data_LN2
# 
_chem_comp.id                                    LN2 
_chem_comp.name                                  "(2~{S})-2-[[(2~{S})-3-[4-(5-ethanoyl-2-fluoranyl-phenyl)phenyl]-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)propanoyl]amino]propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H25 F N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-07-07 
_chem_comp.pdbx_modified_date                    2023-04-21 
_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                        488.507 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LN2 
_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        8AAO 
_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 
LN2 O1  O1  O 0 1 N N N -1.564 1.475  9.023  -4.403 0.965  -0.232 O1  LN2 1  
LN2 O2  O2  O 0 1 N N N -1.168 1.867  12.776 -7.834 -2.745 0.098  O2  LN2 2  
LN2 O3  O3  O 0 1 N N N 0.176  3.527  12.145 -5.739 -3.436 0.218  O3  LN2 3  
LN2 O4  O4  O 0 1 N N N 1.927  3.301  5.866  -2.635 1.715  1.765  O4  LN2 4  
LN2 C1  C1  C 0 1 N N N -3.405 8.350  14.637 6.902  0.604  -0.676 C1  LN2 5  
LN2 C2  C2  C 0 1 Y N N -3.885 8.393  13.226 6.081  -0.558 -0.306 C2  LN2 6  
LN2 O   O5  O 0 1 N N N -2.639 7.472  14.997 6.376  1.677  -0.882 O   LN2 7  
LN2 C24 C3  C 0 1 N N N 1.245  2.298  5.786  -1.990 2.023  0.783  C24 LN2 8  
LN2 C23 C4  C 0 1 Y N N 1.369  1.169  4.836  -1.302 3.315  0.596  C23 LN2 9  
LN2 C22 C5  C 0 1 Y N N 2.280  0.945  3.806  -1.197 4.450  1.402  C22 LN2 10 
LN2 C21 C6  C 0 1 Y N N 2.112  -0.159 2.982  -0.473 5.539  0.964  C21 LN2 11 
LN2 C20 C7  C 0 1 Y N N 1.061  -1.033 3.189  0.149  5.513  -0.272 C20 LN2 12 
LN2 C19 C8  C 0 1 Y N N 0.167  -0.814 4.223  0.049  4.391  -1.078 C19 LN2 13 
LN2 C18 C9  C 0 1 Y N N 0.320  0.292  5.048  -0.670 3.299  -0.650 C18 LN2 14 
LN2 C17 C10 C 0 1 N N N -0.513 0.776  6.198  -0.970 1.954  -1.263 C17 LN2 15 
LN2 N1  N1  N 0 1 N N N 0.152  2.034  6.552  -1.795 1.233  -0.287 N1  LN2 16 
LN2 C12 C11 C 0 1 N N S -0.314 2.941  7.591  -2.321 -0.124 -0.452 C12 LN2 17 
LN2 C13 C12 C 0 1 N N N -0.528 2.110  8.853  -3.827 -0.090 -0.395 C13 LN2 18 
LN2 N   N2  N 0 1 N N N 0.472  2.128  9.736  -4.533 -1.230 -0.524 N   LN2 19 
LN2 C14 C13 C 0 1 N N S 0.373  1.440  11.012 -5.996 -1.197 -0.468 C14 LN2 20 
LN2 C16 C14 C 0 1 N N N -0.297 2.311  12.059 -6.513 -2.541 -0.026 C16 LN2 21 
LN2 C15 C15 C 0 1 N N N 1.749  1.036  11.509 -6.552 -0.868 -1.855 C15 LN2 22 
LN2 C11 C16 C 0 1 N N N -1.590 3.702  7.175  -1.788 -1.018 0.669  C11 LN2 23 
LN2 C10 C17 C 0 1 Y N N -2.133 4.677  8.195  -0.293 -1.152 0.537  C10 LN2 24 
LN2 C9  C18 C 0 1 Y N N -1.286 5.495  8.929  0.243  -2.174 -0.226 C9  LN2 25 
LN2 C8  C19 C 0 1 Y N N -1.787 6.447  9.800  1.611  -2.300 -0.350 C8  LN2 26 
LN2 C25 C20 C 0 1 Y N N -3.499 4.824  8.380  0.538  -0.249 1.175  C25 LN2 27 
LN2 C26 C21 C 0 1 Y N N -4.004 5.772  9.252  1.908  -0.366 1.058  C26 LN2 28 
LN2 C7  C22 C 0 1 Y N N -3.158 6.608  9.977  2.454  -1.397 0.295  C7  LN2 29 
LN2 C6  C23 C 0 1 Y N N -3.702 7.607  10.938 3.926  -1.529 0.166  C6  LN2 30 
LN2 C5  C24 C 0 1 Y N N -4.701 8.512  10.601 4.541  -2.763 0.395  C5  LN2 31 
LN2 F   F1  F 0 1 N N N -5.096 8.598  9.310  3.794  -3.835 0.735  F   LN2 32 
LN2 C4  C25 C 0 1 Y N N -5.310 9.330  11.521 5.916  -2.887 0.280  C4  LN2 33 
LN2 C3  C26 C 0 1 Y N N -4.904 9.262  12.841 6.686  -1.798 -0.067 C3  LN2 34 
LN2 C27 C27 C 0 1 Y N N -3.287 7.572  12.270 4.695  -0.426 -0.184 C27 LN2 35 
LN2 C   C28 C 0 1 N N N -3.854 9.406  15.599 8.397  0.461  -0.800 C   LN2 36 
LN2 H1  H1  H 0 1 N N N -1.441 2.535  13.394 -8.118 -3.624 0.384  H1  LN2 37 
LN2 H2  H2  H 0 1 N N N 3.107  1.622  3.651  -1.682 4.475  2.367  H2  LN2 38 
LN2 H3  H3  H 0 1 N N N 2.806  -0.336 2.174  -0.392 6.417  1.587  H3  LN2 39 
LN2 H4  H4  H 0 1 N N N 0.937  -1.889 2.542  0.714  6.369  -0.609 H4  LN2 40 
LN2 H5  H5  H 0 1 N N N -0.648 -1.503 4.388  0.535  4.373  -2.042 H5  LN2 41 
LN2 H6  H6  H 0 1 N N N -1.555 0.948  5.891  -1.516 2.083  -2.198 H6  LN2 42 
LN2 H7  H7  H 0 1 N N N -0.490 0.063  7.035  -0.044 1.409  -1.442 H7  LN2 43 
LN2 H8  H8  H 0 1 N N N 0.471  3.683  7.798  -2.004 -0.522 -1.416 H8  LN2 44 
LN2 H9  H9  H 0 1 N N N 1.310  2.627  9.514  -4.072 -2.074 -0.655 H9  LN2 45 
LN2 H10 H10 H 0 1 N N N -0.229 0.528  10.884 -6.315 -0.433 0.242  H10 LN2 46 
LN2 H11 H11 H 0 1 N N N 1.653  0.518  12.474 -7.641 -0.842 -1.813 H11 LN2 47 
LN2 H12 H12 H 0 1 N N N 2.220  0.364  10.777 -6.179 0.105  -2.175 H12 LN2 48 
LN2 H13 H13 H 0 1 N N N 2.371  1.934  11.636 -6.234 -1.631 -2.565 H13 LN2 49 
LN2 H14 H14 H 0 1 N N N -1.364 4.264  6.257  -2.030 -0.573 1.634  H14 LN2 50 
LN2 H15 H15 H 0 1 N N N -2.374 2.959  6.967  -2.249 -2.003 0.598  H15 LN2 51 
LN2 H16 H16 H 0 1 N N N -0.217 5.387  8.819  -0.411 -2.873 -0.725 H16 LN2 52 
LN2 H17 H17 H 0 1 N N N -1.103 7.075  10.351 2.029  -3.099 -0.945 H17 LN2 53 
LN2 H18 H18 H 0 1 N N N -4.180 4.188  7.834  0.114  0.550  1.766  H18 LN2 54 
LN2 H19 H19 H 0 1 N N N -5.073 5.865  9.373  2.556  0.340  1.556  H19 LN2 55 
LN2 H20 H20 H 0 1 N N N -6.091 10.013 11.219 6.386  -3.843 0.458  H20 LN2 56 
LN2 H21 H21 H 0 1 N N N -5.381 9.888  13.580 7.757  -1.901 -0.155 H21 LN2 57 
LN2 H22 H22 H 0 1 N N N -2.493 6.901  12.564 4.223  0.529  -0.362 H22 LN2 58 
LN2 H23 H23 H 0 1 N N N -3.391 9.229  16.581 8.863  0.669  0.163  H23 LN2 59 
LN2 H24 H24 H 0 1 N N N -3.552 10.395 15.225 8.641  -0.555 -1.109 H24 LN2 60 
LN2 H25 H25 H 0 1 N N N -4.949 9.370  15.698 8.769  1.166  -1.543 H25 LN2 61 
# 
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 
LN2 C21 C20 DOUB Y N 1  
LN2 C21 C22 SING Y N 2  
LN2 C20 C19 SING Y N 3  
LN2 C22 C23 DOUB Y N 4  
LN2 C19 C18 DOUB Y N 5  
LN2 C23 C18 SING Y N 6  
LN2 C23 C24 SING N N 7  
LN2 C18 C17 SING N N 8  
LN2 C24 O4  DOUB N N 9  
LN2 C24 N1  SING N N 10 
LN2 C17 N1  SING N N 11 
LN2 N1  C12 SING N N 12 
LN2 C11 C12 SING N N 13 
LN2 C11 C10 SING N N 14 
LN2 C12 C13 SING N N 15 
LN2 C10 C25 DOUB Y N 16 
LN2 C10 C9  SING Y N 17 
LN2 C25 C26 SING Y N 18 
LN2 C13 O1  DOUB N N 19 
LN2 C13 N   SING N N 20 
LN2 C9  C8  DOUB Y N 21 
LN2 C26 C7  DOUB Y N 22 
LN2 F   C5  SING N N 23 
LN2 N   C14 SING N N 24 
LN2 C8  C7  SING Y N 25 
LN2 C7  C6  SING N N 26 
LN2 C5  C6  DOUB Y N 27 
LN2 C5  C4  SING Y N 28 
LN2 C6  C27 SING Y N 29 
LN2 C14 C15 SING N N 30 
LN2 C14 C16 SING N N 31 
LN2 C4  C3  DOUB Y N 32 
LN2 C16 O3  DOUB N N 33 
LN2 C16 O2  SING N N 34 
LN2 C27 C2  DOUB Y N 35 
LN2 C3  C2  SING Y N 36 
LN2 C2  C1  SING N N 37 
LN2 C1  O   DOUB N N 38 
LN2 C1  C   SING N N 39 
LN2 O2  H1  SING N N 40 
LN2 C22 H2  SING N N 41 
LN2 C21 H3  SING N N 42 
LN2 C20 H4  SING N N 43 
LN2 C19 H5  SING N N 44 
LN2 C17 H6  SING N N 45 
LN2 C17 H7  SING N N 46 
LN2 C12 H8  SING N N 47 
LN2 N   H9  SING N N 48 
LN2 C14 H10 SING N N 49 
LN2 C15 H11 SING N N 50 
LN2 C15 H12 SING N N 51 
LN2 C15 H13 SING N N 52 
LN2 C11 H14 SING N N 53 
LN2 C11 H15 SING N N 54 
LN2 C9  H16 SING N N 55 
LN2 C8  H17 SING N N 56 
LN2 C25 H18 SING N N 57 
LN2 C26 H19 SING N N 58 
LN2 C4  H20 SING N N 59 
LN2 C3  H21 SING N N 60 
LN2 C27 H22 SING N N 61 
LN2 C   H23 SING N N 62 
LN2 C   H24 SING N N 63 
LN2 C   H25 SING N N 64 
# 
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 
LN2 InChI            InChI                1.06  "InChI=1S/C28H25FN2O5/c1-16(28(35)36)30-26(33)25(31-15-21-5-3-4-6-22(21)27(31)34)13-18-7-9-19(10-8-18)23-14-20(17(2)32)11-12-24(23)29/h3-12,14,16,25H,13,15H2,1-2H3,(H,30,33)(H,35,36)/t16-,25-/m0/s1" 
LN2 InChIKey         InChI                1.06  TXGHAFIFHKHLOM-LMKMVOKYSA-N                                                                                                                                                                            
LN2 SMILES_CANONICAL CACTVS               3.385 "C[C@H](NC(=O)[C@H](Cc1ccc(cc1)c2cc(ccc2F)C(C)=O)N3Cc4ccccc4C3=O)C(O)=O"                                                                                                                               
LN2 SMILES           CACTVS               3.385 "C[CH](NC(=O)[CH](Cc1ccc(cc1)c2cc(ccc2F)C(C)=O)N3Cc4ccccc4C3=O)C(O)=O"                                                                                                                                 
LN2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)c2cc(ccc2F)C(=O)C)N3Cc4ccccc4C3=O"                                                                                                                              
LN2 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(=O)O)NC(=O)C(Cc1ccc(cc1)c2cc(ccc2F)C(=O)C)N3Cc4ccccc4C3=O"                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           LN2 
_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~{S})-2-[[(2~{S})-3-[4-(5-ethanoyl-2-fluoranyl-phenyl)phenyl]-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)propanoyl]amino]propanoic 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 
LN2 "Create component"  2022-07-07 PDBE 
LN2 "Modify descriptor" 2022-08-22 RCSB 
LN2 "Initial release"   2023-04-26 RCSB 
# 
