data_A1B87
# 
_chem_comp.id                                    A1B87 
_chem_comp.name                                  "benzyl (3-{[4-(2-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                     A1B87 
_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        7I9L 
_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 
A1B87 N1  N1  N  0 1 N N N N N N -8.893  5.014  -13.854 3.118   0.904  -0.247 N1  A1B87 1  
A1B87 C4  C1  C  0 1 Y N N N N N -8.763  6.149  -11.695 5.292   0.295  -1.105 C4  A1B87 2  
A1B87 C5  C2  C  0 1 Y N N N N N -8.896  4.983  -12.440 4.208   0.028  -0.278 C5  A1B87 3  
A1B87 C6  C3  C  0 1 N N N N N N -8.126  5.802  -14.644 1.874   0.424  -0.050 C6  A1B87 4  
A1B87 C7  C4  C  0 1 Y N N N N N -8.282  5.599  -16.115 0.738   1.357  0.100  C7  A1B87 5  
A1B87 C8  C5  C  0 1 Y N N N N N -9.473  5.176  -16.695 0.950   2.735  0.038  C8  A1B87 6  
A1B87 C10 C6  C  0 1 Y N N N N N -8.426  5.198  -18.870 -1.392  3.114  0.380  C10 A1B87 7  
A1B87 C13 C7  C  0 1 N N N N N N -2.577  5.904  -19.527 -4.924  -1.545 -0.519 C13 A1B87 8  
A1B87 C15 C8  C  0 1 Y N N N N N -1.343  7.850  -20.531 -7.345  -1.379 -1.132 C15 A1B87 9  
A1B87 C17 C9  C  0 1 Y N N N N N -2.359  10.011 -20.683 -9.042  -2.435 0.186  C17 A1B87 10 
A1B87 C20 C10 C  0 1 Y N N N N N -7.168  5.823  -16.916 -0.552  0.863  0.298  C20 A1B87 11 
A1B87 C21 C11 C  0 1 Y N N N N N -9.005  3.770  -11.775 4.210   -1.110 0.517  C21 A1B87 12 
A1B87 C22 C12 C  0 1 Y N N N N N -8.970  3.728  -10.394 5.288   -1.973 0.484  C22 A1B87 13 
A1B87 O1  O1  O  0 1 N N N N N N -4.384  5.657  -17.534 -2.506  -0.530 -0.619 O1  A1B87 14 
A1B87 C12 C13 C  0 1 N N N N N N -4.781  5.591  -18.681 -3.300  0.114  0.037  C12 A1B87 15 
A1B87 O2  O2  O  0 1 N N N N N N -3.979  5.616  -19.766 -4.572  -0.310 0.160  O2  A1B87 16 
A1B87 C14 C14 C  0 1 Y N N N N N -2.432  7.365  -19.827 -6.377  -1.859 -0.270 C14 A1B87 17 
A1B87 C19 C15 C  0 1 Y N N N N N -3.464  8.239  -19.525 -6.741  -2.626 0.821  C19 A1B87 18 
A1B87 C18 C16 C  0 1 Y N N N N N -3.429  9.554  -19.956 -8.073  -2.914 1.049  C18 A1B87 19 
A1B87 C16 C17 C  0 1 Y N N N N N -1.313  9.164  -20.961 -8.677  -1.667 -0.904 C16 A1B87 20 
A1B87 N2  N2  N  0 1 N N N N N N -6.073  5.638  -19.095 -2.908  1.252  0.643  N2  A1B87 21 
A1B87 C11 C18 C  0 1 Y N N N N N -7.230  5.598  -18.285 -1.613  1.744  0.438  C11 A1B87 22 
A1B87 C9  C19 C  0 1 Y N N N N N -9.526  4.996  -18.063 -0.114  3.605  0.179  C9  A1B87 23 
A1B87 CL  CL1 CL 0 0 N N N N N N -11.024 4.498  -18.793 0.153   5.318  0.102  CL  A1B87 24 
A1B87 O   O3  O  0 1 N N N N N N -7.319  6.617  -14.203 1.687   -0.776 0.004  O   A1B87 25 
A1B87 C3  C20 C  0 1 Y N N N N N -8.730  6.094  -10.315 6.365   -0.574 -1.138 C3  A1B87 26 
A1B87 C2  C21 C  0 1 Y N N N N N -8.833  4.887  -9.642  6.365   -1.704 -0.340 C2  A1B87 27 
A1B87 C1  C22 C  0 1 N N N N N N -8.791  4.841  -8.133  7.538   -2.650 -0.379 C1  A1B87 28 
A1B87 C   C23 C  0 1 N N N N N N -9.057  3.438  -7.545  8.572   -2.224 0.665  C   A1B87 29 
A1B87 N   N3  N  0 1 N N N N N N -8.637  3.369  -6.146  9.714   -3.146 0.628  N   A1B87 30 
A1B87 H8  H1  H  0 1 N N N N N N -9.522  4.390  -14.318 3.258   1.856  -0.363 H8  A1B87 31 
A1B87 H7  H2  H  0 1 N N N N N N -8.685  7.102  -12.197 5.294   1.180  -1.725 H7  A1B87 32 
A1B87 H9  H3  H  0 1 N N N N N N -10.344 4.991  -16.084 1.946   3.122  -0.119 H9  A1B87 33 
A1B87 H10 H4  H  0 1 N N N N N N -8.493  5.048  -19.937 -2.220  3.798  0.489  H10 A1B87 34 
A1B87 H13 H5  H  0 1 N N N N N N -2.311  5.695  -18.480 -4.755  -1.431 -1.590 H13 A1B87 35 
A1B87 H12 H6  H  0 1 N N N N N N -1.939  5.306  -20.194 -4.306  -2.358 -0.138 H12 A1B87 36 
A1B87 H14 H7  H  0 1 N N N N N N -0.510  7.197  -20.746 -7.061  -0.776 -1.981 H14 A1B87 37 
A1B87 H16 H8  H  0 1 N N N N N N -2.339  11.032 -21.035 -10.083 -2.660 0.365  H16 A1B87 38 
A1B87 H19 H9  H  0 1 N N N N N N -6.249  6.174  -16.471 -0.723  -0.203 0.343  H19 A1B87 39 
A1B87 H20 H10 H  0 1 N N N N N N -9.118  2.856  -12.339 3.369   -1.321 1.161  H20 A1B87 40 
A1B87 H21 H11 H  0 1 N N N N N N -9.051  2.776  -9.890  5.290   -2.858 1.102  H21 A1B87 41 
A1B87 H18 H12 H  0 1 N N N N N N -4.306  7.890  -18.946 -5.984  -3.001 1.494  H18 A1B87 42 
A1B87 H17 H13 H  0 1 N N N N N N -4.245  10.221 -19.720 -8.358  -3.514 1.900  H17 A1B87 43 
A1B87 H15 H14 H  0 1 N N N N N N -0.462  9.527  -21.519 -9.434  -1.288 -1.574 H15 A1B87 44 
A1B87 H11 H15 H  0 1 N N N N N N -6.222  5.709  -20.081 -3.523  1.731  1.220  H11 A1B87 45 
A1B87 H6  H16 H  0 1 N N N N N N -8.622  7.008  -9.750  7.207   -0.367 -1.781 H6  A1B87 46 
A1B87 H4  H17 H  0 1 N N N N N N -9.554  5.531  -7.744  7.195   -3.661 -0.159 H4  A1B87 47 
A1B87 H5  H18 H  0 1 N N N N N N -7.795  5.172  -7.803  7.991   -2.627 -1.370 H5  A1B87 48 
A1B87 H3  H19 H  0 1 N N N N N N -8.496  2.692  -8.126  8.914   -1.212 0.446  H3  A1B87 49 
A1B87 H2  H20 H  0 1 N N N N N N -10.133 3.219  -7.609  8.118   -2.247 1.656  H2  A1B87 50 
A1B87 H22 H21 H  0 1 N N N N N N -8.819  2.453  -5.788  10.112  -3.192 -0.298 H22 A1B87 51 
A1B87 H   H22 H  0 1 N N N N N N -7.658  3.564  -6.082  10.412  -2.886 1.309  H   A1B87 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 
A1B87 N   C   SING N N 1  
A1B87 C   C1  SING N N 2  
A1B87 C1  C2  SING N N 3  
A1B87 C2  C3  SING Y N 4  
A1B87 C3  C4  DOUB Y N 5  
A1B87 C4  C5  SING Y N 6  
A1B87 C5  N1  SING N N 7  
A1B87 N1  C6  SING N N 8  
A1B87 O   C6  DOUB N N 9  
A1B87 C6  C7  SING N N 10 
A1B87 C7  C8  SING Y N 11 
A1B87 C8  C9  DOUB Y N 12 
A1B87 CL  C9  SING N N 13 
A1B87 C9  C10 SING Y N 14 
A1B87 C10 C11 DOUB Y N 15 
A1B87 C11 N2  SING N N 16 
A1B87 N2  C12 SING N N 17 
A1B87 C12 O1  DOUB N N 18 
A1B87 O2  C12 SING N N 19 
A1B87 C13 O2  SING N N 20 
A1B87 C14 C13 SING N N 21 
A1B87 C14 C15 DOUB Y N 22 
A1B87 C15 C16 SING Y N 23 
A1B87 C16 C17 DOUB Y N 24 
A1B87 C17 C18 SING Y N 25 
A1B87 C18 C19 DOUB Y N 26 
A1B87 C19 C14 SING Y N 27 
A1B87 C20 C11 SING Y N 28 
A1B87 C7  C20 DOUB Y N 29 
A1B87 C21 C5  DOUB Y N 30 
A1B87 C22 C21 SING Y N 31 
A1B87 C2  C22 DOUB Y N 32 
A1B87 N1  H8  SING N N 33 
A1B87 C4  H7  SING N N 34 
A1B87 C8  H9  SING N N 35 
A1B87 C10 H10 SING N N 36 
A1B87 C13 H13 SING N N 37 
A1B87 C13 H12 SING N N 38 
A1B87 C15 H14 SING N N 39 
A1B87 C17 H16 SING N N 40 
A1B87 C20 H19 SING N N 41 
A1B87 C21 H20 SING N N 42 
A1B87 C22 H21 SING N N 43 
A1B87 C19 H18 SING N N 44 
A1B87 C18 H17 SING N N 45 
A1B87 C16 H15 SING N N 46 
A1B87 N2  H11 SING N N 47 
A1B87 C3  H6  SING N N 48 
A1B87 C1  H4  SING N N 49 
A1B87 C1  H5  SING N N 50 
A1B87 C   H3  SING N N 51 
A1B87 C   H2  SING N N 52 
A1B87 N   H22 SING N N 53 
A1B87 N   H   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 
A1B87 SMILES           ACDLabs              14.52   "Clc1cc(cc(NC(=O)OCc2ccccc2)c1)C(=O)Nc1ccc(CCN)cc1"                                                                                                             
A1B87 InChI            InChI                1.06    "InChI=1S/C23H22ClN3O3/c24-19-12-18(22(28)26-20-8-6-16(7-9-20)10-11-25)13-21(14-19)27-23(29)30-15-17-4-2-1-3-5-17/h1-9,12-14H,10-11,15,25H2,(H,26,28)(H,27,29)" 
A1B87 InChIKey         InChI                1.06    QDSOVDRCRGAQAG-UHFFFAOYSA-N                                                                                                                                     
A1B87 SMILES_CANONICAL CACTVS               3.385   "NCCc1ccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)cc1"                                                                                                             
A1B87 SMILES           CACTVS               3.385   "NCCc1ccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)cc1"                                                                                                             
A1B87 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)COC(=O)Nc2cc(cc(c2)Cl)C(=O)Nc3ccc(cc3)CCN"                                                                                                           
A1B87 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)COC(=O)Nc2cc(cc(c2)Cl)C(=O)Nc3ccc(cc3)CCN"                                                                                                           
# 
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 
A1B87 "SYSTEMATIC NAME" ACDLabs              14.52   "benzyl (3-{[4-(2-aminoethyl)phenyl]carbamoyl}-5-chlorophenyl)carbamate"                   
A1B87 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(phenylmethyl) ~{N}-[3-[[4-(2-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 
A1B87 "Create component" 2025-04-11 RCSB 
A1B87 "Initial release"  2025-04-23 RCSB 
# 
