data_A1LVB
# 
_chem_comp.id                                    A1LVB 
_chem_comp.name                                  "(2~{R},3~{S})-3-[[(2~{S})-2-(4-chlorophenyl)-2-fluoranyl-ethanoyl]amino]-3-[3-(2-cyano-2-methyl-propoxy)-4-methyl-phenyl]-2-methyl-propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H26 Cl F N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-19 
_chem_comp.pdbx_modified_date                    2024-05-17 
_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                        460.926 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LVB 
_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        8XGK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1LVB C2   C1  C  0 1 N N N N N N 15.306 62.074 27.039 -2.065 1.166  0.041  C2   A1LVB 1  
A1LVB C3   C2  C  0 1 N N S N N N 17.373 65.008 26.201 0.520  2.714  -1.002 C3   A1LVB 2  
A1LVB C4   C3  C  0 1 N N S N N N 17.069 63.769 27.067 0.346  1.415  -0.212 C4   A1LVB 3  
A1LVB C5   C4  C  0 1 N N N N N N 17.438 64.618 24.769 -0.665 2.912  -1.911 C5   A1LVB 4  
A1LVB C6   C5  C  0 1 Y N N N N N 12.886 62.247 27.495 -4.152 0.007  0.639  C6   A1LVB 5  
A1LVB N1   N1  N  0 1 N N N N N N 15.766 63.255 26.611 -0.878 1.492  0.590  N1   A1LVB 6  
A1LVB C7   C6  C  0 1 N N S N N N 13.927 61.682 26.573 -3.323 1.245  0.867  C7   A1LVB 7  
A1LVB C8   C7  C  0 1 Y N N N N N 17.058 64.071 28.535 1.531  1.217  0.697  C8   A1LVB 8  
A1LVB C11  C8  C  0 1 Y N N N N N 15.994 64.740 29.163 2.546  0.355  0.330  C11  A1LVB 9  
A1LVB C12  C9  C  0 1 Y N N N N N 18.149 63.688 29.280 1.604  1.901  1.896  C12  A1LVB 10 
A1LVB C14  C10 C  0 1 Y N N N N N 18.162 63.969 30.675 2.690  1.722  2.733  C14  A1LVB 11 
A1LVB C15  C11 C  0 1 Y N N N N N 16.051 64.970 30.525 3.637  0.173  1.167  C15  A1LVB 12 
A1LVB C16  C12 C  0 1 Y N N N N N 17.107 64.526 31.270 3.705  0.857  2.372  C16  A1LVB 13 
A1LVB C17  C13 C  0 1 N N N N N N 18.717 65.656 26.625 1.798  2.634  -1.839 C17  A1LVB 14 
A1LVB C19  C14 C  0 1 N N N N N N 13.822 65.982 30.479 4.499  -1.346 -0.446 C19  A1LVB 15 
A1LVB C20  C15 C  0 1 N N N N N N 12.790 66.363 31.535 5.712  -2.250 -0.676 C20  A1LVB 16 
A1LVB C21  C16 C  0 1 N N N N N N 17.104 64.758 32.806 4.889  0.661  3.285  C21  A1LVB 17 
A1LVB C22  C17 C  0 1 N N N N N N 12.580 65.224 32.430 5.571  -2.941 -1.968 C22  A1LVB 18 
A1LVB C24  C18 C  0 1 N N N N N N 13.204 67.526 32.431 6.986  -1.402 -0.688 C24  A1LVB 19 
A1LVB C25  C19 C  0 1 N N N N N N 11.452 66.737 30.869 5.799  -3.284 0.448  C25  A1LVB 20 
A1LVB C26  C20 C  0 1 Y N N N N N 12.964 62.101 28.865 -4.373 -0.877 1.679  C26  A1LVB 21 
A1LVB C27  C21 C  0 1 Y N N N N N 12.042 62.545 29.744 -5.133 -2.012 1.471  C27  A1LVB 22 
A1LVB C28  C22 C  0 1 Y N N N N N 11.736 62.832 26.934 -4.695 -0.241 -0.607 C28  A1LVB 23 
A1LVB C29  C23 C  0 1 Y N N N N N 10.758 63.279 27.850 -5.460 -1.374 -0.815 C29  A1LVB 24 
A1LVB C30  C24 C  0 1 Y N N N N N 10.929 63.110 29.201 -5.672 -2.264 0.223  C30  A1LVB 25 
A1LVB F32  F1  F  0 1 N N N N N N 13.880 60.232 26.619 -4.059 2.374  0.489  F32  A1LVB 26 
A1LVB N23  N2  N  0 1 N N N N N N 12.372 64.337 33.050 5.462  -3.474 -2.965 N23  A1LVB 27 
A1LVB O10  O1  O  0 1 N N N N N N 16.619 65.251 23.954 -1.899 3.011  -1.393 O10  A1LVB 28 
A1LVB O13  O2  O  0 1 N N N N N N 18.208 63.763 24.294 -0.504 2.982  -3.106 O13  A1LVB 29 
A1LVB O18  O3  O  0 1 N N N N N N 14.993 65.548 31.168 4.637  -0.675 0.808  O18  A1LVB 30 
A1LVB O9   O4  O  0 1 N N N N N N 16.017 61.310 27.750 -2.121 0.815  -1.118 O9   A1LVB 31 
A1LVB CL31 CL1 CL 0 0 N N N N N N 9.654  63.678 30.218 -6.627 -3.690 -0.039 CL31 A1LVB 32 
A1LVB H34  H1  H  0 1 N N N N N N 16.568 65.744 26.344 0.592  3.553  -0.310 H34  A1LVB 33 
A1LVB H35  H2  H  0 1 N N N N N N 17.843 63.013 26.868 0.274  0.576  -0.904 H35  A1LVB 34 
A1LVB H33  H3  H  0 1 N N N N N N 15.218 63.796 25.973 -0.833 1.777  1.516  H33  A1LVB 35 
A1LVB H36  H4  H  0 1 N N N N N N 13.760 62.045 25.548 -3.062 1.319  1.922  H36  A1LVB 36 
A1LVB H37  H5  H  0 1 N N N N N N 15.141 65.071 28.588 2.491  -0.177 -0.609 H37  A1LVB 37 
A1LVB H38  H6  H  0 1 N N N N N N 18.982 63.182 28.814 0.812  2.578  2.179  H38  A1LVB 38 
A1LVB H39  H7  H  0 1 N N N N N N 19.038 63.728 31.259 2.745  2.258  3.668  H39  A1LVB 39 
A1LVB H41  H8  H  0 1 N N N N N N 18.667 65.944 27.685 1.727  1.794  -2.531 H41  A1LVB 40 
A1LVB H40  H9  H  0 1 N N N N N N 19.534 64.934 26.479 1.923  3.559  -2.402 H40  A1LVB 41 
A1LVB H42  H10 H  0 1 N N N N N N 18.903 66.549 26.011 2.655  2.490  -1.182 H42  A1LVB 42 
A1LVB H44  H11 H  0 1 N N N N N N 14.056 66.853 29.850 4.438  -0.609 -1.247 H44  A1LVB 43 
A1LVB H43  H12 H  0 1 N N N N N N 13.433 65.169 29.849 3.592  -1.950 -0.437 H43  A1LVB 44 
A1LVB H45  H13 H  0 1 N N N N N N 17.552 65.737 33.030 5.662  1.389  3.037  H45  A1LVB 45 
A1LVB H47  H14 H  0 1 N N N N N N 16.069 64.734 33.178 4.577  0.801  4.320  H47  A1LVB 46 
A1LVB H46  H15 H  0 1 N N N N N N 17.689 63.966 33.297 5.284  -0.347 3.157  H46  A1LVB 47 
A1LVB H50  H16 H  0 1 N N N N N N 14.159 67.289 32.923 7.090  -0.890 0.268  H50  A1LVB 48 
A1LVB H48  H17 H  0 1 N N N N N N 13.321 68.434 31.822 7.850  -2.046 -0.852 H48  A1LVB 49 
A1LVB H49  H18 H  0 1 N N N N N N 12.430 67.694 33.195 6.924  -0.665 -1.490 H49  A1LVB 50 
A1LVB H53  H19 H  0 1 N N N N N N 10.720 67.009 31.643 4.891  -3.888 0.457  H53  A1LVB 51 
A1LVB H52  H20 H  0 1 N N N N N N 11.605 67.591 30.193 6.662  -3.928 0.284  H52  A1LVB 52 
A1LVB H51  H21 H  0 1 N N N N N N 11.076 65.878 30.294 5.903  -2.772 1.405  H51  A1LVB 53 
A1LVB H54  H22 H  0 1 N N N N N N 13.829 61.592 29.264 -3.951 -0.680 2.654  H54  A1LVB 54 
A1LVB H55  H23 H  0 1 N N N N N N 12.178 62.458 30.812 -5.305 -2.703 2.284  H55  A1LVB 55 
A1LVB H56  H24 H  0 1 N N N N N N 11.609 62.933 25.866 -4.523 0.450  -1.419 H56  A1LVB 56 
A1LVB H57  H25 H  0 1 N N N N N N 9.864  63.760 27.482 -5.884 -1.568 -1.789 H57  A1LVB 57 
A1LVB H1   H26 H  0 1 N N N N N N 16.749 64.937 23.067 -2.628 3.138  -2.016 H1   A1LVB 58 
# 
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 
A1LVB O10  C5  SING N N 1  
A1LVB C7   F32 SING N N 2  
A1LVB O13  C5  DOUB N N 3  
A1LVB C5   C3  SING N N 4  
A1LVB C26  C27 DOUB Y N 5  
A1LVB C6   C26 SING Y N 6  
A1LVB C2   C7  SING N N 7  
A1LVB C6   C7  SING N N 8  
A1LVB O9   C2  DOUB N N 9  
A1LVB N1   C2  SING N N 10 
A1LVB C27  C30 SING Y N 11 
A1LVB C4   N1  SING N N 12 
A1LVB C3   C4  SING N N 13 
A1LVB C8   C4  SING N N 14 
A1LVB C17  C3  SING N N 15 
A1LVB C28  C6  DOUB Y N 16 
A1LVB CL31 C30 SING N N 17 
A1LVB C30  C29 DOUB Y N 18 
A1LVB C12  C8  DOUB Y N 19 
A1LVB C14  C12 SING Y N 20 
A1LVB C8   C11 SING Y N 21 
A1LVB C29  C28 SING Y N 22 
A1LVB C16  C14 DOUB Y N 23 
A1LVB C11  C15 DOUB Y N 24 
A1LVB C15  C16 SING Y N 25 
A1LVB C21  C16 SING N N 26 
A1LVB O18  C15 SING N N 27 
A1LVB C19  O18 SING N N 28 
A1LVB C25  C20 SING N N 29 
A1LVB C20  C19 SING N N 30 
A1LVB C22  C20 SING N N 31 
A1LVB C24  C20 SING N N 32 
A1LVB N23  C22 TRIP N N 33 
A1LVB C3   H34 SING N N 34 
A1LVB C4   H35 SING N N 35 
A1LVB N1   H33 SING N N 36 
A1LVB C7   H36 SING N N 37 
A1LVB C11  H37 SING N N 38 
A1LVB C12  H38 SING N N 39 
A1LVB C14  H39 SING N N 40 
A1LVB C17  H41 SING N N 41 
A1LVB C17  H40 SING N N 42 
A1LVB C17  H42 SING N N 43 
A1LVB C19  H44 SING N N 44 
A1LVB C19  H43 SING N N 45 
A1LVB C21  H45 SING N N 46 
A1LVB C21  H47 SING N N 47 
A1LVB C21  H46 SING N N 48 
A1LVB C24  H50 SING N N 49 
A1LVB C24  H48 SING N N 50 
A1LVB C24  H49 SING N N 51 
A1LVB C25  H53 SING N N 52 
A1LVB C25  H52 SING N N 53 
A1LVB C25  H51 SING N N 54 
A1LVB C26  H54 SING N N 55 
A1LVB C27  H55 SING N N 56 
A1LVB C28  H56 SING N N 57 
A1LVB C29  H57 SING N N 58 
A1LVB O10  H1  SING N N 59 
# 
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 
A1LVB InChI            InChI                1.06  "InChI=1S/C24H26ClFN2O4/c1-14-5-6-17(11-19(14)32-13-24(3,4)12-27)21(15(2)23(30)31)28-22(29)20(26)16-7-9-18(25)10-8-16/h5-11,15,20-21H,13H2,1-4H3,(H,28,29)(H,30,31)" 
A1LVB InChIKey         InChI                1.06  GXGNPULBKHMWLA-UHFFFAOYSA-N                                                                                                                                          
A1LVB SMILES_CANONICAL CACTVS               3.385 "C[C@@H]([C@H](NC(=O)[C@@H](F)c1ccc(Cl)cc1)c2ccc(C)c(OCC(C)(C)C#N)c2)C(O)=O"                                                                                         
A1LVB SMILES           CACTVS               3.385 "C[CH]([CH](NC(=O)[CH](F)c1ccc(Cl)cc1)c2ccc(C)c(OCC(C)(C)C#N)c2)C(O)=O"                                                                                              
A1LVB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1OCC(C)(C)C#N)[C@H]([C@@H](C)C(=O)O)NC(=O)[C@H](c2ccc(cc2)Cl)F"                                                                                            
A1LVB SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1OCC(C)(C)C#N)C(C(C)C(=O)O)NC(=O)C(c2ccc(cc2)Cl)F"                                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1LVB 
_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},3~{S})-3-[[(2~{S})-2-(4-chlorophenyl)-2-fluoranyl-ethanoyl]amino]-3-[3-(2-cyano-2-methyl-propoxy)-4-methyl-phenyl]-2-methyl-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 
A1LVB "Create component" 2023-12-19 PDBJ 
A1LVB "Initial release"  2024-05-22 RCSB 
# 
