data_GKA
#

_chem_comp.id                                   GKA
_chem_comp.name                                 
;(2R,6S,12Z,13aS,14aR,16aS)-6-[(N-acetyl-3-methyl-L-valyl)amino]-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-N-[(1-methyl
cyclopropyl)sulfonyl]-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diaz
acyclopentadecine-14a(5H)-carboxamide
;

_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C40 H55 N7 O9 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "P4-P5-2 (AJ-67)"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-05-24
_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                       809.971
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GKA
_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       6DIR
_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
GKA  C10   C1   C  0  1  Y  N  N  -27.519  -0.464   -1.023  -27.519  -0.464   -1.023  C10   GKA    1  
GKA  C13   C2   C  0  1  N  N  S  -27.405  -0.628   -4.781  -27.405  -0.628   -4.781  C13   GKA    2  
GKA  C15   C3   C  0  1  N  N  N  -31.257  -1.698   -7.367  -31.257  -1.698   -7.367  C15   GKA    3  
GKA  C17   C4   C  0  1  N  N  N  -29.305  -0.817  -10.126  -29.305  -0.817  -10.126  C17   GKA    4  
GKA  C20   C5   C  0  1  N  N  N  -26.885  -0.636   -6.236  -26.885  -0.636   -6.236  C20   GKA    5  
GKA  C21   C6   C  0  1  N  N  N  -24.749   0.178   -8.746  -24.749   0.178   -8.746  C21   GKA    6  
GKA  C22   C7   C  0  1  N  N  N  -22.065  -2.615   -7.488  -22.065  -2.615   -7.488  C22   GKA    7  
GKA  C24   C8   C  0  1  N  N  N  -20.614  -2.986   -7.776  -20.614  -2.986   -7.776  C24   GKA    8  
GKA  C26   C9   C  0  1  N  N  S  -34.112   0.345   -4.223  -34.112   0.345   -4.223  C26   GKA    9  
GKA  C28   C10  C  0  1  Y  N  N  -24.880  -2.177    1.149  -24.880  -2.177    1.149  C28   GKA   10  
GKA  C01   C11  C  0  1  N  N  N  -28.863  -2.200   -3.880  -28.863  -2.200   -3.880  C01   GKA   11  
GKA  C02   C12  C  0  1  N  N  S  -31.034  -1.271   -5.926  -31.034  -1.271   -5.926  C02   GKA   12  
GKA  C03   C13  C  0  1  N  N  N  -30.156  -2.691   -7.865  -30.156  -2.691   -7.865  C03   GKA   13  
GKA  C04   C14  C  0  1  N  N  N  -29.237  -2.351  -10.215  -29.237  -2.351  -10.215  C04   GKA   14  
GKA  C05   C15  C  0  1  N  N  N  -27.228   0.637  -10.569  -27.228   0.637  -10.569  C05   GKA   15  
GKA  C06   C16  C  0  1  N  N  S  -27.071   0.879   -9.080  -27.071   0.879   -9.080  C06   GKA   16  
GKA  C07   C17  C  0  1  N  N  N  -26.295   2.145   -8.670  -26.295   2.145   -8.670  C07   GKA   17  
GKA  C08   C18  C  0  1  N  N  N  -28.840   1.808   -0.827  -28.840   1.808   -0.827  C08   GKA   18  
GKA  C09   C19  C  0  1  Y  N  N  -27.813   0.833   -0.278  -27.813   0.833   -0.278  C09   GKA   19  
GKA  C11   C20  C  0  1  N  N  R  -27.662  -1.891   -2.929  -27.662  -1.891   -2.929  C11   GKA   20  
GKA  C12   C21  C  0  1  N  N  N  -26.686  -1.624   -3.708  -26.686  -1.624   -3.708  C12   GKA   21  
GKA  C14   C22  C  0  1  N  N  N  -29.647  -0.598   -5.874  -29.647  -0.598   -5.874  C14   GKA   22  
GKA  C16   C23  C  0  1  N  N  N  -30.367  -2.990   -9.374  -30.367  -2.990   -9.374  C16   GKA   23  
GKA  C18   C24  C  0  1  N  N  N  -28.220  -0.153  -11.014  -28.220  -0.153  -11.014  C18   GKA   24  
GKA  C19   C25  C  0  1  N  N  R  -25.969   0.775   -8.064  -25.969   0.775   -8.064  C19   GKA   25  
GKA  C23   C26  C  0  1  N  N  N  -20.957  -2.094   -6.576  -20.957  -2.094   -6.576  C23   GKA   26  
GKA  C25   C27  C  0  1  N  N  N  -32.988  -0.660   -4.472  -32.988  -0.660   -4.472  C25   GKA   27  
GKA  C27   C28  C  0  1  Y  N  N  -25.889  -1.143    0.667  -25.889  -1.143    0.667  C27   GKA   28  
GKA  C29   C29  C  0  1  Y  N  N  -24.143  -1.879    2.445  -24.143  -1.879    2.445  C29   GKA   29  
GKA  C30   C30  C  0  1  N  N  N  -23.033  -4.000    2.248  -23.033  -4.000    2.248  C30   GKA   30  
GKA  C31   C31  C  0  1  Y  N  N  -24.422  -0.599    3.229  -24.422  -0.599    3.229  C31   GKA   31  
GKA  C32   C32  C  0  1  Y  N  N  -25.418   0.426    2.736  -25.418   0.426    2.736  C32   GKA   32  
GKA  C33   C33  C  0  1  Y  N  N  -26.160   0.127    1.430  -26.160   0.127    1.430  C33   GKA   33  
GKA  C34   C34  C  0  1  N  N  N  -23.039  -3.717   -6.973  -23.039  -3.717   -6.973  C34   GKA   34  
GKA  C35   C35  C  0  1  N  N  N  -33.894   1.162   -2.945  -33.894   1.162   -2.945  C35   GKA   35  
GKA  C36   C36  C  0  1  N  N  N  -36.151  -0.529   -5.379  -36.151  -0.529   -5.379  C36   GKA   36  
GKA  C37   C37  C  0  1  N  N  N  -32.514   1.872   -2.988  -32.514   1.872   -2.988  C37   GKA   37  
GKA  C38   C38  C  0  1  N  N  N  -33.937   0.230   -1.706  -33.937   0.230   -1.706  C38   GKA   38  
GKA  C39   C39  C  0  1  N  N  N  -34.996   2.251   -2.856  -34.996   2.251   -2.856  C39   GKA   39  
GKA  C56   C40  C  0  1  N  N  N  -37.462  -1.346   -5.358  -37.462  -1.346   -5.358  C56   GKA   40  
GKA  N40   N1   N  0  1  N  N  N  -28.643  -1.075   -4.912  -28.643  -1.075   -4.912  N40   GKA   41  
GKA  N41   N2   N  0  1  N  N  N  -26.262   0.612   -6.661  -26.262   0.612   -6.661  N41   GKA   42  
GKA  N42   N3   N  0  1  N  N  N  -24.030  -0.755   -7.956  -24.030  -0.755   -7.956  N42   GKA   43  
GKA  N43   N4   N  0  1  N  N  N  -32.091  -0.360   -5.588  -32.091  -0.360   -5.588  N43   GKA   44  
GKA  N44   N5   N  0  1  N  N  N  -35.337  -0.421   -4.167  -35.337  -0.421   -4.167  N44   GKA   45  
GKA  N45   N6   N  0  1  Y  N  N  -26.565  -1.435   -0.584  -26.565  -1.435   -0.584  N45   GKA   46  
GKA  N46   N7   N  0  1  Y  N  N  -27.126   1.104    0.955  -27.126   1.104    0.955  N46   GKA   47  
GKA  O47   O1   O  0  1  N  N  N  -28.191  -0.678   -2.211  -28.191  -0.678   -2.211  O47   GKA   48  
GKA  O48   O2   O  0  1  N  N  N  -29.377   0.279   -6.610  -29.377   0.279   -6.610  O48   GKA   49  
GKA  O49   O3   O  0  1  N  N  N  -27.000  -1.597   -6.958  -27.000  -1.597   -6.958  O49   GKA   50  
GKA  O50   O4   O  0  1  N  N  N  -23.179  -2.200   -9.851  -23.179  -2.200   -9.851  O50   GKA   51  
GKA  O51   O5   O  0  1  N  N  N  -21.697  -0.500   -9.152  -21.697  -0.500   -9.152  O51   GKA   52  
GKA  O52   O6   O  0  1  N  N  N  -32.832  -1.639   -3.823  -32.832  -1.639   -3.823  O52   GKA   53  
GKA  O53   O7   O  0  1  N  N  N  -23.218  -2.780    2.947  -23.218  -2.780    2.947  O53   GKA   54  
GKA  O54   O8   O  0  1  N  N  N  -35.803   0.015   -6.374  -35.803   0.015   -6.374  O54   GKA   55  
GKA  O57   O9   O  0  1  N  N  N  -24.398   0.467   -9.857  -24.398   0.467   -9.857  O57   GKA   56  
GKA  S55   S1   S  0  1  N  N  N  -22.714  -1.441   -8.691  -22.714  -1.441   -8.691  S55   GKA   57  
GKA  H131  H1   H  0  0  N  N  N  -27.362   0.397   -4.384  -27.362   0.397   -4.384  H131  GKA   58  
GKA  H151  H2   H  0  0  N  N  N  -31.244  -0.804   -8.008  -31.244  -0.804   -8.008  H151  GKA   59  
GKA  H152  H3   H  0  0  N  N  N  -32.238  -2.189   -7.443  -32.238  -2.189   -7.443  H152  GKA   60  
GKA  H172  H4   H  0  0  N  N  N  -29.149  -0.511   -9.081  -29.149  -0.511   -9.081  H172  GKA   61  
GKA  H171  H5   H  0  0  N  N  N  -30.297  -0.482  -10.462  -30.298  -0.482  -10.462  H171  GKA   62  
GKA  H241  H6   H  0  0  N  N  N  -20.267  -4.017   -7.614  -20.267  -4.017   -7.614  H241  GKA   63  
GKA  H242  H7   H  0  0  N  N  N  -20.100  -2.559   -8.650  -20.100  -2.559   -8.650  H242  GKA   64  
GKA  H261  H8   H  0  0  N  N  N  -34.152   1.039   -5.075  -34.152   1.039   -5.075  H261  GKA   65  
GKA  H281  H9   H  0  0  N  N  N  -24.696  -3.084    0.593  -24.696  -3.084    0.593  H281  GKA   66  
GKA  H011  H10  H  0  0  N  N  N  -29.831  -2.106   -3.367  -29.831  -2.106   -3.367  H011  GKA   67  
GKA  H012  H11  H  0  0  N  N  N  -28.784  -3.199   -4.334  -28.784  -3.199   -4.334  H012  GKA   68  
GKA  H021  H12  H  0  0  N  N  N  -31.043  -2.152   -5.267  -31.043  -2.152   -5.267  H021  GKA   69  
GKA  H031  H13  H  0  0  N  N  N  -30.223  -3.628   -7.293  -30.223  -3.628   -7.293  H031  GKA   70  
GKA  H032  H14  H  0  0  N  N  N  -29.163  -2.241   -7.716  -29.163  -2.241   -7.716  H032  GKA   71  
GKA  H041  H15  H  0  0  N  N  N  -29.348  -2.659  -11.265  -29.348  -2.658  -11.265  H041  GKA   72  
GKA  H042  H16  H  0  0  N  N  N  -28.264  -2.693   -9.834  -28.264  -2.694   -9.834  H042  GKA   73  
GKA  H051  H17  H  0  0  N  N  N  -26.546   1.097  -11.268  -26.546   1.097  -11.268  H051  GKA   74  
GKA  H061  H18  H  0  0  N  N  N  -28.053   0.864   -8.585  -28.053   0.864   -8.585  H061  GKA   75  
GKA  H071  H19  H  0  0  N  N  N  -25.597   2.619   -9.375  -25.597   2.619   -9.375  H071  GKA   76  
GKA  H072  H20  H  0  0  N  N  N  -26.782   2.920   -8.059  -26.782   2.920   -8.059  H072  GKA   77  
GKA  H082  H21  H  0  0  N  N  N  -28.929   2.668   -0.148  -28.929   2.668   -0.147  H082  GKA   78  
GKA  H083  H22  H  0  0  N  N  N  -28.520   2.157   -1.820  -28.520   2.157   -1.820  H083  GKA   79  
GKA  H081  H23  H  0  0  N  N  N  -29.815   1.305   -0.912  -29.815   1.305   -0.911  H081  GKA   80  
GKA  H111  H24  H  0  0  N  N  N  -27.496  -2.727   -2.234  -27.496  -2.727   -2.234  H111  GKA   81  
GKA  H122  H25  H  0  0  N  N  N  -26.299  -2.531   -4.196  -26.299  -2.531   -4.196  H122  GKA   82  
GKA  H121  H26  H  0  0  N  N  N  -25.869  -1.118   -3.173  -25.869  -1.118   -3.173  H121  GKA   83  
GKA  H161  H27  H  0  0  N  N  N  -31.335  -2.576   -9.693  -31.335  -2.576   -9.693  H161  GKA   84  
GKA  H162  H28  H  0  0  N  N  N  -30.364  -4.079   -9.531  -30.364  -4.079   -9.531  H162  GKA   85  
GKA  H181  H29  H  0  0  N  N  N  -28.266  -0.341  -12.077  -28.265  -0.341  -12.076  H181  GKA   86  
GKA  H232  H30  H  0  0  N  N  N  -20.857  -2.485   -5.553  -20.857  -2.485   -5.553  H232  GKA   87  
GKA  H231  H31  H  0  0  N  N  N  -20.690  -1.027   -6.589  -20.690  -1.027   -6.589  H231  GKA   88  
GKA  H303  H32  H  0  0  N  N  N  -22.273  -4.607    2.763  -22.273  -4.607    2.763  H303  GKA   89  
GKA  H301  H33  H  0  0  N  N  N  -23.984  -4.552    2.217  -23.984  -4.552    2.217  H301  GKA   90  
GKA  H302  H34  H  0  0  N  N  N  -22.699  -3.787    1.222  -22.699  -3.787    1.222  H302  GKA   91  
GKA  H311  H35  H  0  0  N  N  N  -23.897  -0.422    4.156  -23.896  -0.422    4.156  H311  GKA   92  
GKA  H321  H36  H  0  0  N  N  N  -25.600   1.338    3.286  -25.600   1.338    3.286  H321  GKA   93  
GKA  H341  H37  H  0  0  N  N  N  -22.516  -4.360   -6.249  -22.517  -4.360   -6.249  H341  GKA   94  
GKA  H342  H38  H  0  0  N  N  N  -23.903  -3.243   -6.485  -23.903  -3.243   -6.485  H342  GKA   95  
GKA  H343  H39  H  0  0  N  N  N  -23.385  -4.326   -7.821  -23.385  -4.326   -7.821  H343  GKA   96  
GKA  H372  H40  H  0  0  N  N  N  -32.372   2.454   -2.065  -32.371   2.454   -2.065  H372  GKA   97  
GKA  H371  H41  H  0  0  N  N  N  -31.717   1.119   -3.073  -31.717   1.119   -3.073  H371  GKA   98  
GKA  H373  H42  H  0  0  N  N  N  -32.476   2.546   -3.856  -32.476   2.546   -3.856  H373  GKA   99  
GKA  H383  H43  H  0  0  N  N  N  -33.780   0.824   -0.794  -33.780   0.824   -0.794  H383  GKA  100  
GKA  H381  H44  H  0  0  N  N  N  -34.917  -0.267   -1.655  -34.917  -0.267   -1.655  H381  GKA  101  
GKA  H382  H45  H  0  0  N  N  N  -33.145  -0.529   -1.790  -33.145  -0.529   -1.790  H382  GKA  102  
GKA  H391  H46  H  0  0  N  N  N  -34.851   2.846   -1.942  -34.852   2.846   -1.942  H391  GKA  103  
GKA  H392  H47  H  0  0  N  N  N  -34.933   2.909   -3.735  -34.933   2.909   -3.735  H392  GKA  104  
GKA  H393  H48  H  0  0  N  N  N  -35.985   1.770   -2.828  -35.985   1.770   -2.828  H393  GKA  105  
GKA  H562  H49  H  0  0  N  N  N  -37.934  -1.309   -6.351  -37.934  -1.309   -6.351  H562  GKA  106  
GKA  H561  H50  H  0  0  N  N  N  -37.239  -2.391   -5.097  -37.238  -2.391   -5.097  H561  GKA  107  
GKA  H563  H51  H  0  0  N  N  N  -38.147  -0.920   -4.611  -38.147  -0.920   -4.611  H563  GKA  108  
GKA  H411  H52  H  0  0  N  N  N  -26.045   1.331   -6.001  -26.045   1.332   -6.001  H411  GKA  109  
GKA  H421  H53  H  0  0  N  N  N  -24.299  -0.983   -7.020  -24.299  -0.983   -7.020  H421  GKA  110  
GKA  H431  H54  H  0  0  N  N  N  -32.214   0.480   -6.116  -32.214   0.480   -6.116  H431  GKA  111  
GKA  H441  H55  H  0  0  N  N  N  -35.622  -0.867   -3.319  -35.622  -0.867   -3.319  H441  GKA  112  
#   #
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
GKA  C18  C05   DOUB  N  Z    1  
GKA  C18  C17   SING  N  N    2  
GKA  C05  C06   SING  N  N    3  
GKA  C04  C17   SING  N  N    4  
GKA  C04  C16   SING  N  N    5  
GKA  O57  C21   DOUB  N  N    6  
GKA  O50  S55   DOUB  N  N    7  
GKA  C16  C03   SING  N  N    8  
GKA  O51  S55   DOUB  N  N    9  
GKA  C06  C07   SING  N  N   10  
GKA  C06  C19   SING  N  N   11  
GKA  C21  C19   SING  N  N   12  
GKA  C21  N42   SING  N  N   13  
GKA  S55  N42   SING  N  N   14  
GKA  S55  C22   SING  N  N   15  
GKA  C07  C19   SING  N  N   16  
GKA  C19  N41   SING  N  N   17  
GKA  C03  C15   SING  N  N   18  
GKA  C24  C22   SING  N  N   19  
GKA  C24  C23   SING  N  N   20  
GKA  C22  C34   SING  N  N   21  
GKA  C22  C23   SING  N  N   22  
GKA  C15  C02   SING  N  N   23  
GKA  O49  C20   DOUB  N  N   24  
GKA  N41  C20   SING  N  N   25  
GKA  O48  C14   DOUB  N  N   26  
GKA  O54  C36   DOUB  N  N   27  
GKA  C20  C13   SING  N  N   28  
GKA  C02  C14   SING  N  N   29  
GKA  C02  N43   SING  N  N   30  
GKA  C14  N40   SING  N  N   31  
GKA  N43  C25   SING  N  N   32  
GKA  C36  C56   SING  N  N   33  
GKA  C36  N44   SING  N  N   34  
GKA  N40  C13   SING  N  N   35  
GKA  N40  C01   SING  N  N   36  
GKA  C13  C12   SING  N  N   37  
GKA  C25  C26   SING  N  N   38  
GKA  C25  O52   DOUB  N  N   39  
GKA  C26  N44   SING  N  N   40  
GKA  C26  C35   SING  N  N   41  
GKA  C01  C11   SING  N  N   42  
GKA  C12  C11   SING  N  N   43  
GKA  C37  C35   SING  N  N   44  
GKA  C35  C39   SING  N  N   45  
GKA  C35  C38   SING  N  N   46  
GKA  C11  O47   SING  N  N   47  
GKA  O47  C10   SING  N  N   48  
GKA  C10  N45   DOUB  Y  N   49  
GKA  C10  C09   SING  Y  N   50  
GKA  C08  C09   SING  N  N   51  
GKA  N45  C27   SING  Y  N   52  
GKA  C09  N46   DOUB  Y  N   53  
GKA  C27  C28   DOUB  Y  N   54  
GKA  C27  C33   SING  Y  N   55  
GKA  N46  C33   SING  Y  N   56  
GKA  C28  C29   SING  Y  N   57  
GKA  C33  C32   DOUB  Y  N   58  
GKA  C30  O53   SING  N  N   59  
GKA  C29  O53   SING  N  N   60  
GKA  C29  C31   DOUB  Y  N   61  
GKA  C32  C31   SING  Y  N   62  
GKA  C13  H131  SING  N  N   63  
GKA  C15  H151  SING  N  N   64  
GKA  C15  H152  SING  N  N   65  
GKA  C17  H172  SING  N  N   66  
GKA  C17  H171  SING  N  N   67  
GKA  C24  H241  SING  N  N   68  
GKA  C24  H242  SING  N  N   69  
GKA  C26  H261  SING  N  N   70  
GKA  C28  H281  SING  N  N   71  
GKA  C01  H011  SING  N  N   72  
GKA  C01  H012  SING  N  N   73  
GKA  C02  H021  SING  N  N   74  
GKA  C03  H031  SING  N  N   75  
GKA  C03  H032  SING  N  N   76  
GKA  C04  H041  SING  N  N   77  
GKA  C04  H042  SING  N  N   78  
GKA  C05  H051  SING  N  N   79  
GKA  C06  H061  SING  N  N   80  
GKA  C07  H071  SING  N  N   81  
GKA  C07  H072  SING  N  N   82  
GKA  C08  H082  SING  N  N   83  
GKA  C08  H083  SING  N  N   84  
GKA  C08  H081  SING  N  N   85  
GKA  C11  H111  SING  N  N   86  
GKA  C12  H122  SING  N  N   87  
GKA  C12  H121  SING  N  N   88  
GKA  C16  H161  SING  N  N   89  
GKA  C16  H162  SING  N  N   90  
GKA  C18  H181  SING  N  N   91  
GKA  C23  H232  SING  N  N   92  
GKA  C23  H231  SING  N  N   93  
GKA  C30  H303  SING  N  N   94  
GKA  C30  H301  SING  N  N   95  
GKA  C30  H302  SING  N  N   96  
GKA  C31  H311  SING  N  N   97  
GKA  C32  H321  SING  N  N   98  
GKA  C34  H341  SING  N  N   99  
GKA  C34  H342  SING  N  N  100  
GKA  C34  H343  SING  N  N  101  
GKA  C37  H372  SING  N  N  102  
GKA  C37  H371  SING  N  N  103  
GKA  C37  H373  SING  N  N  104  
GKA  C38  H383  SING  N  N  105  
GKA  C38  H381  SING  N  N  106  
GKA  C38  H382  SING  N  N  107  
GKA  C39  H391  SING  N  N  108  
GKA  C39  H392  SING  N  N  109  
GKA  C39  H393  SING  N  N  110  
GKA  C56  H562  SING  N  N  111  
GKA  C56  H561  SING  N  N  112  
GKA  C56  H563  SING  N  N  113  
GKA  N41  H411  SING  N  N  114  
GKA  N42  H421  SING  N  N  115  
GKA  N43  H431  SING  N  N  116  
GKA  N44  H441  SING  N  N  117  
#   #
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
GKA  SMILES            ACDLabs               12.01  "c2(nc1cc(OC)ccc1nc2C)OC3CN5C(C3)C(NC6(C(NS(C4(C)CC4)(=O)=O)=O)C(C=CCCCCCC(C5=O)NC(C(NC(C)=O)C(C)(C)C)=O)C6)=O"  
GKA  InChI             InChI                 1.03   "InChI=1S/C40H55N7O9S/c1-23-35(44-30-19-26(55-7)15-16-28(30)41-23)56-27-20-31-33(49)45-40(37(52)46-57(53,54)39(6)17-18-39)21-25(40)13-11-9-8-10-12-14-29(36(51)47(31)22-27)43-34(50)32(38(3,4)5)42-24(2)48/h11,13,15-16,19,25,27,29,31-32H,8-10,12,14,17-18,20-22H2,1-7H3,(H,42,48)(H,43,50)(H,45,49)(H,46,52)/b13-11-/t25-,27-,29+,31+,32-,40-/m1/s1"  
GKA  InChIKey          InChI                 1.03   YOHPIODWEANJQZ-UYLSUIKTSA-N  
GKA  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)[C@@H](NC(C)=O)C(C)(C)C)nc2c1"  
GKA  SMILES            CACTVS                3.385  "COc1ccc2nc(C)c(O[CH]3C[CH]4N(C3)C(=O)[CH](CCCCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)[CH](NC(C)=O)C(C)(C)C)nc2c1"  
GKA  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1c(nc2cc(ccc2n1)OC)O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)[C@H](C(C)(C)C)NC(=O)C)C(=O)NS(=O)(=O)C6(CC6)C"  
GKA  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1c(nc2cc(ccc2n1)OC)OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)C(C(C)(C)C)NC(=O)C)C(=O)NS(=O)(=O)C6(CC6)C"  
#   #
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
GKA  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2R,6S,12Z,13aS,14aR,16aS)-6-[(N-acetyl-3-methyl-L-valyl)amino]-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-N-[(1-methylcyclopropyl)sulfonyl]-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide"  
GKA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(1~{S},4~{R},6~{S},7~{Z},14~{S},18~{R})-14-[[(2~{S})-2-acetamido-3,3-dimethyl-butanoyl]amino]-18-(7-methoxy-3-methyl-quinoxalin-2-yl)oxy-~{N}-(1-methylcyclopropyl)sulfonyl-2,15-bis(oxidanylidene)-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-ene-4-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
GKA  "Create component"  2018-05-24  RCSB  
GKA  "Initial release"   2019-07-31  RCSB  
GKA  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     GKA
_pdbx_chem_comp_synonyms.name        "P4-P5-2 (AJ-67)"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
