data_YKM
#

_chem_comp.id                                   YKM
_chem_comp.name                                 "(1R,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)ethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H37 F2 N3 O8 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-03-11
_chem_comp.pdbx_modified_date                   2021-03-19
_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                       541.606
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    YKM
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  Y
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       7LZU
_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
YKM  C01  C1   C  0  1  N  N  N   8.068  25.392  26.425  -4.311   3.198   0.841  C01  YKM   1  
YKM  C02  C2   C  0  1  N  N  S   9.419  25.776  25.781  -4.361   1.675   0.979  C02  YKM   2  
YKM  C04  C3   C  0  1  N  N  N  10.667  23.884  26.518  -2.124   0.887   0.714  C04  YKM   3  
YKM  C06  C4   C  0  1  N  N  S  11.654  21.958  27.629   0.189   0.128   0.614  C06  YKM   4  
YKM  C07  C5   C  0  1  N  N  N  12.756  21.673  28.654   0.193  -1.205   1.365  C07  YKM   5  
YKM  C08  C6   C  0  1  N  N  N  14.148  22.222  28.204  -0.796  -1.137   2.531  C08  YKM   6  
YKM  C09  C7   C  0  1  N  N  N  15.264  21.893  29.236  -0.885  -2.507   3.205  C09  YKM   7  
YKM  C10  C8   C  0  1  N  N  N  14.546  21.713  26.799  -0.315  -0.099   3.547  C10  YKM   8  
YKM  C11  C9   C  0  1  N  N  N  10.300  21.447  28.119   1.250   0.105  -0.456  C11  YKM   9  
YKM  C13  C10  C  0  1  N  N  S   8.551  19.601  28.113   3.573  -0.100  -1.162  C13  YKM  10  
YKM  C14  C11  C  0  1  N  N  N   7.588  19.596  26.876   4.881   0.458  -0.597  C14  YKM  11  
YKM  C15  C12  C  0  1  N  N  S   7.220  21.000  26.374   4.686   1.927  -0.214  C15  YKM  12  
YKM  C16  C13  C  0  1  N  N  N   6.305  20.940  25.161   5.966   2.501   0.351  C16  YKM  13  
YKM  C18  C14  C  0  1  N  N  N   5.267  22.471  26.659   5.152   4.093  -1.133  C18  YKM  14  
YKM  C19  C15  C  0  1  N  N  N   6.380  21.756  27.424   4.410   2.782  -1.473  C19  YKM  15  
YKM  C21  C16  C  0  1  N  N  R   8.736  18.158  28.628   3.793  -1.539  -1.630  C21  YKM  16  
YKM  C25  C17  C  0  1  N  N  N   9.674  27.321  25.770  -5.733   1.167   0.531  C25  YKM  17  
YKM  C26  C18  C  0  1  N  N  N   8.611  28.082  24.985  -5.828  -0.338   0.785  C26  YKM  18  
YKM  C27  C19  C  0  1  N  N  N   8.832  29.581  25.128  -7.200  -0.846   0.338  C27  YKM  19  
YKM  C28  C20  C  0  1  N  N  N  10.249  29.992  24.632  -7.384  -0.569  -1.156  C28  YKM  20  
YKM  C31  C21  C  0  1  N  N  N  11.394  29.116  25.210  -7.289   0.937  -1.410  C31  YKM  21  
YKM  C32  C22  C  0  1  N  N  N  11.052  27.620  25.132  -5.917   1.445  -0.962  C32  YKM  22  
YKM  F29  F1   F  0  1  N  N  N  10.281  29.953  23.267  -6.384  -1.227  -1.879  F29  YKM  23  
YKM  F30  F2   F  0  1  N  N  N  10.495  31.340  24.796  -8.638  -1.033  -1.565  F30  YKM  24  
YKM  N05  N1   N  0  1  N  N  N  11.580  23.377  27.414  -1.123   0.338  -0.002  N05  YKM  25  
YKM  N12  N2   N  0  1  N  N  N   9.859  20.176  27.722   2.542  -0.077  -0.121  N12  YKM  26  
YKM  N17  N3   N  0  1  N  N  N   5.198  21.795  25.352   6.206   3.711  -0.184  N17  YKM  27  
YKM  O03  O1   O  0  1  N  N  N  10.402  25.231  26.587  -3.330   1.080   0.148  O03  YKM  28  
YKM  O20  O2   O  0  1  N  N  N   6.489  20.283  24.141   6.673   1.951   1.168  O20  YKM  29  
YKM  O22  O3   O  0  1  N  N  N   9.498  18.217  29.820   2.606  -2.021  -2.263  O22  YKM  30  
YKM  O23  O4   O  0  1  N  N  N   9.601  22.166  28.843   0.940   0.249  -1.620  O23  YKM  31  
YKM  O24  O5   O  0  1  N  N  N  10.096  23.184  25.684  -1.938   1.207   1.872  O24  YKM  32  
YKM  H1   H1   H  0  1  N  N  N   7.948  24.299  26.403  -5.085   3.645   1.465  H1   YKM  33  
YKM  H2   H2   H  0  1  N  N  N   8.046  25.742  27.468  -3.334   3.560   1.160  H2   YKM  34  
YKM  H3   H3   H  0  1  N  N  N   7.247  25.862  25.863  -4.479   3.474  -0.200  H3   YKM  35  
YKM  H4   H4   H  0  1  N  N  N   9.464  25.389  24.752  -4.193   1.399   2.020  H4   YKM  36  
YKM  H5   H5   H  0  1  N  N  N  11.906  21.447  26.688   0.396   0.939   1.313  H5   YKM  37  
YKM  H6   H6   H  0  1  N  N  N  12.482  22.147  29.608  -0.101  -2.005   0.686  H6   YKM  38  
YKM  H7   H7   H  0  1  N  N  N  12.834  20.585  28.794   1.194  -1.403   1.749  H7   YKM  39  
YKM  H8   H8   H  0  1  N  N  N  14.065  23.317  28.148  -1.779  -0.851   2.157  H8   YKM  40  
YKM  H9   H9   H  0  1  N  N  N  14.966  22.261  30.229   0.098  -2.793   3.578  H9   YKM  41  
YKM  H10  H10  H  0  1  N  N  N  15.414  20.804  29.279  -1.590  -2.458   4.035  H10  YKM  42  
YKM  H11  H11  H  0  1  N  N  N  16.201  22.381  28.930  -1.228  -3.247   2.481  H11  YKM  43  
YKM  H12  H12  H  0  1  N  N  N  15.529  22.123  26.525  -0.252   0.878   3.067  H12  YKM  44  
YKM  H13  H13  H  0  1  N  N  N  14.597  20.614  26.808  -1.020  -0.050   4.377  H13  YKM  45  
YKM  H14  H14  H  0  1  N  N  N  13.795  22.039  26.065   0.668  -0.385   3.921  H14  YKM  46  
YKM  H15  H15  H  0  1  N  N  N   8.099  20.210  28.909   3.251   0.512  -2.005  H15  YKM  47  
YKM  H16  H16  H  0  1  N  N  N   6.662  19.075  27.159   5.168  -0.112   0.287  H16  YKM  48  
YKM  H17  H17  H  0  1  N  N  N   8.079  19.052  26.056   5.665   0.380  -1.350  H17  YKM  49  
YKM  H18  H18  H  0  1  N  N  N   8.131  21.569  26.138   3.871   2.029   0.502  H18  YKM  50  
YKM  H19  H19  H  0  1  N  N  N   5.511  23.536  26.530   5.593   4.521  -2.033  H19  YKM  51  
YKM  H20  H20  H  0  1  N  N  N   4.310  22.376  27.193   4.468   4.805  -0.672  H20  YKM  52  
YKM  H21  H21  H  0  1  N  N  N   5.949  21.048  28.147   4.832   2.314  -2.362  H21  YKM  53  
YKM  H22  H22  H  0  1  N  N  N   7.006  22.488  27.956   3.341   2.960  -1.597  H22  YKM  54  
YKM  S1   S1   S  0  1  N  Y  N   9.232  17.558  27.894   4.184  -2.587  -0.201  S1   YKM  55  
YKM  H24  H24  H  0  1  N  N  N   7.731  17.795  28.891   4.620  -1.569  -2.339  H24  YKM  56  
YKM  H25  H25  H  0  1  N  N  N   9.680  27.682  26.809  -6.512   1.681   1.095  H25  YKM  57  
YKM  H26  H26  H  0  1  N  N  N   7.615  27.822  25.373  -5.049  -0.852   0.221  H26  YKM  58  
YKM  H27  H27  H  0  1  N  N  N   8.674  27.804  23.923  -5.696  -0.536   1.849  H27  YKM  59  
YKM  H28  H28  H  0  1  N  N  N   8.728  29.859  26.187  -7.267  -1.919   0.519  H28  YKM  60  
YKM  H29  H29  H  0  1  N  N  N   8.075  30.113  24.533  -7.979  -0.333   0.901  H29  YKM  61  
YKM  H30  H30  H  0  1  N  N  N  12.313  29.303  24.635  -7.421   1.135  -2.474  H30  YKM  62  
YKM  H31  H31  H  0  1  N  N  N  11.558  29.391  26.262  -8.068   1.450  -0.846  H31  YKM  63  
YKM  H32  H32  H  0  1  N  N  N  11.032  27.312  24.076  -5.850   2.518  -1.143  H32  YKM  64  
YKM  H33  H33  H  0  1  N  N  N  11.825  27.048  25.666  -5.138   0.932  -1.526  H33  YKM  65  
YKM  H34  H34  H  0  1  N  N  N  12.189  23.993  27.913  -1.271   0.083  -0.926  H34  YKM  66  
YKM  H35  H35  H  0  1  N  N  N  10.461  19.627  27.142   2.790  -0.192   0.810  H35  YKM  67  
YKM  H36  H36  H  0  1  N  N  N   4.463  21.925  24.687   6.976   4.261   0.029  H36  YKM  68  
YKM  H37  H37  H  0  1  N  N  N   9.626  17.339  30.158   1.827  -2.024  -1.689  H37  YKM  69  
YKM  O1   O6   O  0  1  N  Y  N       ?       ?       ?   5.459  -2.250   0.330  O1   YKM  70  
YKM  O2   O7   O  0  1  N  Y  N       ?       ?       ?   3.050  -2.721   0.644  O2   YKM  71  
YKM  O3   O8   O  0  1  N  Y  N       ?       ?       ?   4.378  -3.977  -0.791  O3   YKM  72  
YKM  H23  H23  H  0  1  N  Y  N       ?       ?       ?   4.596  -4.654  -0.137  H23  YKM  73  
#   #
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
YKM  F29  C28  SING  N  N   1  
YKM  O20  C16  DOUB  N  N   2  
YKM  C28  F30  SING  N  N   3  
YKM  C28  C27  SING  N  N   4  
YKM  C28  C31  SING  N  N   5  
YKM  C26  C27  SING  N  N   6  
YKM  C26  C25  SING  N  N   7  
YKM  C32  C31  SING  N  N   8  
YKM  C32  C25  SING  N  N   9  
YKM  C16  N17  SING  N  N  10  
YKM  C16  C15  SING  N  N  11  
YKM  N17  C18  SING  N  N  12  
YKM  O24  C04  DOUB  N  N  13  
YKM  C25  C02  SING  N  N  14  
YKM  C02  C01  SING  N  N  15  
YKM  C02  O03  SING  N  N  16  
YKM  C15  C14  SING  N  N  17  
YKM  C15  C19  SING  N  N  18  
YKM  C04  O03  SING  N  N  19  
YKM  C04  N05  SING  N  N  20  
YKM  C18  C19  SING  N  N  21  
YKM  C10  C08  SING  N  N  22  
YKM  C14  C13  SING  N  N  23  
YKM  N05  C06  SING  N  N  24  
YKM  C06  C11  SING  N  N  25  
YKM  C06  C07  SING  N  N  26  
YKM  N12  C13  SING  N  N  27  
YKM  N12  C11  SING  N  N  28  
YKM  C13  C21  SING  N  N  29  
YKM  C11  O23  DOUB  N  N  30  
YKM  C08  C07  SING  N  N  31  
YKM  C08  C09  SING  N  N  32  
YKM  C21  O22  SING  N  N  33  
YKM  C01  H1   SING  N  N  34  
YKM  C01  H2   SING  N  N  35  
YKM  C01  H3   SING  N  N  36  
YKM  C02  H4   SING  N  N  37  
YKM  C06  H5   SING  N  N  38  
YKM  C07  H6   SING  N  N  39  
YKM  C07  H7   SING  N  N  40  
YKM  C08  H8   SING  N  N  41  
YKM  C09  H9   SING  N  N  42  
YKM  C09  H10  SING  N  N  43  
YKM  C09  H11  SING  N  N  44  
YKM  C10  H12  SING  N  N  45  
YKM  C10  H13  SING  N  N  46  
YKM  C10  H14  SING  N  N  47  
YKM  C13  H15  SING  N  N  48  
YKM  C14  H16  SING  N  N  49  
YKM  C14  H17  SING  N  N  50  
YKM  C15  H18  SING  N  N  51  
YKM  C18  H19  SING  N  N  52  
YKM  C18  H20  SING  N  N  53  
YKM  C19  H21  SING  N  N  54  
YKM  C19  H22  SING  N  N  55  
YKM  C21  S1   SING  N  N  56  
YKM  C21  H24  SING  N  N  57  
YKM  C25  H25  SING  N  N  58  
YKM  C26  H26  SING  N  N  59  
YKM  C26  H27  SING  N  N  60  
YKM  C27  H28  SING  N  N  61  
YKM  C27  H29  SING  N  N  62  
YKM  C31  H30  SING  N  N  63  
YKM  C31  H31  SING  N  N  64  
YKM  C32  H32  SING  N  N  65  
YKM  C32  H33  SING  N  N  66  
YKM  N05  H34  SING  N  N  67  
YKM  N12  H35  SING  N  N  68  
YKM  N17  H36  SING  N  N  69  
YKM  O22  H37  SING  N  N  70  
YKM  S1   O1   DOUB  N  N  71  
YKM  S1   O2   DOUB  N  N  72  
YKM  S1   O3   SING  N  N  73  
YKM  O3   H23  SING  N  N  74  
#   #
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
YKM  SMILES            ACDLabs               12.01  "CC(C)CC(NC(=O)OC(C)C1CCC(F)(F)CC1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O"  
YKM  InChI             InChI                 1.03   "InChI=1S/C22H37F2N3O8S/c1-12(2)10-16(27-21(31)35-13(3)14-4-7-22(23,24)8-5-14)19(29)26-17(20(30)36(32,33)34)11-15-6-9-25-18(15)28/h12-17,20,30H,4-11H2,1-3H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t13-,15-,16-,17-,20+/m0/s1"  
YKM  InChIKey          InChI                 1.03   YRNJEPAFOLVHMN-GINSCSNVSA-N  
YKM  SMILES_CANONICAL  CACTVS                3.385  "CC(C)C[C@H](NC(=O)O[C@@H](C)C1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O"  
YKM  SMILES            CACTVS                3.385  "CC(C)C[CH](NC(=O)O[CH](C)C1CCC(F)(F)CC1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O"  
YKM  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H](C1CCC(CC1)(F)F)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(O)S(=O)(=O)O"  
YKM  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC(C)C2CCC(CC2)(F)F"  
#   #
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
YKM  "SYSTEMATIC NAME"  ACDLabs               12.01  "(1R,2S)-2-[(N-{[(1S)-1-(4,4-difluorocyclohexyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid"  
YKM  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{S})-2-[[(2~{S})-2-[[(1~{S})-1-[4,4-bis(fluoranyl)cyclohexyl]ethoxy]carbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
YKM  "Create component"  2021-03-11  RCSB  
YKM  "Initial release"   2021-03-24  RCSB  
##
