data_A1B8P
# 
_chem_comp.id                                    A1B8P 
_chem_comp.name                                  "ethyl 5-[({(2R)-2-(3-chloro-5-cyclopropylphenyl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]acetyl}amino)methyl]-1,3-oxazole-4-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H27 Cl N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-11 
_chem_comp.pdbx_modified_date                    2025-04-18 
_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                        494.970 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B8P 
_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        7I9Y 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1B8P N1  N1  N  0 1 Y N N N N N -2.862  4.859 -15.146 -5.914 0.651  -0.117 N1  A1B8P 1  
A1B8P N3  N2  N  0 1 N N N N N N -9.104  5.062 -12.743 1.813  -1.019 1.186  N3  A1B8P 2  
A1B8P C4  C1  C  0 1 Y N N N N N -3.174  4.339 -13.892 -4.994 -0.256 0.311  C4  A1B8P 3  
A1B8P C5  C2  C  0 1 Y N N N N N -3.657  4.321 -15.990 -5.621 1.808  0.396  C5  A1B8P 4  
A1B8P C6  C3  C  0 1 Y N N N N N -4.243  3.516 -14.050 -4.121 0.410  1.116  C6  A1B8P 5  
A1B8P C7  C4  C  0 1 N N N N N N -5.049  2.705 -13.104 -2.927 -0.177 1.825  C7  A1B8P 6  
A1B8P C8  C5  C  0 1 N N N N N N -7.360  3.385 -13.491 -0.559 -0.547 1.387  C8  A1B8P 7  
A1B8P C10 C6  C  0 1 Y N N N N N -9.007  4.919 -11.365 2.885  -1.523 0.447  C10 A1B8P 8  
A1B8P C13 C7  C  0 1 Y N N N N N -9.099  4.679 -8.606  5.011  -2.522 -1.018 C13 A1B8P 9  
A1B8P C15 C8  C  0 1 Y N N N N N -9.313  3.680 -10.795 3.986  -2.065 1.099  C15 A1B8P 10 
A1B8P C17 C9  C  0 1 N N N N N N -9.272  4.304 -7.159  6.292  -3.131 -1.541 C17 A1B8P 11 
A1B8P C20 C10 C  0 1 Y N N N N N -9.160  5.143 -17.275 1.822  3.130  0.794  C20 A1B8P 12 
A1B8P C21 C11 C  0 1 Y N N N N N -8.169  5.998 -17.715 1.418  3.654  -0.421 C21 A1B8P 13 
A1B8P C22 C12 C  0 1 Y N N N N N -7.180  6.435 -16.842 0.766  2.850  -1.337 C22 A1B8P 14 
A1B8P C24 C13 C  0 1 N N N N N N -5.798  8.559 -16.260 0.442  4.934  -2.852 C24 A1B8P 15 
A1B8P C26 C14 C  0 1 Y N N N N N -7.232  6.014 -15.525 0.518  1.523  -1.040 C26 A1B8P 16 
A1B8P C1  C15 C  0 1 N N N N N N -3.293  7.367 -11.366 -6.925 -4.045 -2.070 C1  A1B8P 17 
A1B8P C2  C16 C  0 1 N N N N N N -1.917  6.893 -11.676 -5.784 -3.632 -1.138 C2  A1B8P 18 
A1B8P O1  O1  O  0 1 N N N N N N -1.962  6.031 -12.859 -5.888 -2.214 -0.845 O1  A1B8P 19 
A1B8P C3  C17 C  0 1 N N N N N N -2.458  4.800 -12.693 -4.952 -1.688 -0.030 C3  A1B8P 20 
A1B8P O2  O2  O  0 1 N N N N N N -2.378  4.167 -11.661 -4.072 -2.395 0.422  O2  A1B8P 21 
A1B8P O3  O3  O  0 1 Y N N N N N -4.563  3.510 -15.379 -4.524 1.690  1.158  O3  A1B8P 22 
A1B8P N2  N3  N  0 1 N N N N N N -6.283  3.365 -12.710 -1.749 -0.081 0.959  N2  A1B8P 23 
A1B8P O4  O4  O  0 1 N N N N N N -7.765  2.418 -14.128 -0.463 -1.045 2.489  O4  A1B8P 24 
A1B8P C9  C18 C  0 1 N N R N N N -7.989  4.779 -13.606 0.653  -0.448 0.497  C9  A1B8P 25 
A1B8P C11 C19 C  0 1 Y N N N N N -8.807  6.047 -10.553 2.852  -1.489 -0.942 C11 A1B8P 26 
A1B8P C12 C20 C  0 1 Y N N N N N -8.863  5.928 -9.172  3.914  -1.988 -1.669 C12 A1B8P 27 
A1B8P C14 C21 C  0 1 Y N N N N N -9.364  3.576 -9.411  5.045  -2.563 0.366  C14 A1B8P 28 
A1B8P C16 C22 C  0 1 N N N N N N -9.641  2.369 -8.561  6.350  -3.199 0.789  C16 A1B8P 29 
A1B8P N4  N4  N  0 1 N N N N N N -9.237  2.831 -7.217  6.860  -3.901 -0.411 N4  A1B8P 30 
A1B8P C18 C23 C  0 1 Y N N N N N -8.211  5.160 -15.064 0.922  0.999  0.174  C18 A1B8P 31 
A1B8P C19 C24 C  0 1 Y N N N N N -9.200  4.730 -15.948 1.574  1.801  1.091  C19 A1B8P 32 
A1B8P CL1 CL1 CL 0 0 N N N N N N -10.427 4.693 -18.408 2.647  4.137  1.942  CL1 A1B8P 33 
A1B8P C23 C25 C  0 1 N N N N N N -6.085  7.394 -17.167 0.324  3.420  -2.661 C23 A1B8P 34 
A1B8P C25 C26 C  0 1 N N N N N N -4.820  7.469 -16.353 1.406  3.994  -3.579 C25 A1B8P 35 
A1B8P H1  H1  H  0 1 N N N N N N -9.357  6.015 -12.911 1.836  -1.047 2.155  H1  A1B8P 36 
A1B8P H2  H2  H  0 1 N N N N N N -3.615  4.489 -17.056 -6.174 2.722  0.234  H2  A1B8P 37 
A1B8P H3  H3  H  0 1 N N N N N N -5.300  1.748 -13.586 -2.746 0.374  2.748  H3  A1B8P 38 
A1B8P H4  H4  H  0 1 N N N N N N -4.448  2.515 -12.202 -3.122 -1.224 2.059  H4  A1B8P 39 
A1B8P H5  H5  H  0 1 N N N N N N -9.506  2.820 -11.419 4.014  -2.096 2.178  H5  A1B8P 40 
A1B8P H6  H6  H  0 1 N N N N N N -8.451  4.699 -6.543  6.078  -3.799 -2.376 H6  A1B8P 41 
A1B8P H7  H7  H  0 1 N N N N N N -10.233 4.666 -6.765  6.982  -2.347 -1.854 H7  A1B8P 42 
A1B8P H8  H8  H  0 1 N N N N N N -8.162  6.329 -18.743 1.610  4.691  -0.653 H8  A1B8P 43 
A1B8P H9  H9  H  0 1 N N N N N N -5.563  9.543 -16.691 -0.325 5.427  -3.448 H9  A1B8P 44 
A1B8P H10 H10 H  0 1 N N N N N N -6.383  8.692 -15.338 0.839  5.517  -2.021 H10 A1B8P 45 
A1B8P H11 H11 H  0 1 N N N N N N -6.480  6.366 -14.835 0.009  0.895  -1.756 H11 A1B8P 46 
A1B8P H12 H12 H  0 1 N N N N N N -3.267  8.015 -10.478 -6.847 -5.110 -2.291 H12 A1B8P 47 
A1B8P H13 H13 H  0 1 N N N N N N -3.687  7.934 -12.222 -7.880 -3.843 -1.587 H13 A1B8P 48 
A1B8P H14 H14 H  0 1 N N N N N N -3.943  6.502 -11.169 -6.860 -3.476 -2.998 H14 A1B8P 49 
A1B8P H15 H15 H  0 1 N N N N N N -1.522  6.325 -10.821 -5.849 -4.201 -0.211 H15 A1B8P 50 
A1B8P H16 H16 H  0 1 N N N N N N -1.266  7.757 -11.874 -4.828 -3.834 -1.622 H16 A1B8P 51 
A1B8P H17 H17 H  0 1 N N N N N N -6.324  3.820 -11.820 -1.826 0.317  0.078  H17 A1B8P 52 
A1B8P H18 H18 H  0 1 N N N N N N -7.192  5.459 -13.271 0.471  -0.999 -0.426 H18 A1B8P 53 
A1B8P H19 H19 H  0 1 N N N N N N -8.609  7.008 -11.004 1.996  -1.073 -1.451 H19 A1B8P 54 
A1B8P H20 H20 H  0 1 N N N N N N -8.725  6.795 -8.543  3.888  -1.962 -2.748 H20 A1B8P 55 
A1B8P H21 H21 H  0 1 N N N N N N -10.707 2.100 -8.586  7.057  -2.433 1.106  H21 A1B8P 56 
A1B8P H22 H22 H  0 1 N N N N N N -9.038  1.507 -8.884  6.177  -3.911 1.596  H22 A1B8P 57 
A1B8P H23 H23 H  0 1 N N N N N N -9.866  2.458 -6.535  7.868  -3.889 -0.435 H23 A1B8P 58 
A1B8P H25 H25 H  0 1 N N N N N N -9.992  4.081 -15.604 1.890  1.392  2.039  H25 A1B8P 59 
A1B8P H26 H26 H  0 1 N N N N N N -5.954  7.603 -18.239 -0.521 2.918  -3.131 H26 A1B8P 60 
A1B8P H27 H27 H  0 1 N N N N N N -4.676  6.788 -15.501 1.272  3.868  -4.654 H27 A1B8P 61 
A1B8P H28 H28 H  0 1 N N N N N N -3.856  7.639 -16.854 2.437  3.958  -3.226 H28 A1B8P 62 
# 
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 
A1B8P CL1 C20 SING N N 1  
A1B8P C21 C20 DOUB Y N 2  
A1B8P C21 C22 SING Y N 3  
A1B8P C20 C19 SING Y N 4  
A1B8P C23 C22 SING N N 5  
A1B8P C23 C25 SING N N 6  
A1B8P C23 C24 SING N N 7  
A1B8P C22 C26 DOUB Y N 8  
A1B8P C25 C24 SING N N 9  
A1B8P C5  O3  SING Y N 10 
A1B8P C5  N1  DOUB Y N 11 
A1B8P C19 C18 DOUB Y N 12 
A1B8P C26 C18 SING Y N 13 
A1B8P O3  C6  SING Y N 14 
A1B8P N1  C4  SING Y N 15 
A1B8P C18 C9  SING N N 16 
A1B8P O4  C8  DOUB N N 17 
A1B8P C6  C4  DOUB Y N 18 
A1B8P C6  C7  SING N N 19 
A1B8P C4  C3  SING N N 20 
A1B8P C9  C8  SING N N 21 
A1B8P C9  N3  SING N N 22 
A1B8P C8  N2  SING N N 23 
A1B8P C7  N2  SING N N 24 
A1B8P O1  C3  SING N N 25 
A1B8P O1  C2  SING N N 26 
A1B8P N3  C10 SING N N 27 
A1B8P C3  O2  DOUB N N 28 
A1B8P C2  C1  SING N N 29 
A1B8P C10 C15 DOUB Y N 30 
A1B8P C10 C11 SING Y N 31 
A1B8P C15 C14 SING Y N 32 
A1B8P C11 C12 DOUB Y N 33 
A1B8P C14 C13 DOUB Y N 34 
A1B8P C14 C16 SING N N 35 
A1B8P C12 C13 SING Y N 36 
A1B8P C13 C17 SING N N 37 
A1B8P C16 N4  SING N N 38 
A1B8P N4  C17 SING N N 39 
A1B8P N3  H1  SING N N 40 
A1B8P C5  H2  SING N N 41 
A1B8P C7  H3  SING N N 42 
A1B8P C7  H4  SING N N 43 
A1B8P C15 H5  SING N N 44 
A1B8P C17 H6  SING N N 45 
A1B8P C17 H7  SING N N 46 
A1B8P C21 H8  SING N N 47 
A1B8P C24 H9  SING N N 48 
A1B8P C24 H10 SING N N 49 
A1B8P C26 H11 SING N N 50 
A1B8P C1  H12 SING N N 51 
A1B8P C1  H13 SING N N 52 
A1B8P C1  H14 SING N N 53 
A1B8P C2  H15 SING N N 54 
A1B8P C2  H16 SING N N 55 
A1B8P N2  H17 SING N N 56 
A1B8P C9  H18 SING N N 57 
A1B8P C11 H19 SING N N 58 
A1B8P C12 H20 SING N N 59 
A1B8P C16 H21 SING N N 60 
A1B8P C16 H22 SING N N 61 
A1B8P N4  H23 SING N N 62 
A1B8P C19 H25 SING N N 63 
A1B8P C23 H26 SING N N 64 
A1B8P C25 H27 SING N N 65 
A1B8P C25 H28 SING N N 66 
# 
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 
A1B8P SMILES           ACDLabs              14.52   "CCOC(=O)c1ncoc1CNC(=O)C(Nc1cc2CNCc2cc1)c1cc(cc(Cl)c1)C1CC1"                                                                                                                                       
A1B8P InChI            InChI                1.06    "InChI=1S/C26H27ClN4O4/c1-2-34-26(33)24-22(35-14-30-24)13-29-25(32)23(18-7-17(15-3-4-15)8-20(27)9-18)31-21-6-5-16-11-28-12-19(16)10-21/h5-10,14-15,23,28,31H,2-4,11-13H2,1H3,(H,29,32)/t23-/m1/s1" 
A1B8P InChIKey         InChI                1.06    FRLHDUHTLWZTQY-HSZRJFAPSA-N                                                                                                                                                                        
A1B8P SMILES_CANONICAL CACTVS               3.385   "CCOC(=O)c1ncoc1CNC(=O)[C@H](Nc2ccc3CNCc3c2)c4cc(Cl)cc(c4)C5CC5"                                                                                                                                   
A1B8P SMILES           CACTVS               3.385   "CCOC(=O)c1ncoc1CNC(=O)[CH](Nc2ccc3CNCc3c2)c4cc(Cl)cc(c4)C5CC5"                                                                                                                                    
A1B8P SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCOC(=O)c1c(ocn1)CNC(=O)[C@@H](c2cc(cc(c2)Cl)C3CC3)Nc4ccc5c(c4)CNC5"                                                                                                                              
A1B8P SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCOC(=O)c1c(ocn1)CNC(=O)C(c2cc(cc(c2)Cl)C3CC3)Nc4ccc5c(c4)CNC5"                                                                                                                                   
# 
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 
A1B8P "SYSTEMATIC NAME" ACDLabs              14.52   "ethyl 5-[({(2R)-2-(3-chloro-5-cyclopropylphenyl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]acetyl}amino)methyl]-1,3-oxazole-4-carboxylate"           
A1B8P "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "ethyl 5-[[[(2~{R})-2-(3-chloranyl-5-cyclopropyl-phenyl)-2-(2,3-dihydro-1~{H}-isoindol-5-ylamino)ethanoyl]amino]methyl]-1,3-oxazole-4-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B8P "Create component" 2025-04-11 RCSB 
A1B8P "Initial release"  2025-04-23 RCSB 
# 
