data_7S2
# 
_chem_comp.id                                    7S2 
_chem_comp.name                                  "(2R,4R)-N-[[4-(4-cyclopropylbuta-1,3-diynyl)phenyl]methyl]-1-(2-methylpropanoyl)-4-[[(2S,4R)-4-oxidanylpyrrolidin-2-yl]carbonylamino]pyrrolidine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H34 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-08-24 
_chem_comp.pdbx_modified_date                    2022-09-02 
_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                        490.594 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7S2 
_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        7PJG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
7S2 C1  C1  C 0 1 N N N -6.786  16.336 -9.592  5.417   1.549  -0.622 C1  7S2 1  
7S2 C2  C2  C 0 1 N N S -7.404  15.079 -10.138 6.343   2.451  0.152  C2  7S2 2  
7S2 C4  C3  C 0 1 N N N -5.765  13.347 -10.101 8.198   3.875  -0.029 C4  7S2 3  
7S2 C5  C4  C 0 1 N N R -6.592  13.218 -8.824  6.982   4.815  0.114  C5  7S2 4  
7S2 C6  C5  C 0 1 N N N -7.777  14.148 -8.997  5.762   3.879  0.233  C6  7S2 5  
7S2 C10 C6  C 0 1 N N N -6.208  18.045 -7.191  2.039   0.070  -0.090 C10 7S2 6  
7S2 C11 C7  C 0 1 N N R -7.131  17.955 -5.985  1.534   -1.314 -0.568 C11 7S2 7  
7S2 C13 C8  C 0 1 N N N -8.261  19.182 -7.749  3.922   -1.314 -0.724 C13 7S2 8  
7S2 C14 C9  C 0 1 N N N -9.157  19.265 -5.436  2.742   -3.514 -0.480 C14 7S2 9  
7S2 C22 C10 C 0 1 N N N -6.585  14.324 -5.057  -1.757  -1.957 1.280  C22 7S2 10 
7S2 C23 C11 C 0 1 Y N N -5.342  13.926 -4.282  -3.093  -1.314 1.013  C23 7S2 11 
7S2 C24 C12 C 0 1 Y N N -4.087  14.089 -4.857  -3.435  -0.142 1.664  C24 7S2 12 
7S2 C25 C13 C 0 1 Y N N -2.937  13.732 -4.154  -4.656  0.453  1.425  C25 7S2 13 
7S2 C30 C14 C 0 1 N N N -1.049  12.592 -1.522  -7.861  0.980  0.061  C30 7S2 14 
7S2 C32 C15 C 0 1 N N N 0.753   11.997 0.218   -10.123 2.068  -0.390 C32 7S2 15 
7S2 C35 C16 C 0 1 N N N 2.716   12.333 1.826   -12.358 2.005  -1.650 C35 7S2 16 
7S2 N3  N1  N 0 1 N N N -6.409  14.362 -10.956 7.632   2.612  -0.569 N3  7S2 17 
7S2 O7  O1  O 0 1 N N N -5.585  16.555 -9.713  5.652   1.292  -1.784 O7  7S2 18 
7S2 N8  N2  N 0 1 N N N -7.608  17.168 -8.961  4.330   1.024  -0.022 N8  7S2 19 
7S2 C9  C17 C 0 1 N N R -7.114  18.387 -8.354  3.430   0.147  -0.775 C9  7S2 20 
7S2 N12 N3  N 0 1 N N N -8.258  18.832 -6.329  2.734   -2.170 -0.582 N12 7S2 21 
7S2 O15 O2  O 0 1 N N N -10.035 20.044 -5.758  1.696   -4.127 -0.465 O15 7S2 22 
7S2 C16 C18 C 0 1 N N N -9.080  18.797 -4.003  4.051   -4.254 -0.385 C16 7S2 23 
7S2 C17 C19 C 0 1 N N N -10.468 18.515 -3.441  4.502   -4.307 1.076  C17 7S2 24 
7S2 C18 C20 C 0 1 N N N -8.364  19.847 -3.165  3.871   -5.679 -0.914 C18 7S2 25 
7S2 C19 C21 C 0 1 N N N -7.480  16.502 -5.800  0.512   -1.860 0.396  C19 7S2 26 
7S2 N20 N4  N 0 1 N N N -6.494  15.751 -5.316  -0.763  -1.426 0.343  N20 7S2 27 
7S2 O21 O3  O 0 1 N N N -8.579  16.073 -6.084  0.837   -2.690 1.219  O21 7S2 28 
7S2 C26 C22 C 0 1 Y N N -3.035  13.217 -2.870  -5.549  -0.131 0.522  C26 7S2 29 
7S2 C27 C23 C 0 1 Y N N -4.291  13.055 -2.287  -5.196  -1.315 -0.133 C27 7S2 30 
7S2 C28 C24 C 0 1 Y N N -5.443  13.409 -2.988  -3.969  -1.895 0.113  C28 7S2 31 
7S2 C29 C25 C 0 1 N N N -1.971  12.903 -2.216  -6.819  0.479  0.269  C29 7S2 32 
7S2 C31 C26 C 0 1 N N N -0.023  12.225 -0.672  -9.082  1.568  -0.182 C31 7S2 33 
7S2 C33 C27 C 0 1 N N N 1.598   11.443 1.296   -11.429 2.696  -0.650 C33 7S2 34 
7S2 C34 C28 C 0 1 N N N 1.452   12.129 2.654   -12.677 1.963  -0.154 C34 7S2 35 
7S2 O36 O4  O 0 1 N N N -7.035  11.873 -8.644  7.109   5.616  1.291  O36 7S2 36 
7S2 H1  H1  H 0 1 N N N -8.296  15.321 -10.735 6.513   2.052  1.152  H1  7S2 37 
7S2 H2  H2  H 0 1 N N N -5.734  12.381 -10.626 8.923   4.295  -0.725 H2  7S2 38 
7S2 H3  H3  H 0 1 N N N -4.741  13.662 -9.853  8.660   3.701  0.943  H3  7S2 39 
7S2 H4  H4  H 0 1 N N N -5.989  13.548 -7.965  6.889   5.451  -0.767 H4  7S2 40 
7S2 H5  H5  H 0 1 N N N -7.952  14.722 -8.075  5.069   4.053  -0.590 H5  7S2 41 
7S2 H6  H6  H 0 1 N N N -8.681  13.575 -9.249  5.261   4.029  1.189  H6  7S2 42 
7S2 H7  H7  H 0 1 N N N -5.703  17.083 -7.364  1.385   0.868  -0.442 H7  7S2 43 
7S2 H8  H8  H 0 1 N N N -5.455  18.833 -7.043  2.136   0.098  0.995  H8  7S2 44 
7S2 H9  H9  H 0 1 N N N -6.611  18.331 -5.092  1.109   -1.238 -1.568 H9  7S2 45 
7S2 H10 H10 H 0 1 N N N -8.095  20.261 -7.881  4.447   -1.561 -1.647 H10 7S2 46 
7S2 H11 H11 H 0 1 N N N -9.216  18.898 -8.215  4.585   -1.455 0.129  H11 7S2 47 
7S2 H12 H12 H 0 1 N N N -7.485  14.106 -4.463  -1.446  -1.738 2.302  H12 7S2 48 
7S2 H13 H13 H 0 1 N N N -6.630  13.771 -6.007  -1.840  -3.036 1.148  H13 7S2 49 
7S2 H14 H14 H 0 1 N N N -4.002  14.495 -5.854  -2.744  0.308  2.362  H14 7S2 50 
7S2 H15 H15 H 0 1 N N N -1.966  13.857 -4.611  -4.923  1.367  1.935  H15 7S2 51 
7S2 H16 H16 H 0 1 N N N 3.666   11.886 2.154   -12.982 2.640  -2.280 H16 7S2 52 
7S2 H17 H17 H 0 1 N N N 2.913   13.307 1.355   -12.003 1.086  -2.115 H17 7S2 53 
7S2 H18 H18 H 0 1 N N N -6.862  13.917 -11.729 8.248   1.833  -0.388 H18 7S2 54 
7S2 H20 H20 H 0 1 N N N -8.582  16.949 -8.904  4.145   1.226  0.908  H20 7S2 55 
7S2 H21 H21 H 0 1 N N N -6.573  19.004 -9.087  3.336   0.487  -1.806 H21 7S2 56 
7S2 H22 H22 H 0 1 N N N -8.495  17.866 -3.969  4.805   -3.739 -0.980 H22 7S2 57 
7S2 H23 H23 H 0 1 N N N -10.380 18.177 -2.398  5.388   -4.936 1.161  H23 7S2 58 
7S2 H24 H24 H 0 1 N N N -11.072 19.433 -3.479  4.738   -3.299 1.420  H24 7S2 59 
7S2 H25 H25 H 0 1 N N N -10.954 17.731 -4.041  3.702   -4.722 1.689  H25 7S2 60 
7S2 H26 H26 H 0 1 N N N -8.307  19.507 -2.120  3.549   -5.642 -1.955 H26 7S2 61 
7S2 H27 H27 H 0 1 N N N -7.347  19.998 -3.557  4.817   -6.215 -0.845 H27 7S2 62 
7S2 H28 H28 H 0 1 N N N -8.920  20.795 -3.212  3.117   -6.195 -0.319 H28 7S2 63 
7S2 H29 H29 H 0 1 N N N -5.625  16.203 -5.115  -1.023  -0.762 -0.315 H29 7S2 64 
7S2 H30 H30 H 0 1 N N N -4.372  12.653 -1.288  -5.881  -1.772 -0.832 H30 7S2 65 
7S2 H31 H31 H 0 1 N N N -6.413  13.284 -2.531  -3.693  -2.807 -0.395 H31 7S2 66 
7S2 H32 H32 H 0 1 N N N 1.778   10.358 1.303   -11.441 3.786  -0.622 H32 7S2 67 
7S2 H33 H33 H 0 1 N N N 0.737   12.955 2.779   -13.510 2.570  0.200  H33 7S2 68 
7S2 H34 H34 H 0 1 N N N 1.490   11.534 3.578   -12.531 1.016  0.365  H34 7S2 69 
7S2 H35 H35 H 0 1 N N N -7.547  11.812 -7.846  7.885   6.193  1.292  H35 7S2 70 
# 
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 
7S2 N3  C2  SING N N 1  
7S2 N3  C4  SING N N 2  
7S2 C2  C1  SING N N 3  
7S2 C2  C6  SING N N 4  
7S2 C4  C5  SING N N 5  
7S2 O7  C1  DOUB N N 6  
7S2 C1  N8  SING N N 7  
7S2 C6  C5  SING N N 8  
7S2 N8  C9  SING N N 9  
7S2 C5  O36 SING N N 10 
7S2 C9  C13 SING N N 11 
7S2 C9  C10 SING N N 12 
7S2 C13 N12 SING N N 13 
7S2 C10 C11 SING N N 14 
7S2 N12 C11 SING N N 15 
7S2 N12 C14 SING N N 16 
7S2 O21 C19 DOUB N N 17 
7S2 C11 C19 SING N N 18 
7S2 C19 N20 SING N N 19 
7S2 O15 C14 DOUB N N 20 
7S2 C14 C16 SING N N 21 
7S2 N20 C22 SING N N 22 
7S2 C22 C23 SING N N 23 
7S2 C24 C23 DOUB Y N 24 
7S2 C24 C25 SING Y N 25 
7S2 C23 C28 SING Y N 26 
7S2 C25 C26 DOUB Y N 27 
7S2 C16 C17 SING N N 28 
7S2 C16 C18 SING N N 29 
7S2 C28 C27 DOUB Y N 30 
7S2 C26 C27 SING Y N 31 
7S2 C26 C29 SING N N 32 
7S2 C29 C30 TRIP N N 33 
7S2 C30 C31 SING N N 34 
7S2 C31 C32 TRIP N N 35 
7S2 C32 C33 SING N N 36 
7S2 C33 C35 SING N N 37 
7S2 C33 C34 SING N N 38 
7S2 C35 C34 SING N N 39 
7S2 C2  H1  SING N N 40 
7S2 C4  H2  SING N N 41 
7S2 C4  H3  SING N N 42 
7S2 C5  H4  SING N N 43 
7S2 C6  H5  SING N N 44 
7S2 C6  H6  SING N N 45 
7S2 C10 H7  SING N N 46 
7S2 C10 H8  SING N N 47 
7S2 C11 H9  SING N N 48 
7S2 C13 H10 SING N N 49 
7S2 C13 H11 SING N N 50 
7S2 C22 H12 SING N N 51 
7S2 C22 H13 SING N N 52 
7S2 C24 H14 SING N N 53 
7S2 C25 H15 SING N N 54 
7S2 C35 H16 SING N N 55 
7S2 C35 H17 SING N N 56 
7S2 N3  H18 SING N N 57 
7S2 N8  H20 SING N N 58 
7S2 C9  H21 SING N N 59 
7S2 C16 H22 SING N N 60 
7S2 C17 H23 SING N N 61 
7S2 C17 H24 SING N N 62 
7S2 C17 H25 SING N N 63 
7S2 C18 H26 SING N N 64 
7S2 C18 H27 SING N N 65 
7S2 C18 H28 SING N N 66 
7S2 N20 H29 SING N N 67 
7S2 C27 H30 SING N N 68 
7S2 C28 H31 SING N N 69 
7S2 C33 H32 SING N N 70 
7S2 C34 H33 SING N N 71 
7S2 C34 H34 SING N N 72 
7S2 O36 H35 SING N N 73 
# 
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 
7S2 InChI            InChI                1.03  "InChI=1S/C28H34N4O4/c1-18(2)28(36)32-17-22(31-26(34)24-14-23(33)16-29-24)13-25(32)27(35)30-15-21-11-9-20(10-12-21)6-4-3-5-19-7-8-19/h9-12,18-19,22-25,29,33H,7-8,13-17H2,1-2H3,(H,30,35)(H,31,34)/t22-,23-,24+,25-/m1/s1" 
7S2 InChIKey         InChI                1.03  YZLBDXYDHITEKM-ZKGSSEMHSA-N                                                                                                                                                                                                
7S2 SMILES_CANONICAL CACTVS               3.385 "CC(C)C(=O)N1C[C@@H](C[C@@H]1C(=O)NCc2ccc(cc2)C#CC#CC3CC3)NC(=O)[C@@H]4C[C@@H](O)CN4"                                                                                                                                      
7S2 SMILES           CACTVS               3.385 "CC(C)C(=O)N1C[CH](C[CH]1C(=O)NCc2ccc(cc2)C#CC#CC3CC3)NC(=O)[CH]4C[CH](O)CN4"                                                                                                                                              
7S2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C(=O)N1C[C@@H](C[C@@H]1C(=O)NCc2ccc(cc2)C#CC#CC3CC3)NC(=O)[C@@H]4C[C@H](CN4)O"                                                                                                                                       
7S2 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(=O)N1CC(CC1C(=O)NCc2ccc(cc2)C#CC#CC3CC3)NC(=O)C4CC(CN4)O"                                                                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           7S2 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{R},4~{R})-~{N}-[[4-(4-cyclopropylbuta-1,3-diynyl)phenyl]methyl]-1-(2-methylpropanoyl)-4-[[(2~{S},4~{R})-4-oxidanylpyrrolidin-2-yl]carbonylamino]pyrrolidine-2-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 
7S2 "Create component" 2021-08-24 PDBE 
7S2 "Initial release"  2022-09-07 RCSB 
# 
