data_K4P
#

_chem_comp.id                                   K4P
_chem_comp.name                                 "6-[(7-chloro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)(methylsulfonyl)amino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C27 H23 B Cl F N2 O6 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-10-29
_chem_comp.pdbx_modified_date                   2019-08-30
_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                       568.809
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    K4P
_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       6MVO
_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
K4P  C1    C1   C   0  1  N  N  N   -9.590  -11.238  32.131   5.261  -0.573  -3.792  C1    K4P   1  
K4P  N2    N1   N   0  1  N  N  N   -9.333  -12.660  31.998   4.352  -0.140  -2.727  N2    K4P   2  
K4P  C3    C2   C   0  1  N  N  N   -8.163  -13.135  31.574   4.209  -0.890  -1.617  C3    K4P   3  
K4P  O4    O1   O   0  1  N  N  N   -7.232  -12.412  31.276   4.835  -1.926  -1.498  O4    K4P   4  
K4P  C5    C3   C   0  1  Y  N  N   -7.969  -14.604  31.474   3.299  -0.456  -0.551  C5    K4P   5  
K4P  C6    C4   C   0  1  Y  N  N   -8.201  -15.673  32.496   3.602   0.345   0.537  C6    K4P   6  
K4P  O7    O2   O   0  1  Y  N  N   -7.836  -16.806  31.834   2.500   0.515   1.286  O7    K4P   7  
K4P  C8    C5   C   0  1  Y  N  N   -7.447  -16.559  30.601   1.442  -0.137   0.760  C8    K4P   8  
K4P  C9    C6   C   0  1  Y  N  N   -7.041  -17.533  29.728   0.118  -0.259   1.161  C9    K4P   9  
K4P  C10   C7   C   0  1  Y  N  N   -6.650  -17.194  28.444  -0.767  -1.012   0.406  C10   K4P  10  
K4P  C12   C8   C   0  1  Y  N  N   -7.013  -18.761  26.585  -3.026  -0.161   0.453  C12   K4P  11  
K4P  C13   C9   C   0  1  Y  N  N   -8.395  -18.853  26.774  -4.155   0.048   1.241  C13   K4P  12  
K4P  C14   C10  C   0  1  Y  N  N   -9.199  -19.281  25.738  -5.070   1.000   0.893  C14   K4P  13  
K4P  C15   C11  C   0  1  N  N  N  -10.700  -19.425  25.767  -6.359   1.448   1.529  C15   K4P  14  
K4P  CL21  CL1  CL  0  0  N  N  N   -6.597  -20.060  22.726  -3.492   2.525  -2.476  CL21  K4P  15  
K4P  C20   C12  C   0  1  Y  N  N   -7.304  -19.588  24.304  -3.737   1.570  -1.046  C20   K4P  16  
K4P  C22   C13  C   0  1  Y  N  N   -6.469  -19.156  25.347  -2.819   0.604  -0.692  C22   K4P  17  
K4P  C19   C14  C   0  1  Y  N  N   -8.674  -19.630  24.530  -4.871   1.767  -0.258  C19   K4P  18  
K4P  B17   B1   B   0  1  N  N  N   -9.868  -20.071  23.638  -6.089   2.753  -0.365  B17   K4P  19  
K4P  O18   O3   O   0  1  N  N  N  -10.094  -19.547  22.221  -6.306   3.720  -1.381  O18   K4P  20  
K4P  O16   O4   O   0  1  N  N  N  -10.994  -20.085  24.530  -6.934   2.493   0.748  O16   K4P  21  
K4P  N11   N2   N   0  1  N  N  N   -6.264  -18.366  27.735  -2.099  -1.131   0.814  N11   K4P  22  
K4P  S23   S1   S   0  1  N  N  N   -4.655  -18.615  27.754  -2.572  -2.429   1.727  S23   K4P  23  
K4P  O26   O5   O   0  1  N  N  N   -4.094  -17.936  28.889  -1.566  -3.406   1.494  O26   K4P  24  
K4P  C24   C15  C   0  1  N  N  N   -4.524  -20.245  28.023  -2.494  -1.831   3.438  C24   K4P  25  
K4P  O25   O6   O   0  1  N  N  N   -3.930  -18.247  26.569  -3.919  -2.658   1.339  O25   K4P  26  
K4P  C27   C16  C   0  1  Y  N  N   -6.656  -15.856  28.035  -0.340  -1.649  -0.757  C27   K4P  27  
K4P  C30   C17  C   0  1  N  N  N   -6.224  -15.555  26.650  -1.314  -2.464  -1.569  C30   K4P  28  
K4P  C31   C18  C   0  1  N  N  N   -6.058  -14.114  26.185  -1.051  -3.967  -1.688  C31   K4P  29  
K4P  C32   C19  C   0  1  N  N  N   -7.319  -14.897  25.826  -0.815  -3.050  -2.891  C32   K4P  30  
K4P  C28   C20  C   0  1  Y  N  N   -7.081  -14.855  28.936   0.970  -1.536  -1.166  C28   K4P  31  
K4P  C29   C21  C   0  1  Y  N  N   -7.472  -15.243  30.220   1.864  -0.777  -0.416  C29   K4P  32  
K4P  C33   C22  C   0  1  Y  N  N   -8.638  -15.669  33.912   4.928   0.921   0.829  C33   K4P  33  
K4P  C34   C23  C   0  1  Y  N  N   -8.344  -14.603  34.755   6.003   0.677  -0.030  C34   K4P  34  
K4P  C35   C24  C   0  1  Y  N  N   -8.731  -14.651  36.091   7.240   1.217   0.247  C35   K4P  35  
K4P  C39   C25  C   0  1  Y  N  N   -9.271  -16.799  34.415   5.114   1.717   1.962  C39   K4P  36  
K4P  C38   C26  C   0  1  Y  N  N   -9.658  -16.843  35.750   6.355   2.252   2.229  C38   K4P  37  
K4P  C36   C27  C   0  1  Y  N  N   -9.386  -15.769  36.588   7.419   2.002   1.376  C36   K4P  38  
K4P  F37   F1   F   0  1  N  N  N   -9.751  -15.816  37.875   8.634   2.529   1.644  F37   K4P  39  
K4P  H1    H1   H   0  1  N  N  N  -10.616  -11.083  32.495   4.942  -1.544  -4.169  H1    K4P  40  
K4P  H2    H2   H   0  1  N  N  N   -8.877  -10.802  32.847   5.244   0.156  -4.603  H2    K4P  41  
K4P  H3    H3   H   0  1  N  N  N   -9.471  -10.751  31.152   6.273  -0.651  -3.395  H3    K4P  42  
K4P  H4    H4   H   0  1  N  N  N  -10.060  -13.306  32.233   3.852   0.686  -2.822  H4    K4P  43  
K4P  H5    H5   H   0  1  N  N  N   -7.026  -18.566  30.042  -0.221   0.231   2.061  H5    K4P  44  
K4P  H6    H6   H   0  1  N  N  N   -8.831  -18.590  27.726  -4.308  -0.546   2.131  H6    K4P  45  
K4P  H7    H7   H   0  1  N  N  N  -11.189  -18.441  25.814  -7.052   0.607   1.579  H7    K4P  46  
K4P  H8    H8   H   0  1  N  N  N  -11.020  -20.035  26.624  -6.160   1.814   2.536  H8    K4P  47  
K4P  H9    H9   H   0  1  N  N  N   -5.400  -19.126  25.199  -1.939   0.446  -1.297  H9    K4P  48  
K4P  H10   H10  H   0  1  N  N  N  -11.002  -19.287  22.120  -7.118   4.233  -1.270  H10   K4P  49  
K4P  H11   H11  H   0  1  N  N  N   -5.083  -20.513  28.932  -3.094  -0.927   3.534  H11   K4P  50  
K4P  H12   H12  H   0  1  N  N  N   -4.938  -20.793  27.163  -2.882  -2.598   4.108  H12   K4P  51  
K4P  H13   H13  H   0  1  N  N  N   -3.465  -20.511  28.152  -1.459  -1.610   3.699  H13   K4P  52  
K4P  H14   H14  H   0  1  N  N  N   -5.609  -16.310  26.138  -2.353  -2.137  -1.523  H14   K4P  53  
K4P  H15   H15  H   0  1  N  N  N   -5.322  -13.868  25.405  -0.173  -4.366  -1.179  H15   K4P  54  
K4P  H16   H16  H   0  1  N  N  N   -6.109  -13.291  26.913  -1.916  -4.628  -1.721  H16   K4P  55  
K4P  H17   H17  H   0  1  N  N  N   -8.280  -14.638  26.295  -1.525  -3.109  -3.715  H17   K4P  56  
K4P  H18   H18  H   0  1  N  N  N   -7.492  -15.215  24.787   0.218  -2.846  -3.174  H18   K4P  57  
K4P  H19   H19  H   0  1  N  N  N   -7.103  -13.817  28.640   1.301  -2.030  -2.068  H19   K4P  58  
K4P  H20   H20  H   0  1  N  N  N   -7.817  -13.741  34.374   5.865   0.065  -0.910  H20   K4P  59  
K4P  H21   H21  H   0  1  N  N  N   -8.521  -13.816  36.743   8.072   1.029  -0.415  H21   K4P  60  
K4P  H22   H22  H   0  1  N  N  N   -9.462  -17.643  33.769   4.285   1.913   2.627  H22   K4P  61  
K4P  H23   H23  H   0  1  N  N  N  -10.170  -17.712  36.135   6.500   2.868   3.105  H23   K4P  62  
#   #
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
K4P  O18   B17  SING  N  N   1  
K4P  CL21  C20  SING  N  N   2  
K4P  B17   O16  SING  N  N   3  
K4P  B17   C19  SING  N  N   4  
K4P  C20   C19  DOUB  Y  N   5  
K4P  C20   C22  SING  Y  N   6  
K4P  O16   C15  SING  N  N   7  
K4P  C19   C14  SING  Y  N   8  
K4P  C22   C12  DOUB  Y  N   9  
K4P  C14   C15  SING  N  N  10  
K4P  C14   C13  DOUB  Y  N  11  
K4P  C32   C31  SING  N  N  12  
K4P  C32   C30  SING  N  N  13  
K4P  C31   C30  SING  N  N  14  
K4P  O25   S23  DOUB  N  N  15  
K4P  C12   C13  SING  Y  N  16  
K4P  C12   N11  SING  N  N  17  
K4P  C30   C27  SING  N  N  18  
K4P  N11   S23  SING  N  N  19  
K4P  N11   C10  SING  N  N  20  
K4P  S23   C24  SING  N  N  21  
K4P  S23   O26  DOUB  N  N  22  
K4P  C27   C10  DOUB  Y  N  23  
K4P  C27   C28  SING  Y  N  24  
K4P  C10   C9   SING  Y  N  25  
K4P  C28   C29  DOUB  Y  N  26  
K4P  C9    C8   DOUB  Y  N  27  
K4P  C29   C8   SING  Y  N  28  
K4P  C29   C5   SING  Y  N  29  
K4P  C8    O7   SING  Y  N  30  
K4P  O4    C3   DOUB  N  N  31  
K4P  C5    C3   SING  N  N  32  
K4P  C5    C6   DOUB  Y  N  33  
K4P  C3    N2   SING  N  N  34  
K4P  O7    C6   SING  Y  N  35  
K4P  N2    C1   SING  N  N  36  
K4P  C6    C33  SING  N  N  37  
K4P  C33   C39  DOUB  Y  N  38  
K4P  C33   C34  SING  Y  N  39  
K4P  C39   C38  SING  Y  N  40  
K4P  C34   C35  DOUB  Y  N  41  
K4P  C38   C36  DOUB  Y  N  42  
K4P  C35   C36  SING  Y  N  43  
K4P  C36   F37  SING  N  N  44  
K4P  C1    H1   SING  N  N  45  
K4P  C1    H2   SING  N  N  46  
K4P  C1    H3   SING  N  N  47  
K4P  N2    H4   SING  N  N  48  
K4P  C9    H5   SING  N  N  49  
K4P  C13   H6   SING  N  N  50  
K4P  C15   H7   SING  N  N  51  
K4P  C15   H8   SING  N  N  52  
K4P  C22   H9   SING  N  N  53  
K4P  O18   H10  SING  N  N  54  
K4P  C24   H11  SING  N  N  55  
K4P  C24   H12  SING  N  N  56  
K4P  C24   H13  SING  N  N  57  
K4P  C30   H14  SING  N  N  58  
K4P  C31   H15  SING  N  N  59  
K4P  C31   H16  SING  N  N  60  
K4P  C32   H17  SING  N  N  61  
K4P  C32   H18  SING  N  N  62  
K4P  C28   H19  SING  N  N  63  
K4P  C34   H20  SING  N  N  64  
K4P  C35   H21  SING  N  N  65  
K4P  C39   H22  SING  N  N  66  
K4P  C38   H23  SING  N  N  67  
#   #
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
K4P  SMILES            ACDLabs               12.01  "CNC(=O)c4c(c1ccc(cc1)F)oc5cc(N(c3cc2COB(c2c(Cl)c3)O)S(C)(=O)=O)c(cc45)C6CC6"  
K4P  InChI             InChI                 1.03   "InChI=1S/C27H23BClFN2O6S/c1-31-27(33)24-20-11-19(14-3-4-14)22(12-23(20)38-26(24)15-5-7-17(30)8-6-15)32(39(2,35)36)18-9-16-13-37-28(34)25(16)21(29)10-18/h5-12,14,34H,3-4,13H2,1-2H3,(H,31,33)"  
K4P  InChIKey          InChI                 1.03   ATSKNKMCQXHIRK-UHFFFAOYSA-N  
K4P  SMILES_CANONICAL  CACTVS                3.385  "CNC(=O)c1c(oc2cc(N(c3cc(Cl)c4B(O)OCc4c3)[S](C)(=O)=O)c(cc12)C5CC5)c6ccc(F)cc6"  
K4P  SMILES            CACTVS                3.385  "CNC(=O)c1c(oc2cc(N(c3cc(Cl)c4B(O)OCc4c3)[S](C)(=O)=O)c(cc12)C5CC5)c6ccc(F)cc6"  
K4P  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "B1(c2c(cc(cc2Cl)N(c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)S(=O)(=O)C)CO1)O"  
K4P  SMILES            "OpenEye OEToolkits"  2.0.6  "B1(c2c(cc(cc2Cl)N(c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)S(=O)(=O)C)CO1)O"  
#   #
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
K4P  "SYSTEMATIC NAME"  ACDLabs               12.01  "6-[(7-chloro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)(methylsulfonyl)amino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide"  
K4P  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "6-[(7-chloranyl-1-oxidanyl-3~{H}-2,1-benzoxaborol-5-yl)-methylsulfonyl-amino]-5-cyclopropyl-2-(4-fluorophenyl)-~{N}-methyl-1-benzofuran-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
K4P  "Create component"  2018-10-29  RCSB  
K4P  "Initial release"   2019-09-04  RCSB  
##
