data_A1B89
# 
_chem_comp.id                                    A1B89 
_chem_comp.name                                  "benzyl (3-{[3-(aminomethyl)phenyl]carbamoyl}-5-chlorophenyl)carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H20 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                        409.866 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B89 
_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        7I9J 
_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 
A1B89 N1  N1  N  0 1 N N N N N N -8.751  4.640  -13.791 3.548  0.284  0.229  N1  A1B89 1  
A1B89 C4  C1  C  0 1 Y N N N N N -8.476  6.084  -11.859 4.338  -1.727 1.307  C4  A1B89 2  
A1B89 C5  C2  C  0 1 Y N N N N N -8.770  4.830  -12.380 4.530  -0.698 0.394  C5  A1B89 3  
A1B89 C6  C3  C  0 1 N N N N N N -7.809  5.080  -14.666 2.245  -0.036 0.364  C6  A1B89 4  
A1B89 C7  C4  C  0 1 Y N N N N N -8.091  4.848  -16.118 1.215  1.022  0.307  C7  A1B89 5  
A1B89 C8  C5  C  0 1 Y N N N N N -9.349  4.507  -16.603 1.588  2.354  0.112  C8  A1B89 6  
A1B89 C10 C6  C  0 1 Y N N N N N -8.510  4.591  -18.866 -0.714 3.013  0.197  C10 A1B89 7  
A1B89 C13 C7  C  0 1 N N N N N N -2.863  5.578  -20.337 -4.676 -1.323 -0.499 C13 A1B89 8  
A1B89 C15 C8  C  0 1 Y N N N N N -2.539  7.476  -21.950 -7.007 -0.979 -1.343 C15 A1B89 9  
A1B89 C17 C9  C  0 1 Y N N N N N -2.461  9.754  -21.218 -8.911 -1.686 -0.075 C17 A1B89 10 
A1B89 C20 C10 C  0 1 Y N N N N N -7.043  5.052  -17.013 -0.134 0.693  0.440  C20 A1B89 11 
A1B89 C21 C11 C  0 1 Y N N N N N -9.120  3.793  -11.516 5.697  -0.647 -0.356 C21 A1B89 12 
A1B89 O1  O1  O  0 1 N N N N N N -4.347  5.369  -18.099 -2.157 -0.587 -0.491 O1  A1B89 13 
A1B89 C12 C12 C  0 1 N N N N N N -4.909  5.237  -19.167 -2.921 0.211  0.016  C12 A1B89 14 
A1B89 O2  O2  O  0 1 N N N N N N -4.290  5.292  -20.366 -4.239 -0.060 0.069  O2  A1B89 15 
A1B89 C14 C13 C  0 1 Y N N N N N -2.680  7.037  -20.641 -6.170 -1.451 -0.349 C14 A1B89 16 
A1B89 C19 C14 C  0 1 Y N N N N N -2.700  7.982  -19.625 -6.704 -2.040 0.782  C19 A1B89 17 
A1B89 C18 C15 C  0 1 Y N N N N N -2.597  9.332  -19.914 -8.074 -2.158 0.919  C18 A1B89 18 
A1B89 C16 C16 C  0 1 Y N N N N N -2.430  8.827  -22.235 -8.378 -1.097 -1.206 C16 A1B89 19 
A1B89 N2  N2  N  0 1 N N N N N N -6.241  5.057  -19.368 -2.450 1.366  0.525  N2  A1B89 20 
A1B89 C11 C17 C  0 1 Y N N N N N -7.248  4.915  -18.383 -1.095 1.691  0.385  C11 A1B89 21 
A1B89 C9  C18 C  0 1 Y N N N N N -9.541  4.412  -17.969 0.623  3.340  0.058  C9  A1B89 22 
A1B89 CL  CL1 CL 0 0 N N N N N N -11.151 4.164  -18.584 1.089  4.995  -0.183 CL  A1B89 23 
A1B89 O   O3  O  0 1 N N N N N N -6.787  5.662  -14.312 1.918  -1.194 0.534  O   A1B89 24 
A1B89 C3  C19 C  0 1 Y N N N N N -8.515  6.286  -10.492 5.312  -2.693 1.471  C3  A1B89 25 
A1B89 C2  C20 C  0 1 Y N N N N N -8.867  5.252  -9.641  6.477  -2.636 0.727  C2  A1B89 26 
A1B89 C1  C21 C  0 1 Y N N N N N -9.196  4.001  -10.141 6.665  -1.620 -0.191 C1  A1B89 27 
A1B89 C   C22 C  0 1 N N N N N N -9.751  2.931  -9.217  7.935  -1.562 -1.000 C   A1B89 28 
A1B89 N   N3  N  0 1 N N N N N N -8.713  2.057  -8.687  7.758  -2.321 -2.245 N   A1B89 29 
A1B89 H7  H1  H  0 1 N N N N N N -9.515  4.126  -14.181 3.804  1.196  0.022  H7  A1B89 30 
A1B89 H6  H2  H  0 1 N N N N N N -8.218  6.898  -12.520 3.431  -1.770 1.892  H6  A1B89 31 
A1B89 H8  H3  H  0 1 N N N N N N -10.165 4.319  -15.921 2.631  2.612  0.004  H8  A1B89 32 
A1B89 H9  H4  H  0 1 N N N N N N -8.680  4.481  -19.927 -1.465 3.789  0.154  H9  A1B89 33 
A1B89 H12 H5  H  0 1 N N N N N N -2.456  5.350  -19.341 -4.413 -1.357 -1.556 H12 A1B89 34 
A1B89 H11 H6  H  0 1 N N N N N N -2.344  4.970  -21.093 -4.187 -2.145 0.024  H11 A1B89 35 
A1B89 H13 H7  H  0 1 N N N N N N -2.514  6.756  -22.755 -6.591 -0.515 -2.224 H13 A1B89 36 
A1B89 H15 H8  H  0 1 N N N N N N -2.379  10.807 -21.442 -9.982 -1.778 0.032  H15 A1B89 37 
A1B89 H18 H9  H  0 1 N N N N N N -6.065  5.318  -16.641 -0.429 -0.335 0.586  H18 A1B89 38 
A1B89 H19 H10 H  0 1 N N N N N N -9.335  2.814  -11.919 5.849  0.151  -1.067 H19 A1B89 39 
A1B89 H17 H11 H  0 1 N N N N N N -2.797  7.661  -18.598 -6.050 -2.409 1.558  H17 A1B89 40 
A1B89 H16 H12 H  0 1 N N N N N N -2.623  10.057 -19.114 -8.491 -2.618 1.803  H16 A1B89 41 
A1B89 H14 H13 H  0 1 N N N N N N -2.320  9.154  -23.258 -9.032 -0.724 -1.980 H14 A1B89 42 
A1B89 H10 H14 H  0 1 N N N N N N -6.544  5.021  -20.320 -3.049 1.972  0.988  H10 A1B89 43 
A1B89 H5  H15 H  0 1 N N N N N N -8.269  7.256  -10.085 5.164  -3.493 2.181  H5  A1B89 44 
A1B89 H4  H16 H  0 1 N N N N N N -8.886  5.422  -8.575  7.236  -3.392 0.857  H4  A1B89 45 
A1B89 H2  H17 H  0 1 N N N N N N -10.473 2.320  -9.779  8.168  -0.524 -1.237 H2  A1B89 46 
A1B89 H3  H18 H  0 1 N N N N N N -10.262 3.422  -8.376  8.753  -1.994 -0.424 H3  A1B89 47 
A1B89 H   H19 H  0 1 N N N N N N -9.127  1.373  -8.087  6.965  -1.980 -2.767 H   A1B89 48 
A1B89 H20 H20 H  0 1 N N N N N N -8.246  1.598  -9.443  8.597  -2.297 -2.805 H20 A1B89 49 
# 
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 
A1B89 N   C   SING N N 1  
A1B89 C   C1  SING N N 2  
A1B89 C1  C2  DOUB Y N 3  
A1B89 C2  C3  SING Y N 4  
A1B89 C3  C4  DOUB Y N 5  
A1B89 C4  C5  SING Y N 6  
A1B89 C5  N1  SING N N 7  
A1B89 N1  C6  SING N N 8  
A1B89 O   C6  DOUB N N 9  
A1B89 C6  C7  SING N N 10 
A1B89 C7  C8  SING Y N 11 
A1B89 C8  C9  DOUB Y N 12 
A1B89 CL  C9  SING N N 13 
A1B89 C9  C10 SING Y N 14 
A1B89 C10 C11 DOUB Y N 15 
A1B89 C11 N2  SING N N 16 
A1B89 N2  C12 SING N N 17 
A1B89 C12 O1  DOUB N N 18 
A1B89 O2  C12 SING N N 19 
A1B89 C13 O2  SING N N 20 
A1B89 C14 C13 SING N N 21 
A1B89 C14 C15 DOUB Y N 22 
A1B89 C15 C16 SING Y N 23 
A1B89 C16 C17 DOUB Y N 24 
A1B89 C17 C18 SING Y N 25 
A1B89 C18 C19 DOUB Y N 26 
A1B89 C19 C14 SING Y N 27 
A1B89 C20 C11 SING Y N 28 
A1B89 C7  C20 DOUB Y N 29 
A1B89 C21 C5  DOUB Y N 30 
A1B89 C1  C21 SING Y N 31 
A1B89 N1  H7  SING N N 32 
A1B89 C4  H6  SING N N 33 
A1B89 C8  H8  SING N N 34 
A1B89 C10 H9  SING N N 35 
A1B89 C13 H12 SING N N 36 
A1B89 C13 H11 SING N N 37 
A1B89 C15 H13 SING N N 38 
A1B89 C17 H15 SING N N 39 
A1B89 C20 H18 SING N N 40 
A1B89 C21 H19 SING N N 41 
A1B89 C19 H17 SING N N 42 
A1B89 C18 H16 SING N N 43 
A1B89 C16 H14 SING N N 44 
A1B89 N2  H10 SING N N 45 
A1B89 C3  H5  SING N N 46 
A1B89 C2  H4  SING N N 47 
A1B89 C   H2  SING N N 48 
A1B89 C   H3  SING N N 49 
A1B89 N   H   SING N N 50 
A1B89 N   H20 SING N N 51 
# 
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 
A1B89 SMILES           ACDLabs              14.52   "Clc1cc(cc(NC(=O)OCc2ccccc2)c1)C(=O)Nc1cc(CN)ccc1"                                                                                                   
A1B89 InChI            InChI                1.06    "InChI=1S/C22H20ClN3O3/c23-18-10-17(21(27)25-19-8-4-7-16(9-19)13-24)11-20(12-18)26-22(28)29-14-15-5-2-1-3-6-15/h1-12H,13-14,24H2,(H,25,27)(H,26,28)" 
A1B89 InChIKey         InChI                1.06    PEGKGNYEDPNPGK-UHFFFAOYSA-N                                                                                                                          
A1B89 SMILES_CANONICAL CACTVS               3.385   "NCc1cccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)c1"                                                                                                   
A1B89 SMILES           CACTVS               3.385   "NCc1cccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)c1"                                                                                                   
A1B89 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)COC(=O)Nc2cc(cc(c2)Cl)C(=O)Nc3cccc(c3)CN"                                                                                                 
A1B89 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)COC(=O)Nc2cc(cc(c2)Cl)C(=O)Nc3cccc(c3)CN"                                                                                                 
# 
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 
A1B89 "SYSTEMATIC NAME" ACDLabs              14.52   "benzyl (3-{[3-(aminomethyl)phenyl]carbamoyl}-5-chlorophenyl)carbamate"                  
A1B89 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(phenylmethyl) ~{N}-[3-[[3-(aminomethyl)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 
A1B89 "Create component" 2025-04-11 RCSB 
A1B89 "Initial release"  2025-04-23 RCSB 
# 
