  N  11  
SWP  C3   C4   SING  N  N  12  
SWP  C3   C2   SING  N  N  13  
SWP  C30  C26  SING  N  N  14  
SWP  C30  C35  DOUB  Y  N  15  
SWP  C4   C23  SING  N  N  16  
SWP  C6   C2   SING  N  N  17  
SWP  C6   C42  DOUB  Y  N  18  
SWP  C33  C34  DOUB  Y  N  19  
SWP  C26  C25  DOUB  N  N  20  
SWP  N5   C2   SING  N  N  21  
SWP  N5   C24  SING  N  N  22  
SWP  O22  C20  DOUB  N  N  23  
SWP  C35  C34  SING  Y  N  24  
SWP  C35  F37  SING  N  N  25  
SWP  C7   C42  SING  Y  N  26  
SWP  C7   C8   SING  N  N  27  
SWP  C34  CL1  SING  N  N  28  
SWP  C25  C24  SING  N  N  29  
SWP  C38  C21  SING  N  N  30  
SWP  C24  O29  DOUB  N  N  31  
SWP  C23  C21  SING  N  N  32  
SWP  C20  C21  SING  N  N  33  
SWP  C20  N19  SING  N  N  34  
SWP  C8   C9   DOUB  Y  N  35  
SWP  C8   C13  SING  Y  N  36  
SWP  C9   C10  SING  Y  N  37  
SWP  N19  C13  SING  N  N  38  
SWP  C10  C11  DOUB  Y  N  39  
SWP  C13  C12  DOUB  Y  N  40  
SWP  C11  C12  SING  Y  N  41  
SWP  C11  N14  SING  N  N  42  
SWP  O16  C15  DOUB  N  N  43  
SWP  N14  C15  SING  N  N  44  
SWP  C15  O17  SING  N  N  45  
SWP  O17  C18  SING  N  N  46  
SWP  N14  H51  SING  N  N  47  
SWP  C18  H52  SING  N  N  48  
SWP  C18  H53  SING  N  N  49  
SWP  C18  H54  SING  N  N  50  
SWP  C21  H56  SING  N  N  51  
SWP  C23  H58  SING  N  N  52  
SWP  C23  H57  SING  N  N  53  
SWP  C12  H50  SING  N  N  54  
SWP  C27  H60  SING  N  N  55  
SWP  C27  H61  SING  N  N  56  
SWP  C33  H65  SING  N  N  57  
SWP  C2   H43  SING  N  N  58  
SWP  C3   H44  SING  N  N  59  
SWP  C3   H45  SING  N  N  60  
SWP  C4   H47  SING  N  N  61  
SWP  C4   H46  SING  N  N  62  
SWP  C9   H48  SING  N  N  63  
SWP  C10  H49  SING  N  N  64  
SWP  N19  H55  SING  N  N  65  
SWP  C25  H59  SING  N  N  66  
SWP  C28  H63  SING  N  N  67  
SWP  C28  H62  SING  N  N  68  
SWP  C32  H64  SING  N  N  69  
SWP  C38  H68  SING  N  N  70  
SWP  C38  H67  SING  N  N  71  
SWP  C38  H66  SING  N  N  72  
SWP  C40  H69  SING  N  N  73  
SWP  C41  H70  SING  N  N  74  
SWP  C42  H71  SING  N  N  75  
#   #
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
SWP  InChI             InChI                 1.03   "InChI=1S/C31H29ClF2N4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-23(33)9-8-22(32)29(28)34)25-14-18(10-12-35-25)21-7-6-20(36-31(41)42-2)16-24(21)37-30(17)40/h6-10,12,14-17,26H,3-5,11,13H2,1-2H3,(H,36,41)(H,37,40)/t17-,26+/m1/s1"  
SWP  InChIKey          InChI                 1.03   AXXYATYQRMPQSN-QUGAMOGWSA-N  
SWP  SMILES_CANONICAL  CACTVS                3.385  "COC(=O)Nc1ccc2c(NC(=O)[C@H](C)CCC[C@H](N3CCC(=CC3=O)c4c(F)ccc(Cl)c4F)c5cc2ccn5)c1"  
SWP  SMILES            CACTVS                3.385  "COC(=O)Nc1ccc2c(NC(=O)[CH](C)CCC[CH](N3CCC(=CC3=O)c4c(F)ccc(Cl)c4F)c5cc2ccn5)c1"  
SWP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H]1CCC[C@@H](c2cc(ccn2)-c3ccc(cc3NC1=O)NC(=O)OC)N4CCC(=CC4=O)c5c(ccc(c5F)Cl)F"  
SWP  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1CCCC(c2cc(ccn2)-c3ccc(cc3NC1=O)NC(=O)OC)N4CCC(=CC4=O)c5c(ccc(c5F)Cl)F"  
#
_pdbx_chem_comp_identifier.comp_id          SWP
_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       "methyl ~{N}-[(10~{R},14~{S})-14-[4-[3-chloranyl-2,6-bis(fluoranyl)phenyl]-6-oxidanylidene-2,3-dihydropyridin-1-yl]-10-methyl-9-oxidanylidene-8,16-diazatricyclo[13.3.1.0^{2,7}]nonadeca-1(18),2,4,6,15(19),16-hexaen-5-yl]carbamate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SWP  "Create component"  2020-03-12  RCSB  
SWP  "Modify name"       2020-05-16  RCSB  
SWP  "Initial release"   2020-06-10  RCSB  
##
