data_BKF
#

_chem_comp.id                                   BKF
_chem_comp.name                                 "(1S,2S,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-methylpropanoate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C32 H43 Cl N2 O9"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-02-12
_chem_comp.pdbx_modified_date                   2022-02-11
_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                       635.145
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    BKF
_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       6J8S
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
BKF  C10   C1   C   0  1  N  N  N  -25.505  23.254  -43.984  -25.505  23.254  -43.984  C10   BKF   1  
BKF  C13   C2   C   0  1  N  N  N  -28.878  23.096  -43.734  -28.878  23.096  -43.734  C13   BKF   2  
BKF  C15   C3   C   0  1  N  N  S  -29.798  20.420  -42.390  -29.798  20.420  -42.390  C15   BKF   3  
BKF  C21   C4   C   0  1  N  N  S  -30.441  19.708  -46.441  -30.441  19.708  -46.441  C21   BKF   4  
BKF  C22   C5   C   0  1  N  N  R  -30.653  20.619  -47.832  -30.653  20.619  -47.832  C22   BKF   5  
BKF  C24   C6   C   0  1  N  N  N  -28.746  22.142  -47.954  -28.746  22.142  -47.954  C24   BKF   6  
BKF  C26   C7   C   0  1  N  N  N  -29.020  24.628  -47.596  -29.020  24.628  -47.596  C26   BKF   7  
BKF  C28   C8   C   0  1  N  N  N  -29.921  25.365  -46.655  -29.921  25.365  -46.655  C28   BKF   8  
BKF  C01   C9   C   0  1  Y  N  N  -25.726  28.047  -45.078  -25.726  28.047  -45.078  C01   BKF   9  
BKF  C02   C10  C   0  1  Y  N  N  -26.253  28.532  -46.322  -26.253  28.532  -46.322  C02   BKF  10  
BKF  C03   C11  C   0  1  Y  N  N  -26.896  27.610  -47.168  -26.896  27.610  -47.168  C03   BKF  11  
BKF  C04   C12  C   0  1  Y  N  N  -27.015  26.274  -46.830  -27.015  26.274  -46.830  C04   BKF  12  
BKF  C05   C13  C   0  1  Y  N  N  -26.491  25.860  -45.610  -26.491  25.860  -45.610  C05   BKF  13  
BKF  C06   C14  C   0  1  Y  N  N  -25.819  26.665  -44.654  -25.819  26.665  -44.654  C06   BKF  14  
BKF  N07   N1   N   0  1  N  N  N  -25.305  26.001  -43.384  -25.305  26.001  -43.384  N07   BKF  15  
BKF  C08   C15  C   0  1  N  N  N  -25.200  24.519  -43.100  -25.200  24.519  -43.100  C08   BKF  16  
BKF  O09   O1   O   0  1  N  N  N  -24.714  24.202  -42.020  -24.714  24.202  -42.020  O09   BKF  17  
BKF  C11   C16  C   0  1  N  N  S  -26.473  21.996  -43.640  -26.473  21.996  -43.640  C11   BKF  18  
BKF  C12   C17  C   0  1  N  N  R  -27.852  22.256  -43.051  -27.852  22.256  -43.051  C12   BKF  19  
BKF  C14   C18  C   0  1  N  N  S  -28.355  20.976  -42.316  -28.355  20.976  -42.316  C14   BKF  20  
BKF  C16   C19  C   0  1  N  N  S  -30.280  19.746  -43.867  -30.280  19.746  -43.867  C16   BKF  21  
BKF  O17   O2   O   0  1  N  N  N  -31.687  19.417  -43.818  -31.687  19.417  -43.818  O17   BKF  22  
BKF  C18   C20  C   0  1  N  N  N  -32.277  18.900  -44.889  -32.277  18.900  -44.889  C18   BKF  23  
BKF  O19   O3   O   0  1  N  N  N  -33.434  18.454  -44.729  -33.434  18.454  -44.729  O19   BKF  24  
BKF  N20   N2   N   0  1  N  N  N  -31.659  18.850  -46.140  -31.659  18.850  -46.140  N20   BKF  25  
BKF  C23   C21  C   0  1  N  N  N  -29.431  21.158  -48.565  -29.431  21.158  -48.565  C23   BKF  26  
BKF  C25   C22  C   0  1  N  N  N  -29.326  23.342  -47.360  -29.326  23.342  -47.360  C25   BKF  27  
BKF  C27   C23  C   0  1  N  N  N  -27.701  25.277  -47.724  -27.701  25.277  -47.724  C27   BKF  28  
BKF  O29   O4   O   0  1  N  N  N  -31.384  19.919  -48.827  -31.384  19.919  -48.827  O29   BKF  29  
BKF  C30   C24  C   0  1  N  N  N  -30.766  18.788  -49.410  -30.766  18.788  -49.410  C30   BKF  30  
BKF  C31   C25  C   0  1  N  N  N  -30.082  20.509  -45.159  -30.082  20.509  -45.159  C31   BKF  31  
BKF  O32   O5   O   0  1  N  N  N  -29.362  18.866  -46.598  -29.362  18.866  -46.598  O32   BKF  32  
BKF  C33   C26  C   0  1  N  N  N  -30.807  21.334  -41.706  -30.807  21.334  -41.706  C33   BKF  33  
BKF  O34   O6   O   0  1  N  N  N  -28.017  22.193  -41.603  -28.017  22.193  -41.603  O34   BKF  34  
BKF  O35   O7   O   0  1  N  N  N  -26.593  21.165  -44.787  -26.593  21.165  -44.787  O35   BKF  35  
BKF  C36   C27  C   0  1  N  N  N  -25.673  20.205  -45.136  -25.673  20.205  -45.136  C36   BKF  36  
BKF  O37   O8   O   0  1  N  N  N  -25.946  19.083  -44.719  -25.946  19.083  -44.719  O37   BKF  37  
BKF  C38   C28  C   0  1  N  N  N  -24.789  20.339  -46.375  -24.789  20.339  -46.375  C38   BKF  38  
BKF  C39   C29  C   0  1  N  N  N  -25.313  19.597  -47.598  -25.313  19.597  -47.598  C39   BKF  39  
BKF  C40   C30  C   0  1  N  N  N  -24.422  21.772  -46.754  -24.422  21.772  -46.754  C40   BKF  40  
BKF  C41   C31  C   0  1  N  N  N  -24.796  26.877  -42.241  -24.796  26.877  -42.241  C41   BKF  41  
BKF  O42   O9   O   0  1  N  N  N  -26.132  29.888  -46.669  -26.132  29.888  -46.669  O42   BKF  42  
BKF  C43   C32  C   0  1  N  N  N  -26.458  30.401  -47.973  -26.458  30.401  -47.973  C43   BKF  43  
BKF  CL4   CL1  CL  0  0  N  N  N  -24.940  29.262  -44.084  -24.940  29.262  -44.084  CL44  BKF  44  
BKF  H101  H1   H   0  0  N  N  N  -24.520  22.802  -44.171  -24.520  22.802  -44.171  H101  BKF  45  
BKF  H102  H2   H   0  0  N  N  N  -25.905  23.663  -44.924  -25.905  23.663  -44.924  H102  BKF  46  
BKF  H133  H3   H   0  0  N  N  N  -29.788  23.137  -43.118  -29.788  23.137  -43.118  H133  BKF  47  
BKF  H132  H4   H   0  0  N  N  N  -28.484  24.114  -43.874  -28.485  24.114  -43.874  H132  BKF  48  
BKF  H131  H5   H   0  0  N  N  N  -29.118  22.657  -44.714  -29.118  22.657  -44.714  H131  BKF  49  
BKF  H151  H6   H   0  0  N  N  N  -29.763  19.538  -41.733  -29.763  19.538  -41.734  H151  BKF  50  
BKF  H221  H7   H   0  0  N  N  N  -31.248  21.490  -47.520  -31.248  21.490  -47.520  H221  BKF  51  
BKF  H241  H8   H   0  0  N  N  N  -27.673  22.034  -47.898  -27.673  22.034  -47.898  H241  BKF  52  
BKF  H283  H11  H   0  0  N  N  N  -30.889  24.846  -46.592  -30.889  24.846  -46.592  H283  BKF  53  
BKF  H282  H12  H   0  0  N  N  N  -29.459  25.401  -45.658  -29.459  25.401  -45.658  H282  BKF  54  
BKF  H281  H13  H   0  0  N  N  N  -30.077  26.389  -47.024  -30.077  26.389  -47.024  H281  BKF  55  
BKF  H031  H14  H   0  0  N  N  N  -27.307  27.954  -48.105  -27.307  27.954  -48.105  H031  BKF  56  
BKF  H051  H15  H   0  0  N  N  N  -26.608  24.815  -45.364  -26.608  24.815  -45.364  H051  BKF  57  
BKF  H111  H16  H   0  0  N  N  N  -25.926  21.419  -42.880  -25.926  21.419  -42.880  H111  BKF  58  
BKF  H141  H17  H   0  0  N  N  N  -27.592  20.186  -42.263  -27.592  20.186  -42.263  H141  BKF  59  
BKF  H161  H18  H   0  0  N  N  N  -29.715  18.807  -43.955  -29.715  18.807  -43.955  H161  BKF  60  
BKF  H201  H19  H   0  0  N  N  N  -32.022  18.242  -46.846  -32.022  18.242  -46.846  H201  BKF  61  
BKF  H3    H20  H   0  1  N  N  N  -29.130  20.770  -49.527  -29.130  20.770  -49.527  H3    BKF  62  
BKF  H251  H22  H   0  0  N  N  N  -30.106  23.173  -46.633  -30.106  23.173  -46.633  H251  BKF  63  
BKF  H272  H24  H   0  0  N  N  N  -26.994  24.436  -47.777  -26.994  24.436  -47.777  H272  BKF  64  
BKF  H271  H25  H   0  0  N  N  N  -27.745  25.781  -48.701  -27.746  25.781  -48.701  H271  BKF  65  
BKF  H302  H26  H   0  0  N  N  N  -31.440  18.346  -50.159  -31.440  18.347  -50.159  H302  BKF  66  
BKF  H303  H27  H   0  0  N  N  N  -29.828  19.093  -49.896  -29.827  19.093  -49.896  H303  BKF  67  
BKF  H301  H28  H   0  0  N  N  N  -30.550  18.045  -48.628  -30.549  18.045  -48.628  H301  BKF  68  
BKF  H312  H29  H   0  0  N  N  N  -29.025  20.806  -45.224  -29.025  20.806  -45.224  H312  BKF  69  
BKF  H311  H30  H   0  0  N  N  N  -30.714  21.408  -45.127  -30.714  21.409  -45.127  H311  BKF  70  
BKF  H321  H31  H   0  0  N  N  N  -29.244  18.351  -45.808  -29.244  18.351  -45.808  H321  BKF  71  
BKF  H333  H32  H   0  0  N  N  N  -30.383  21.708  -40.762  -30.383  21.708  -40.762  H333  BKF  72  
BKF  H331  H33  H   0  0  N  N  N  -31.039  22.183  -42.366  -31.038  22.183  -42.366  H331  BKF  73  
BKF  H332  H34  H   0  0  N  N  N  -31.728  20.771  -41.496  -31.728  20.771  -41.496  H332  BKF  74  
BKF  H381  H35  H   0  0  N  N  N  -23.839  19.849  -46.115  -23.839  19.849  -46.115  H381  BKF  75  
BKF  H391  H36  H   0  0  N  N  N  -25.575  18.566  -47.318  -25.575  18.566  -47.318  H391  BKF  76  
BKF  H392  H37  H   0  0  N  N  N  -26.206  20.110  -47.983  -26.206  20.111  -47.983  H392  BKF  77  
BKF  H393  H38  H   0  0  N  N  N  -24.536  19.579  -48.376  -24.536  19.579  -48.376  H393  BKF  78  
BKF  H403  H39  H   0  0  N  N  N  -24.045  22.301  -45.867  -24.045  22.301  -45.867  H403  BKF  79  
BKF  H401  H40  H   0  0  N  N  N  -23.643  21.758  -47.531  -23.643  21.758  -47.531  H401  BKF  80  
BKF  H402  H41  H   0  0  N  N  N  -25.314  22.289  -47.138  -25.314  22.289  -47.138  H402  BKF  81  
BKF  H411  H42  H   0  0  N  N  N  -24.465  26.239  -41.408  -24.465  26.239  -41.408  H411  BKF  82  
BKF  H413  H43  H   0  0  N  N  N  -23.951  27.486  -42.594  -23.951  27.486  -42.594  H413  BKF  83  
BKF  H412  H44  H   0  0  N  N  N  -25.605  27.538  -41.897  -25.605  27.538  -41.897  H412  BKF  84  
BKF  H431  H45  H   0  0  N  N  N  -26.280  31.486  -47.996  -26.280  31.486  -47.996  H431  BKF  85  
BKF  H433  H46  H   0  0  N  N  N  -25.826  29.910  -48.728  -25.826  29.910  -48.728  H433  BKF  86  
BKF  H432  H47  H   0  0  N  N  N  -27.517  30.198  -48.192  -27.517  30.198  -48.193  H432  BKF  87  
#   #
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
BKF  C30  O29   SING  N  N   1  
BKF  O29  C22   SING  N  N   2  
BKF  C23  C24   DOUB  N  Z   3  
BKF  C23  C22   SING  N  N   4  
BKF  C43  O42   SING  N  N   5  
BKF  C24  C25   SING  N  N   6  
BKF  C22  C21   SING  N  N   7  
BKF  C27  C26   SING  N  N   8  
BKF  C27  C04   SING  N  N   9  
BKF  C39  C38   SING  N  N  10  
BKF  C26  C25   DOUB  N  Z  11  
BKF  C26  C28   SING  N  N  12  
BKF  C03  C04   DOUB  Y  N  13  
BKF  C03  C02   SING  Y  N  14  
BKF  C04  C05   SING  Y  N  15  
BKF  C40  C38   SING  N  N  16  
BKF  O42  C02   SING  N  N  17  
BKF  O32  C21   SING  N  N  18  
BKF  C21  N20   SING  N  N  19  
BKF  C21  C31   SING  N  N  20  
BKF  C38  C36   SING  N  N  21  
BKF  C02  C01   DOUB  Y  N  22  
BKF  N20  C18   SING  N  N  23  
BKF  C05  C06   DOUB  Y  N  24  
BKF  C31  C16   SING  N  N  25  
BKF  C36  O35   SING  N  N  26  
BKF  C36  O37   DOUB  N  N  27  
BKF  C01  C06   SING  Y  N  28  
BKF  C01  CL4   SING  N  N  29  
BKF  C18  O19   DOUB  N  N  30  
BKF  C18  O17   SING  N  N  31  
BKF  O35  C11   SING  N  N  32  
BKF  C06  N07   SING  N  N  33  
BKF  C10  C11   SING  N  N  34  
BKF  C10  C08   SING  N  N  35  
BKF  C16  O17   SING  N  N  36  
BKF  C16  C15   SING  N  N  37  
BKF  C13  C12   SING  N  N  38  
BKF  C11  C12   SING  N  N  39  
BKF  N07  C08   SING  N  N  40  
BKF  N07  C41   SING  N  N  41  
BKF  C08  O09   DOUB  N  N  42  
BKF  C12  C14   SING  N  N  43  
BKF  C12  O34   SING  N  N  44  
BKF  C15  C14   SING  N  N  45  
BKF  C15  C33   SING  N  N  46  
BKF  C14  O34   SING  N  N  47  
BKF  C10  H101  SING  N  N  48  
BKF  C10  H102  SING  N  N  49  
BKF  C13  H133  SING  N  N  50  
BKF  C13  H132  SING  N  N  51  
BKF  C13  H131  SING  N  N  52  
BKF  C15  H151  SING  N  N  53  
BKF  C22  H221  SING  N  N  54  
BKF  C24  H241  SING  N  N  55  
BKF  C28  H283  SING  N  N  56  
BKF  C28  H282  SING  N  N  57  
BKF  C28  H281  SING  N  N  58  
BKF  C03  H031  SING  N  N  59  
BKF  C05  H051  SING  N  N  60  
BKF  C11  H111  SING  N  N  61  
BKF  C14  H141  SING  N  N  62  
BKF  C16  H161  SING  N  N  63  
BKF  N20  H201  SING  N  N  64  
BKF  C23  H3    SING  N  N  65  
BKF  C25  H251  SING  N  N  66  
BKF  C27  H272  SING  N  N  67  
BKF  C27  H271  SING  N  N  68  
BKF  C30  H302  SING  N  N  69  
BKF  C30  H303  SING  N  N  70  
BKF  C30  H301  SING  N  N  71  
BKF  C31  H312  SING  N  N  72  
BKF  C31  H311  SING  N  N  73  
BKF  O32  H321  SING  N  N  74  
BKF  C33  H333  SING  N  N  75  
BKF  C33  H331  SING  N  N  76  
BKF  C33  H332  SING  N  N  77  
BKF  C38  H381  SING  N  N  78  
BKF  C39  H391  SING  N  N  79  
BKF  C39  H392  SING  N  N  80  
BKF  C39  H393  SING  N  N  81  
BKF  C40  H403  SING  N  N  82  
BKF  C40  H401  SING  N  N  83  
BKF  C40  H402  SING  N  N  84  
BKF  C41  H411  SING  N  N  85  
BKF  C41  H413  SING  N  N  86  
BKF  C41  H412  SING  N  N  87  
BKF  C43  H431  SING  N  N  88  
BKF  C43  H433  SING  N  N  89  
BKF  C43  H432  SING  N  N  90  
#   #
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
BKF  SMILES            ACDLabs               12.01  "C3C(C4(C)C(C(C)C1OC(=O)NC(C1)(C(C=CC=C(C)Cc2cc(c(c(c2)N(C3=O)C)Cl)OC)OC)O)O4)OC(=O)C(C)C"  
BKF  InChI             InChI                 1.03   "InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)/b11-9-,18-10-/t19-,23-,24+,25-,28-,31-,32-/m0/s1"  
BKF  InChIKey          InChI                 1.03   OPQNCARIZFLNLF-GFSDGHFRSA-N  
BKF  SMILES_CANONICAL  CACTVS                3.385  "CO[C@@H]1\C=C/C=C(/C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]3(C)O[C@H]3[C@@H](C)[C@@H]4C[C@@]1(O)NC(=O)O4"  
BKF  SMILES            CACTVS                3.385  "CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)C(C)C)[C]3(C)O[CH]3[CH](C)[CH]4C[C]1(O)NC(=O)O4"  
BKF  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C[C@H]1[C@@H]2C[C@]([C@@H](C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)C(C)C)C)C)OC)(NC(=O)O2)O"  
BKF  SMILES            "OpenEye OEToolkits"  2.0.6  "CC1C2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)C)C)C)OC)(NC(=O)O2)O"  
#
_pdbx_chem_comp_identifier.comp_id          BKF
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          ACDLabs
_pdbx_chem_comp_identifier.program_version  12.01
_pdbx_chem_comp_identifier.identifier       "(1S,2S,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-methylpropanoate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
BKF  "Create component"  2019-02-12  PDBJ  
BKF  "Initial release"   2022-02-16  RCSB  
##
