data_A1B88
# 
_chem_comp.id                                    A1B88 
_chem_comp.name                                  "benzyl (3-{[3-(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                     A1B88 
_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        7I9K 
_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 
A1B88 N1  N1  N  0 1 N N N N N N -9.125  5.147  -13.769 3.170   0.405  0.366  N1  A1B88 1  
A1B88 C4  C1  C  0 1 Y N N N N N -8.828  6.693  -10.423 4.718   -2.700 1.582  C4  A1B88 2  
A1B88 C5  C2  C  0 1 Y N N N N N -8.840  6.539  -11.800 3.775   -1.720 1.340  C5  A1B88 3  
A1B88 C6  C3  C  0 1 Y N N N N N -9.115  5.295  -12.352 4.122   -0.589 0.614  C6  A1B88 4  
A1B88 C7  C4  C  0 1 N N N N N N -8.232  5.673  -14.646 1.878   0.069  0.181  C7  A1B88 5  
A1B88 C8  C5  C  0 1 Y N N N N N -8.449  5.360  -16.092 0.854   1.125  0.030  C8  A1B88 6  
A1B88 C10 C6  C  0 1 Y N N N N N -9.814  4.975  -18.015 0.264   3.454  -0.066 C10 A1B88 7  
A1B88 C13 C7  C  0 1 N N N N N N -6.180  5.806  -20.366 -3.286  0.328  0.104  C13 A1B88 8  
A1B88 C15 C8  C  0 1 Y N N N N N -3.891  8.500  -21.342 -6.442  -1.541 0.086  C15 A1B88 9  
A1B88 C17 C9  C  0 1 Y N N N N N -2.189  9.448  -19.920 -7.997  -2.586 -1.405 C17 A1B88 10 
A1B88 C20 C10 C  0 1 Y N N N N N -3.605  9.475  -22.288 -7.493  -1.007 0.808  C20 A1B88 11 
A1B88 C21 C11 C  0 1 Y N N N N N -7.341  5.477  -16.926 -0.485  0.779  -0.156 C21 A1B88 12 
A1B88 C22 C12 C  0 1 Y N N N N N -9.394  4.218  -11.514 5.418   -0.446 0.133  C22 A1B88 13 
A1B88 O1  O1  O  0 1 N N N N N N -6.683  5.372  -21.385 -2.602  -0.316 0.874  O1  A1B88 14 
A1B88 O2  O2  O  0 1 N N N N N N -5.320  6.850  -20.317 -4.547  -0.063 -0.164 O2  A1B88 15 
A1B88 C14 C13 C  0 1 N N N N N N -4.961  7.472  -21.589 -5.022  -1.261 0.504  C14 A1B88 16 
A1B88 C19 C14 C  0 1 Y N N N N N -2.625  10.427 -22.050 -8.796  -1.264 0.425  C19 A1B88 17 
A1B88 C18 C15 C  0 1 Y N N N N N -1.919  10.414 -20.865 -9.048  -2.053 -0.682 C18 A1B88 18 
A1B88 C16 C16 C  0 1 Y N N N N N -3.169  8.497  -20.155 -6.694  -2.334 -1.018 C16 A1B88 19 
A1B88 N2  N2  N  0 1 N N N N N N -6.318  5.293  -19.118 -2.784  1.432  -0.483 N2  A1B88 20 
A1B88 C12 C17 C  0 1 Y N N N N N -7.474  5.328  -18.302 -1.439  1.774  -0.296 C12 A1B88 21 
A1B88 C11 C18 C  0 1 Y N N N N N -8.727  5.096  -18.856 -1.063  3.111  -0.250 C11 A1B88 22 
A1B88 CL  CL1 CL 0 0 N N N N N N -11.392 4.744  -18.711 0.726   5.127  -0.010 CL  A1B88 23 
A1B88 C9  C19 C  0 1 Y N N N N N -9.694  5.080  -16.642 1.223   2.470  0.080  C9  A1B88 24 
A1B88 O   O3  O  0 1 N N N N N N -7.283  6.367  -14.296 1.555   -1.102 0.138  O   A1B88 25 
A1B88 C3  C20 C  0 1 Y N N N N N -9.120  5.619  -9.597  6.008   -2.553 1.107  C3  A1B88 26 
A1B88 C2  C21 C  0 1 Y N N N N N -9.438  4.378  -10.131 6.356   -1.430 0.379  C2  A1B88 27 
A1B88 C1  C22 C  0 1 N N N N N N -9.999  3.283  -9.252  7.763   -1.274 -0.138 C1  A1B88 28 
A1B88 C   C23 C  0 1 N N N N N N -9.053  2.862  -8.154  7.866   -1.896 -1.532 C   A1B88 29 
A1B88 N   N3  N  0 1 N N N N N N -7.816  2.413  -8.796  9.238   -1.744 -2.036 N   A1B88 30 
A1B88 H9  H1  H  0 1 N N N N N N -9.866  4.599  -14.158 3.439   1.337  0.332  H9  A1B88 31 
A1B88 H7  H2  H  0 1 N N N N N N -8.590  7.654  -9.992  4.448   -3.580 2.148  H7  A1B88 32 
A1B88 H8  H3  H  0 1 N N N N N N -8.636  7.384  -12.442 2.769   -1.834 1.715  H8  A1B88 33 
A1B88 H16 H4  H  0 1 N N N N N N -1.635  9.432  -18.993 -8.194  -3.203 -2.269 H16 A1B88 34 
A1B88 H19 H5  H  0 1 N N N N N N -4.152  9.492  -23.219 -7.296  -0.391 1.673  H19 A1B88 35 
A1B88 H20 H6  H  0 1 N N N N N N -6.370  5.685  -16.501 -0.776  -0.260 -0.191 H20 A1B88 36 
A1B88 H21 H7  H  0 1 N N N N N N -9.579  3.244  -11.943 5.691   0.432  -0.433 H21 A1B88 37 
A1B88 H14 H8  H  0 1 N N N N N N -4.584  6.705  -22.282 -4.983  -1.115 1.584  H14 A1B88 38 
A1B88 H13 H9  H  0 1 N N N N N N -5.846  7.958  -22.026 -4.389  -2.105 0.229  H13 A1B88 39 
A1B88 H18 H10 H  0 1 N N N N N N -2.414  11.181 -22.794 -9.617  -0.848 0.989  H18 A1B88 40 
A1B88 H17 H11 H  0 1 N N N N N N -1.158  11.157 -20.679 -10.066 -2.250 -0.984 H17 A1B88 41 
A1B88 H15 H12 H  0 1 N N N N N N -3.374  7.745  -19.407 -5.873  -2.755 -1.579 H15 A1B88 42 
A1B88 H12 H13 H  0 1 N N N N N N -5.514  4.840  -18.732 -3.354  1.990  -1.035 H12 A1B88 43 
A1B88 H11 H14 H  0 1 N N N N N N -8.848  5.012  -19.926 -1.808  3.884  -0.363 H11 A1B88 44 
A1B88 H10 H15 H  0 1 N N N N N N -10.556 4.946  -16.005 2.258   2.741  0.228  H10 A1B88 45 
A1B88 H6  H16 H  0 1 N N N N N N -9.100  5.749  -8.525  6.743   -3.320 1.298  H6  A1B88 46 
A1B88 H5  H17 H  0 1 N N N N N N -10.218 2.407  -9.881  8.014   -0.215 -0.193 H5  A1B88 47 
A1B88 H4  H18 H  0 1 N N N N N N -10.930 3.646  -8.792  8.455   -1.777 0.537  H4  A1B88 48 
A1B88 H2  H19 H  0 1 N N N N N N -9.494  2.040  -7.571  7.615   -2.955 -1.477 H2  A1B88 49 
A1B88 H3  H20 H  0 1 N N N N N N -8.845  3.713  -7.489  7.173   -1.393 -2.207 H3  A1B88 50 
A1B88 H1  H21 H  0 1 N N N N N N -7.162  2.125  -8.096  9.332   -2.147 -2.956 H1  A1B88 51 
A1B88 H22 H22 H  0 1 N N N N N N -8.016  1.643  -9.402  9.517   -0.775 -2.036 H22 A1B88 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 
A1B88 N   C   SING N N 1  
A1B88 C   C1  SING N N 2  
A1B88 C1  C2  SING N N 3  
A1B88 C2  C3  SING Y N 4  
A1B88 C3  C4  DOUB Y N 5  
A1B88 C4  C5  SING Y N 6  
A1B88 C5  C6  DOUB Y N 7  
A1B88 C6  N1  SING N N 8  
A1B88 N1  C7  SING N N 9  
A1B88 O   C7  DOUB N N 10 
A1B88 C7  C8  SING N N 11 
A1B88 C8  C9  DOUB Y N 12 
A1B88 C9  C10 SING Y N 13 
A1B88 CL  C10 SING N N 14 
A1B88 C10 C11 DOUB Y N 15 
A1B88 C11 C12 SING Y N 16 
A1B88 C12 N2  SING N N 17 
A1B88 N2  C13 SING N N 18 
A1B88 C13 O1  DOUB N N 19 
A1B88 O2  C13 SING N N 20 
A1B88 C14 O2  SING N N 21 
A1B88 C15 C14 SING N N 22 
A1B88 C15 C16 DOUB Y N 23 
A1B88 C16 C17 SING Y N 24 
A1B88 C17 C18 DOUB Y N 25 
A1B88 C18 C19 SING Y N 26 
A1B88 C19 C20 DOUB Y N 27 
A1B88 C20 C15 SING Y N 28 
A1B88 C21 C12 DOUB Y N 29 
A1B88 C8  C21 SING Y N 30 
A1B88 C22 C6  SING Y N 31 
A1B88 C2  C22 DOUB Y N 32 
A1B88 N1  H9  SING N N 33 
A1B88 C4  H7  SING N N 34 
A1B88 C5  H8  SING N N 35 
A1B88 C17 H16 SING N N 36 
A1B88 C20 H19 SING N N 37 
A1B88 C21 H20 SING N N 38 
A1B88 C22 H21 SING N N 39 
A1B88 C14 H14 SING N N 40 
A1B88 C14 H13 SING N N 41 
A1B88 C19 H18 SING N N 42 
A1B88 C18 H17 SING N N 43 
A1B88 C16 H15 SING N N 44 
A1B88 N2  H12 SING N N 45 
A1B88 C11 H11 SING N N 46 
A1B88 C9  H10 SING N N 47 
A1B88 C3  H6  SING N N 48 
A1B88 C1  H5  SING N N 49 
A1B88 C1  H4  SING N N 50 
A1B88 C   H2  SING N N 51 
A1B88 C   H3  SING N N 52 
A1B88 N   H1  SING N N 53 
A1B88 N   H22 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 
A1B88 SMILES           ACDLabs              14.52   "Clc1cc(cc(NC(=O)OCc2ccccc2)c1)C(=O)Nc1cc(CCN)ccc1"                                                                                                            
A1B88 InChI            InChI                1.06    "InChI=1S/C23H22ClN3O3/c24-19-12-18(22(28)26-20-8-4-7-16(11-20)9-10-25)13-21(14-19)27-23(29)30-15-17-5-2-1-3-6-17/h1-8,11-14H,9-10,15,25H2,(H,26,28)(H,27,29)" 
A1B88 InChIKey         InChI                1.06    SZPWXNMMDXBSSA-UHFFFAOYSA-N                                                                                                                                    
A1B88 SMILES_CANONICAL CACTVS               3.385   "NCCc1cccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)c1"                                                                                                            
A1B88 SMILES           CACTVS               3.385   "NCCc1cccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)c1"                                                                                                            
A1B88 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)COC(=O)Nc2cc(cc(c2)Cl)C(=O)Nc3cccc(c3)CCN"                                                                                                          
A1B88 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)COC(=O)Nc2cc(cc(c2)Cl)C(=O)Nc3cccc(c3)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 
A1B88 "SYSTEMATIC NAME" ACDLabs              14.52   "benzyl (3-{[3-(2-aminoethyl)phenyl]carbamoyl}-5-chlorophenyl)carbamate"                   
A1B88 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(phenylmethyl) ~{N}-[3-[[3-(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 
A1B88 "Create component" 2025-04-11 RCSB 
A1B88 "Initial release"  2025-04-23 RCSB 
# 
