data_M6Y
#

_chem_comp.id                                   M6Y
_chem_comp.name                                 "N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)"
_chem_comp.type                                 peptide-like
_chem_comp.pdbx_type                            ATOMP
_chem_comp.formula                              "C29 H31 F2 N5 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-03-26
_chem_comp.pdbx_modified_date                   2019-10-04
_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                       567.584
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    M6Y
_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       6OCZ
_chem_comp.pdbx_subcomponent_list               "02J M6J ALA M5Y"
_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
M6Y  C25  C20  C  0  1  Y  N  N  76.619  -26.659  199.900    3.672   3.769   1.245  C4   02J   1  
M6Y  C26  C7   C  0  1  Y  N  N  77.087  -25.354  199.947    4.648   4.587   0.786  C5   02J   2  
M6Y  C27  C21  C  0  1  N  N  N  78.537  -24.902  199.802    5.375   5.648   1.571  C6   02J   3  
M6Y  O28  O4   O  0  1  Y  N  N  76.019  -24.562  200.145    4.841   4.269  -0.502  O1   02J   4  
M6Y  N29  N4   N  0  1  Y  N  N  74.904  -25.343  200.222    4.110   3.375  -0.859  N2   02J   5  
M6Y  C24  C6   C  0  1  Y  N  N  75.243  -26.612  200.080    3.340   2.967   0.118  C3   02J   6  
M6Y  C22  C5   C  0  1  N  N  N  74.285  -27.804  200.101    2.323   1.888   0.060  C41  02J   7  
M6Y  O23  O3   O  0  1  N  N  N  74.685  -28.891  200.348    1.672   1.614   1.048  O42  02J   8  
M6Y  C13  C1   C  0  1  N  N  N  67.936  -24.647  200.175    4.701  -4.379   1.047  C13  M6J   9  
M6Y  C15  C2   C  0  1  Y  N  N  67.632  -26.571  198.919    5.697  -2.356  -0.025  C15  M6J  10  
M6Y  C17  C3   C  0  1  Y  N  N  66.084  -28.380  198.689    6.809  -0.478   0.960  C17  M6J  11  
M6Y  C20  C4   C  0  1  Y  N  N  67.411  -26.213  197.598    6.724  -2.482  -0.942  C20  M6J  12  
M6Y  C04  C10  C  0  1  N  N  N  72.188  -29.547  198.548   -0.238   0.717  -0.815  C04  M6J  13  
M6Y  C06  C11  C  0  1  N  N  S  71.976  -28.734  199.822    1.118   0.148  -1.146  C06  M6J  14  
M6Y  C07  C12  C  0  1  N  N  N  70.531  -28.244  199.830    1.473  -0.943  -0.133  C07  M6J  15  
M6Y  C08  C13  C  0  1  N  N  N  69.947  -27.705  201.133    2.771  -1.596  -0.534  C08  M6J  16  
M6Y  C11  C14  C  0  1  N  N  N  68.464  -25.994  202.138    2.682  -3.138   1.446  C11  M6J  17  
M6Y  C12  C15  C  0  1  N  N  N  67.347  -25.059  201.543    3.250  -4.575   1.561  C12  M6J  18  
M6Y  C14  C16  C  0  1  N  N  R  68.587  -25.755  199.759    4.535  -3.314  -0.058  C14  M6J  19  
M6Y  C16  C17  C  0  1  Y  N  N  66.965  -27.649  199.468    5.740  -1.353   0.926  C16  M6J  20  
M6Y  C18  C18  C  0  1  Y  N  N  65.868  -28.027  197.366    7.835  -0.604   0.043  C18  M6J  21  
M6Y  C19  C19  C  0  1  Y  N  N  66.531  -26.941  196.819    7.793  -1.607  -0.908  C19  M6J  22  
M6Y  N10  N2   N  0  1  N  N  N  69.045  -26.564  201.092    3.283  -2.592   0.216  N10  M6J  23  
M6Y  N21  N3   N  0  1  N  N  N  72.875  -27.601  199.809    2.122   1.213  -1.089  N21  M6J  24  
M6Y  O05  O1   O  0  1  N  N  N  72.439  -29.011  197.518   -0.325   1.768  -0.217  O05  M6J  25  
M6Y  O09  O2   O  0  1  N  N  N  70.216  -28.211  202.168    3.354  -1.226  -1.531  O09  M6J  26  
M6Y  N03  N1   N  0  1  N  N  N  72.073  -30.997  198.615   -1.354   0.057  -1.184  N    ALA  27  
M6Y  C02  C9   C  0  1  N  N  S  72.249  -31.815  197.426   -2.672   0.611  -0.863  CA   ALA  28  
M6Y  C30  C22  C  0  1  N  N  N  70.863  -32.303  196.989   -3.684  -0.504  -0.802  C    ALA  29  
M6Y  O31  O5   O  0  1  N  N  N  70.074  -32.672  197.795   -3.338  -1.649  -1.005  O    ALA  30  
M6Y  C01  C8   C  0  1  N  N  N  73.138  -32.999  197.787   -3.082   1.612  -1.945  CB   ALA  31  
M6Y  C33  C23  C  0  1  N  N  N  69.153  -32.788  195.221   -5.956  -1.314  -0.459  C33  M5Y  32  
M6Y  C34  C24  C  0  1  Y  N  N  68.562  -31.884  194.136   -7.312  -0.745  -0.129  C34  M5Y  33  
M6Y  C35  C25  C  0  1  Y  N  N  68.678  -32.241  192.804   -8.273  -0.634  -1.115  C35  M5Y  34  
M6Y  C36  C26  C  0  1  Y  N  N  68.138  -31.423  191.820   -9.517  -0.111  -0.814  C36  M5Y  35  
M6Y  C37  C27  C  0  1  Y  N  N  67.493  -30.249  192.171   -9.801   0.301   0.477  C37  M5Y  36  
M6Y  C39  C28  C  0  1  Y  N  N  67.378  -29.890  193.503   -8.839   0.189   1.466  C39  M5Y  37  
M6Y  C40  C29  C  0  1  Y  N  N  67.913  -30.710  194.483   -7.596  -0.339   1.164  C40  M5Y  38  
M6Y  F38  F1   F  0  1  N  N  N  66.971  -29.444  191.207  -11.016   0.812   0.771  F38  M5Y  39  
M6Y  F41  F2   F  0  1  N  N  N  67.796  -30.358  195.792   -6.658  -0.454   2.130  F41  M5Y  40  
M6Y  N32  N5   N  0  1  N  N  N  70.483  -32.318  195.588   -4.973  -0.230  -0.520  N32  M5Y  41  
M6Y  H20  H20  H  0  1  N  N  N  77.215  -27.547  199.751    3.247   3.731   2.237  H4   02J  42  
M6Y  H21  H21  H  0  1  N  N  N  78.590  -23.806  199.884    6.260   5.214   2.036  H6   02J  43  
M6Y  H22  H22  H  0  1  N  N  N  79.145  -25.359  200.597    5.676   6.453   0.900  H6A  02J  44  
M6Y  H23  H23  H  0  1  N  N  N  78.922  -25.215  198.820    4.716   6.045   2.342  H6B  02J  45  
M6Y  H1   H1   H  0  1  N  N  N  68.631  -23.802  200.286    5.345  -4.010   1.844  H1   M6J  46  
M6Y  H2   H2   H  0  1  N  N  N  67.137  -24.374  199.470    5.092  -5.307   0.632  H2   M6J  47  
M6Y  H3   H3   H  0  1  N  N  N  65.564  -29.227  199.113    6.842   0.306   1.703  H3   M6J  48  
M6Y  H4   H4   H  0  1  N  N  N  67.928  -25.363  197.176    6.691  -3.266  -1.684  H4   M6J  49  
M6Y  H9   H9   H  0  1  N  N  N  72.158  -29.368  200.702    1.098  -0.280  -2.148  H9   M6J  50  
M6Y  H10  H10  H  0  1  N  N  N  70.458  -27.438  199.085    1.580  -0.499   0.857  H10  M6J  51  
M6Y  H11  H11  H  0  1  N  N  N  69.901  -29.090  199.518    0.681  -1.691  -0.112  H11  M6J  52  
M6Y  H12  H12  H  0  1  N  N  N  68.018  -26.757  202.793    1.596  -3.166   1.358  H12  M6J  53  
M6Y  H13  H13  H  0  1  N  N  N  69.195  -25.403  202.709    2.978  -2.543   2.310  H13  M6J  54  
M6Y  H14  H14  H  0  1  N  N  N  67.183  -24.180  202.184    2.699  -5.265   0.922  H14  M6J  55  
M6Y  H15  H15  H  0  1  N  N  N  66.400  -25.604  201.418    3.245  -4.916   2.596  H15  M6J  56  
M6Y  H16  H16  H  0  1  N  N  N  69.487  -25.515  199.173    4.480  -3.797  -1.033  H16  M6J  57  
M6Y  H17  H17  H  0  1  N  N  N  67.130  -27.920  200.500    4.937  -1.254   1.643  H17  M6J  58  
M6Y  H18  H18  H  0  1  N  N  N  65.181  -28.600  196.761    8.670   0.080   0.069  H18  M6J  59  
M6Y  H19  H19  H  0  1  N  N  N  66.361  -26.664  195.789    8.595  -1.706  -1.624  H19  M6J  60  
M6Y  H30  H30  H  0  1  N  N  N  72.530  -26.686  199.601    2.641   1.432  -1.878  H30  M6J  61  
M6Y  H29  H29  H  0  1  N  N  N  71.870  -31.436  199.490   -1.285  -0.784  -1.663  H    ALA  62  
M6Y  H8   H8   H  0  1  N  N  N  72.711  -31.234  196.615   -2.629   1.116   0.101  HA   ALA  63  
M6Y  H5   H5   H  0  1  N  N  N  74.128  -32.634  198.098   -3.125   1.107  -2.910  HB1  ALA  64  
M6Y  H6   H6   H  0  1  N  N  N  72.680  -33.563  198.612   -4.063   2.024  -1.707  HB2  ALA  65  
M6Y  H7   H7   H  0  1  N  N  N  73.248  -33.655  196.911   -2.350   2.418  -1.990  HB3  ALA  66  
M6Y  H24  H24  H  0  1  N  N  N  68.502  -32.768  196.107   -5.664  -2.027   0.312  H24  M5Y  67  
M6Y  H25  H25  H  0  1  N  N  N  69.222  -33.818  194.840   -5.999  -1.820  -1.424  H25  M5Y  68  
M6Y  H26  H26  H  0  1  N  N  N  69.187  -33.153  192.530   -8.052  -0.955  -2.123  H26  M5Y  69  
M6Y  H27  H27  H  0  1  N  N  N  68.221  -31.703  190.780  -10.267  -0.024  -1.586  H27  M5Y  70  
M6Y  H28  H28  H  0  1  N  N  N  66.874  -28.975  193.777   -9.059   0.511   2.473  H28  M5Y  71  
M6Y  H31  H31  H  0  1  N  N  N  71.124  -32.010  194.885   -5.249   0.685  -0.356  H31  M5Y  72  
#   #
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
M6Y  C13  C14  SING  N  N   1  
M6Y  C13  C12  SING  N  N   2  
M6Y  C15  C20  DOUB  Y  N   3  
M6Y  C15  C16  SING  Y  N   4  
M6Y  C15  C14  SING  N  N   5  
M6Y  C17  C18  SING  Y  N   6  
M6Y  C17  C16  DOUB  Y  N   7  
M6Y  C20  C19  SING  Y  N   8  
M6Y  C22  O23  DOUB  N  N   9  
M6Y  C22  N21  SING  N  N  10  
M6Y  C22  C24  SING  N  N  11  
M6Y  C24  C25  SING  Y  N  12  
M6Y  C24  N29  DOUB  Y  N  13  
M6Y  C26  C25  DOUB  Y  N  14  
M6Y  C26  O28  SING  Y  N  15  
M6Y  C26  C27  SING  N  N  16  
M6Y  C01  C02  SING  N  N  17  
M6Y  C02  C30  SING  N  N  18  
M6Y  C02  N03  SING  N  N  19  
M6Y  C04  N03  SING  N  N  20  
M6Y  C04  O05  DOUB  N  N  21  
M6Y  C04  C06  SING  N  N  22  
M6Y  C06  C07  SING  N  N  23  
M6Y  C06  N21  SING  N  N  24  
M6Y  C07  C08  SING  N  N  25  
M6Y  C08  N10  SING  N  N  26  
M6Y  C08  O09  DOUB  N  N  27  
M6Y  C11  N10  SING  N  N  28  
M6Y  C11  C12  SING  N  N  29  
M6Y  C14  N10  SING  N  N  30  
M6Y  C18  C19  DOUB  Y  N  31  
M6Y  C30  N32  SING  N  N  32  
M6Y  C30  O31  DOUB  N  N  33  
M6Y  C33  C34  SING  N  N  34  
M6Y  C33  N32  SING  N  N  35  
M6Y  C34  C35  DOUB  Y  N  36  
M6Y  C34  C40  SING  Y  N  37  
M6Y  C35  C36  SING  Y  N  38  
M6Y  C36  C37  DOUB  Y  N  39  
M6Y  C37  F38  SING  N  N  40  
M6Y  C37  C39  SING  Y  N  41  
M6Y  C39  C40  DOUB  Y  N  42  
M6Y  C40  F41  SING  N  N  43  
M6Y  N29  O28  SING  Y  N  44  
M6Y  C13  H1   SING  N  N  45  
M6Y  C13  H2   SING  N  N  46  
M6Y  C17  H3   SING  N  N  47  
M6Y  C20  H4   SING  N  N  48  
M6Y  C01  H5   SING  N  N  49  
M6Y  C01  H6   SING  N  N  50  
M6Y  C01  H7   SING  N  N  51  
M6Y  C02  H8   SING  N  N  52  
M6Y  C06  H9   SING  N  N  53  
M6Y  C07  H10  SING  N  N  54  
M6Y  C07  H11  SING  N  N  55  
M6Y  C11  H12  SING  N  N  56  
M6Y  C11  H13  SING  N  N  57  
M6Y  C12  H14  SING  N  N  58  
M6Y  C12  H15  SING  N  N  59  
M6Y  C14  H16  SING  N  N  60  
M6Y  C16  H17  SING  N  N  61  
M6Y  C18  H18  SING  N  N  62  
M6Y  C19  H19  SING  N  N  63  
M6Y  C25  H20  SING  N  N  64  
M6Y  C27  H21  SING  N  N  65  
M6Y  C27  H22  SING  N  N  66  
M6Y  C27  H23  SING  N  N  67  
M6Y  C33  H24  SING  N  N  68  
M6Y  C33  H25  SING  N  N  69  
M6Y  C35  H26  SING  N  N  70  
M6Y  C36  H27  SING  N  N  71  
M6Y  C39  H28  SING  N  N  72  
M6Y  N03  H29  SING  N  N  73  
M6Y  N21  H30  SING  N  N  74  
M6Y  N32  H31  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
M6Y  SMILES            ACDLabs               12.01  "c1c(onc1C(=O)NC(C(NC(C(NCc2ccc(F)cc2F)=O)C)=O)CC(N4CCCC4c3ccccc3)=O)C"  
M6Y  InChI             InChI                 1.03   "InChI=1S/C29H31F2N5O5/c1-17-13-24(35-41-17)29(40)34-23(15-26(37)36-12-6-9-25(36)19-7-4-3-5-8-19)28(39)33-18(2)27(38)32-16-20-10-11-21(30)14-22(20)31/h3-5,7-8,10-11,13-14,18,23,25H,6,9,12,15-16H2,1-2H3,(H,32,38)(H,33,39)(H,34,40)/t18-,23-,25+/m0/s1"  
M6Y  InChIKey          InChI                 1.03   ZUCKFGZJAOBNRP-VVMVZBAXSA-N  
M6Y  SMILES_CANONICAL  CACTVS                3.385  "C[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c2ccccc2)NC(=O)c3cc(C)on3)C(=O)NCc4ccc(F)cc4F"  
M6Y  SMILES            CACTVS                3.385  "C[CH](NC(=O)[CH](CC(=O)N1CCC[CH]1c2ccccc2)NC(=O)c3cc(C)on3)C(=O)NCc4ccc(F)cc4F"  
M6Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc(no1)C(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c3ccccc3)C(=O)N[C@@H](C)C(=O)NCc4ccc(cc4F)F"  
M6Y  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc(no1)C(=O)NC(CC(=O)N2CCCC2c3ccccc3)C(=O)NC(C)C(=O)NCc4ccc(cc4F)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
M6Y  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)"  
M6Y  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-[(2~{S})-1-[[(2~{S})-1-[[2,4-bis(fluoranyl)phenyl]methylamino]-1-oxidanylidene-propan-2-yl]amino]-1,4-bis(oxidanylidene)-4-[(2~{R})-2-phenylpyrrolidin-1-yl]butan-2-yl]-5-methyl-1,2-oxazole-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
M6Y  "Create component"  2019-03-26  RCSB  
M6Y  "Initial release"   2019-10-09  RCSB  
##
