data_A1B86
# 
_chem_comp.id                                    A1B86 
_chem_comp.name                                  "benzyl [3-({4-[(1R)-1-aminoethyl]phenyl}carbamoyl)-5-chlorophenyl]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H22 Cl N3 O3" 
_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                        423.892 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B86 
_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        7I9M 
_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 
A1B86 N1  N1  N  0 1 N N N N N N -8.764  4.675 -13.620 3.223  0.937  -0.206 N1  A1B86 1  
A1B86 C4  C1  C  0 1 Y N N N N N -8.886  5.598 -11.333 5.404  0.313  -1.034 C4  A1B86 2  
A1B86 C5  C2  C  0 1 Y N N N N N -8.764  4.526 -12.211 4.312  0.060  -0.213 C5  A1B86 3  
A1B86 C6  C3  C  0 1 N N N N N N -8.074  5.583 -14.350 1.977  0.461  -0.013 C6  A1B86 4  
A1B86 C7  C4  C  0 1 Y N N N N N -8.135  5.410 -15.834 0.840  1.398  0.111  C7  A1B86 5  
A1B86 C8  C5  C  0 1 Y N N N N N -9.269  4.958 -16.504 1.054  2.775  0.029  C8  A1B86 6  
A1B86 C10 C6  C  0 1 Y N N N N N -8.114  5.168 -18.614 -1.290 3.161  0.343  C10 A1B86 7  
A1B86 C13 C7  C  0 1 N N N N N N -2.440  6.063 -19.498 -4.819 -1.508 -0.515 C13 A1B86 8  
A1B86 C15 C8  C  0 1 Y N N N N N -2.743  5.653 -21.949 -7.234 -1.350 -1.153 C15 A1B86 9  
A1B86 C17 C9  C  0 1 Y N N N N N -1.065  6.234 -23.556 -8.944 -2.383 0.166  C17 A1B86 10 
A1B86 C20 C10 C  0 1 Y N N N N N -6.997  5.744 -16.560 -0.452 0.908  0.305  C20 A1B86 11 
A1B86 C21 C11 C  0 1 Y N N N N N -8.651  3.243 -11.694 4.305  -1.066 0.601  C21 A1B86 12 
A1B86 C22 C12 C  0 1 Y N N N N N -8.671  3.038 -10.327 5.383  -1.930 0.592  C22 A1B86 13 
A1B86 O1  O1  O  0 1 N N N N N N -4.085  5.668 -17.372 -2.399 -0.498 -0.608 O1  A1B86 14 
A1B86 C12 C13 C  0 1 N N N N N N -4.580  5.922 -18.451 -3.198 0.157  0.030  C12 A1B86 15 
A1B86 O2  O2  O  0 1 N N N N N N -3.884  6.128 -19.585 -4.472 -0.264 0.148  O2  A1B86 16 
A1B86 C14 C14 C  0 1 Y N N N N N -1.956  6.142 -20.915 -6.274 -1.817 -0.275 C14 A1B86 17 
A1B86 C19 C15 C  0 1 Y N N N N N -0.720  6.690 -21.227 -6.649 -2.566 0.825  C19 A1B86 18 
A1B86 C18 C16 C  0 1 Y N N N N N -0.277  6.732 -22.540 -7.984 -2.850 1.045  C18 A1B86 19 
A1B86 C16 C17 C  0 1 Y N N N N N -2.299  5.699 -23.261 -8.569 -1.633 -0.933 C16 A1B86 20 
A1B86 N2  N2  N  0 1 N N N N N N -5.898  6.084 -18.720 -2.811 1.305  0.621  N2  A1B86 21 
A1B86 C11 C18 C  0 1 Y N N N N N -6.988  5.634 -17.945 -1.514 1.792  0.421  C11 A1B86 22 
A1B86 C9  C19 C  0 1 Y N N N N N -9.241  4.858 -17.882 -0.010 3.647  0.146  C9  A1B86 23 
A1B86 CL  CL1 CL 0 0 N N N N N N -10.695 4.409 -18.729 0.259  5.359  0.044  CL  A1B86 24 
A1B86 O   O3  O  0 1 N N N N N N -7.380  6.464 -13.847 1.788  -0.737 0.059  O   A1B86 25 
A1B86 C3  C20 C  0 1 Y N N N N N -8.899  5.381 -9.966  6.476  -0.558 -1.042 C3  A1B86 26 
A1B86 C2  C21 C  0 1 Y N N N N N -8.798  4.099 -9.444  6.468  -1.675 -0.227 C2  A1B86 27 
A1B86 C1  C22 C  0 1 N N R N N N -8.809  3.861 -7.943  7.640  -2.623 -0.238 C1  A1B86 28 
A1B86 N   N3  N  0 1 N N N N N N -9.631  2.667 -7.680  7.151  -4.006 -0.164 N   A1B86 29 
A1B86 C   C23 C  0 1 N N N N N N -9.261  5.050 -7.103  8.541  -2.335 0.964  C   A1B86 30 
A1B86 H8  H1  H  0 1 N N N N N N -9.339  4.038 -14.133 3.365  1.887  -0.336 H8  A1B86 31 
A1B86 H7  H2  H  0 1 N N N N N N -8.971  6.603 -11.719 5.413  1.187  -1.668 H7  A1B86 32 
A1B86 H9  H3  H  0 1 N N N N N N -10.159 4.689 -15.954 2.052  3.158  -0.124 H9  A1B86 33 
A1B86 H10 H4  H  0 1 N N N N N N -8.106  5.051 -19.688 -2.119 3.848  0.433  H10 A1B86 34 
A1B86 H12 H5  H  0 1 N N N N N N -2.051  6.907 -18.910 -4.640 -1.412 -1.586 H12 A1B86 35 
A1B86 H13 H6  H  0 1 N N N N N N -2.124  5.117 -19.035 -4.205 -2.316 -0.115 H13 A1B86 36 
A1B86 H14 H7  H  0 1 N N N N N N -3.713  5.232 -21.728 -6.941 -0.761 -2.010 H14 A1B86 37 
A1B86 H16 H8  H  0 1 N N N N N N -0.716  6.263 -24.578 -9.987 -2.604 0.338  H16 A1B86 38 
A1B86 H19 H9  H  0 1 N N N N N N -6.114  6.091 -16.044 -0.624 -0.156 0.365  H19 A1B86 39 
A1B86 H20 H10 H  0 1 N N N N N N -8.547  2.401 -12.362 3.458  -1.265 1.240  H20 A1B86 40 
A1B86 H21 H11 H  0 1 N N N N N N -8.586  2.033 -9.940  5.378  -2.805 1.224  H21 A1B86 41 
A1B86 H18 H12 H  0 1 N N N N N N -0.097  7.088 -20.439 -5.900 -2.931 1.511  H18 A1B86 42 
A1B86 H17 H13 H  0 1 N N N N N N 0.689   7.157 -22.768 -8.278 -3.436 1.903  H17 A1B86 43 
A1B86 H15 H14 H  0 1 N N N N N N -2.923  5.314 -24.054 -9.319 -1.265 -1.617 H15 A1B86 44 
A1B86 H11 H15 H  0 1 N N N N N N -6.123  6.577 -19.560 -3.431 1.794  1.185  H11 A1B86 45 
A1B86 H6  H16 H  0 1 N N N N N N -8.989  6.223 -9.295  7.325  -0.362 -1.680 H6  A1B86 46 
A1B86 H   H17 H  0 1 N N N N N N -7.776  3.628 -7.644  8.207  -2.487 -1.159 H   A1B86 47 
A1B86 H22 H18 H  0 1 N N N N N N -9.308  1.908 -8.246  7.918  -4.661 -0.170 H22 A1B86 48 
A1B86 H4  H19 H  0 1 N N N N N N -9.557  2.418 -6.714  6.568  -4.140 0.648  H4  A1B86 49 
A1B86 H3  H21 H  0 1 N N N N N N -8.626  5.920 -7.326  7.973  -2.470 1.884  H3  A1B86 50 
A1B86 H2  H22 H  0 1 N N N N N N -10.308 5.290 -7.341  9.388  -3.021 0.955  H2  A1B86 51 
A1B86 H1  H23 H  0 1 N N N N N N -9.176  4.798 -6.036  8.904  -1.309 0.909  H1  A1B86 52 
# 
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 
A1B86 C   C1  SING N N 1  
A1B86 N   C1  SING N N 2  
A1B86 C1  C2  SING N N 3  
A1B86 C2  C3  SING Y N 4  
A1B86 C3  C4  DOUB Y N 5  
A1B86 C4  C5  SING Y N 6  
A1B86 C5  N1  SING N N 7  
A1B86 N1  C6  SING N N 8  
A1B86 O   C6  DOUB N N 9  
A1B86 C6  C7  SING N N 10 
A1B86 C7  C8  SING Y N 11 
A1B86 C8  C9  DOUB Y N 12 
A1B86 CL  C9  SING N N 13 
A1B86 C9  C10 SING Y N 14 
A1B86 C10 C11 DOUB Y N 15 
A1B86 C11 N2  SING N N 16 
A1B86 N2  C12 SING N N 17 
A1B86 C12 O1  DOUB N N 18 
A1B86 O2  C12 SING N N 19 
A1B86 C13 O2  SING N N 20 
A1B86 C14 C13 SING N N 21 
A1B86 C14 C15 DOUB Y N 22 
A1B86 C15 C16 SING Y N 23 
A1B86 C16 C17 DOUB Y N 24 
A1B86 C17 C18 SING Y N 25 
A1B86 C18 C19 DOUB Y N 26 
A1B86 C19 C14 SING Y N 27 
A1B86 C20 C11 SING Y N 28 
A1B86 C7  C20 DOUB Y N 29 
A1B86 C21 C5  DOUB Y N 30 
A1B86 C22 C21 SING Y N 31 
A1B86 C2  C22 DOUB Y N 32 
A1B86 N1  H8  SING N N 33 
A1B86 C4  H7  SING N N 34 
A1B86 C8  H9  SING N N 35 
A1B86 C10 H10 SING N N 36 
A1B86 C13 H12 SING N N 37 
A1B86 C13 H13 SING N N 38 
A1B86 C15 H14 SING N N 39 
A1B86 C17 H16 SING N N 40 
A1B86 C20 H19 SING N N 41 
A1B86 C21 H20 SING N N 42 
A1B86 C22 H21 SING N N 43 
A1B86 C19 H18 SING N N 44 
A1B86 C18 H17 SING N N 45 
A1B86 C16 H15 SING N N 46 
A1B86 N2  H11 SING N N 47 
A1B86 C3  H6  SING N N 48 
A1B86 C1  H   SING N N 49 
A1B86 N   H22 SING N N 50 
A1B86 N   H4  SING N N 51 
A1B86 C   H3  SING N N 52 
A1B86 C   H2  SING N N 53 
A1B86 C   H1  SING N N 54 
# 
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 
A1B86 SMILES           ACDLabs              14.52   "Clc1cc(cc(NC(=O)OCc2ccccc2)c1)C(=O)Nc1ccc(cc1)C(C)N"                                                                                                                  
A1B86 InChI            InChI                1.06    "InChI=1S/C23H22ClN3O3/c1-15(25)17-7-9-20(10-8-17)26-22(28)18-11-19(24)13-21(12-18)27-23(29)30-14-16-5-3-2-4-6-16/h2-13,15H,14,25H2,1H3,(H,26,28)(H,27,29)/t15-/m1/s1" 
A1B86 InChIKey         InChI                1.06    APASUVIWXFRLJS-OAHLLOKOSA-N                                                                                                                                            
A1B86 SMILES_CANONICAL CACTVS               3.385   "C[C@@H](N)c1ccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)cc1"                                                                                                             
A1B86 SMILES           CACTVS               3.385   "C[CH](N)c1ccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)cc1"                                                                                                               
A1B86 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H](c1ccc(cc1)NC(=O)c2cc(cc(c2)Cl)NC(=O)OCc3ccccc3)N"                                                                                                              
A1B86 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(c1ccc(cc1)NC(=O)c2cc(cc(c2)Cl)NC(=O)OCc3ccccc3)N"                                                                                                                  
# 
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 
A1B86 "SYSTEMATIC NAME" ACDLabs              14.52   "benzyl [3-({4-[(1R)-1-aminoethyl]phenyl}carbamoyl)-5-chlorophenyl]carbamate"                      
A1B86 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(phenylmethyl) ~{N}-[3-[[4-[(1~{R})-1-azanylethyl]phenyl]carbamoyl]-5-chloranyl-phenyl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B86 "Create component" 2025-04-11 RCSB 
A1B86 "Initial release"  2025-04-23 RCSB 
# 
