data_A1BYB
# 
_chem_comp.id                                    A1BYB 
_chem_comp.name                                  "4-{[(5-chloro-2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H11 Cl N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-26 
_chem_comp.pdbx_modified_date                    2025-06-13 
_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                        302.712 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BYB 
_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        9NHR 
_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 
A1BYB C13 C1  C  0 1 Y N N N N N 48.653 -80.825 -45.328 -4.603 0.483  -0.864 C13 A1BYB 1  
A1BYB C17 C2  C  0 1 Y N N N N N 46.780 -82.467 -38.198 1.810  -2.097 0.588  C17 A1BYB 2  
A1BYB C02 C3  C  0 1 N N N N N N 45.795 -78.570 -36.731 4.713  0.943  0.115  C02 A1BYB 3  
A1BYB C04 C4  C  0 1 N N N N N N 46.534 -78.687 -39.017 2.621  1.566  -0.281 C04 A1BYB 4  
A1BYB C05 C5  C  0 1 Y N N N N N 46.539 -80.088 -38.436 2.553  0.140  0.081  C05 A1BYB 5  
A1BYB C06 C6  C  0 1 Y N N N N N 46.874 -81.294 -39.029 1.518  -0.786 0.204  C06 A1BYB 6  
A1BYB C08 C7  C  0 1 N N N N N N 46.946 -82.252 -41.482 -0.875 -1.386 0.079  C08 A1BYB 7  
A1BYB C09 C8  C  0 1 Y N N N N N 47.522 -81.764 -42.833 -2.189 -0.727 -0.253 C09 A1BYB 8  
A1BYB C10 C9  C  0 1 Y N N N N N 46.712 -81.436 -43.919 -3.025 -0.303 0.761  C10 A1BYB 9  
A1BYB C11 C10 C  0 1 Y N N N N N 47.269 -80.988 -45.138 -4.232 0.302  0.456  C11 A1BYB 10 
A1BYB C14 C11 C  0 1 Y N N N N N 49.492 -81.119 -44.261 -3.770 0.060  -1.881 C14 A1BYB 11 
A1BYB C15 C12 C  0 1 Y N N N N N 48.928 -81.570 -43.058 -2.560 -0.546 -1.578 C15 A1BYB 12 
A1BYB C18 C13 C  0 1 Y N N N N N 46.353 -82.392 -36.878 3.110  -2.475 0.843  C18 A1BYB 13 
A1BYB C19 C14 C  0 1 Y N N N N N 45.997 -81.136 -36.288 4.150  -1.562 0.718  C19 A1BYB 14 
A1BYB C20 C15 C  0 1 Y N N N N N 46.102 -80.012 -37.086 3.883  -0.260 0.333  C20 A1BYB 15 
A1BYB N03 N1  N  0 1 N N N N N N 46.084 -77.836 -37.936 3.906  1.959  -0.239 N03 A1BYB 16 
A1BYB N07 N2  N  0 1 N N N N N N 47.350 -81.387 -40.382 0.208  -0.408 -0.052 N07 A1BYB 17 
A1BYB O01 O1  O  0 1 N N N N N N 45.405 -78.026 -35.741 5.920  1.003  0.235  O01 A1BYB 18 
A1BYB O16 O2  O  0 1 N N N N N N 49.786 -81.862 -42.003 -1.738 -0.962 -2.577 O16 A1BYB 19 
A1BYB O21 O3  O  0 1 N N N N N N 46.817 -78.260 -40.099 1.673  2.269  -0.569 O21 A1BYB 20 
A1BYB CL1 CL1 CL 0 0 N N N N N N 46.215 -80.625 -46.473 -5.282 0.834  1.733  CL1 A1BYB 21 
A1BYB H1  H1  H  0 1 N N N N N N 49.050 -80.483 -46.272 -5.548 0.952  -1.099 H1  A1BYB 22 
A1BYB H2  H2  H  0 1 N N N N N N 47.048 -83.428 -38.611 1.012  -2.817 0.690  H2  A1BYB 23 
A1BYB H3  H3  H  0 1 N N N N N N 45.848 -82.260 -41.545 -0.905 -1.760 1.102  H3  A1BYB 24 
A1BYB H4  H4  H  0 1 N N N N N N 47.310 -83.271 -41.286 -0.701 -2.215 -0.606 H4  A1BYB 25 
A1BYB H5  H5  H  0 1 N N N N N N 45.640 -81.526 -43.827 -2.737 -0.442 1.792  H5  A1BYB 26 
A1BYB H6  H6  H  0 1 N N N N N N 50.561 -81.002 -44.356 -4.060 0.202  -2.912 H6  A1BYB 27 
A1BYB H7  H7  H  0 1 N N N N N N 46.288 -83.294 -36.288 3.323  -3.490 1.144  H7  A1BYB 28 
A1BYB H8  H8  H  0 1 N N N N N N 45.661 -81.070 -35.264 5.165  -1.868 0.920  H8  A1BYB 29 
A1BYB H9  H9  H  0 1 N N N N N N 45.984 -76.844 -38.017 4.211  2.859  -0.438 H9  A1BYB 30 
A1BYB H10 H10 H  0 1 N N N N N N 48.327 -81.572 -40.279 0.009  0.503  -0.319 H10 A1BYB 31 
A1BYB H11 H11 H  0 1 N N N N N N 49.280 -82.155 -41.254 -1.104 -0.293 -2.869 H11 A1BYB 32 
# 
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 
A1BYB CL1 C11 SING N N 1  
A1BYB C13 C11 DOUB Y N 2  
A1BYB C13 C14 SING Y N 3  
A1BYB C11 C10 SING Y N 4  
A1BYB C14 C15 DOUB Y N 5  
A1BYB C10 C09 DOUB Y N 6  
A1BYB C15 C09 SING Y N 7  
A1BYB C15 O16 SING N N 8  
A1BYB C09 C08 SING N N 9  
A1BYB C08 N07 SING N N 10 
A1BYB N07 C06 SING N N 11 
A1BYB O21 C04 DOUB N N 12 
A1BYB C06 C05 DOUB Y N 13 
A1BYB C06 C17 SING Y N 14 
A1BYB C04 C05 SING N N 15 
A1BYB C04 N03 SING N N 16 
A1BYB C05 C20 SING Y N 17 
A1BYB C17 C18 DOUB Y N 18 
A1BYB N03 C02 SING N N 19 
A1BYB C20 C02 SING N N 20 
A1BYB C20 C19 DOUB Y N 21 
A1BYB C18 C19 SING Y N 22 
A1BYB C02 O01 DOUB N N 23 
A1BYB C13 H1  SING N N 24 
A1BYB C17 H2  SING N N 25 
A1BYB C08 H3  SING N N 26 
A1BYB C08 H4  SING N N 27 
A1BYB C10 H5  SING N N 28 
A1BYB C14 H6  SING N N 29 
A1BYB C18 H7  SING N N 30 
A1BYB C19 H8  SING N N 31 
A1BYB N03 H9  SING N N 32 
A1BYB N07 H10 SING N N 33 
A1BYB O16 H11 SING N N 34 
# 
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 
A1BYB SMILES           ACDLabs              14.52   "Clc1cc(CNc2cccc3C(=O)NC(=O)c32)c(O)cc1"                                                                            
A1BYB InChI            InChI                1.06    "InChI=1S/C15H11ClN2O3/c16-9-4-5-12(19)8(6-9)7-17-11-3-1-2-10-13(11)15(21)18-14(10)20/h1-6,17,19H,7H2,(H,18,20,21)" 
A1BYB InChIKey         InChI                1.06    CZLWMHAQTORHPT-UHFFFAOYSA-N                                                                                         
A1BYB SMILES_CANONICAL CACTVS               3.385   "Oc1ccc(Cl)cc1CNc2cccc3C(=O)NC(=O)c23"                                                                              
A1BYB SMILES           CACTVS               3.385   "Oc1ccc(Cl)cc1CNc2cccc3C(=O)NC(=O)c23"                                                                              
A1BYB SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(c(c1)NCc3cc(ccc3O)Cl)C(=O)NC2=O"                                                                            
A1BYB SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(c(c1)NCc3cc(ccc3O)Cl)C(=O)NC2=O"                                                                            
# 
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 
A1BYB "SYSTEMATIC NAME" ACDLabs              14.52   "4-{[(5-chloro-2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione" 
A1BYB "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-[(5-chloranyl-2-oxidanyl-phenyl)methylamino]isoindole-1,3-dione"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BYB "Create component" 2025-02-26 RCSB 
A1BYB "Initial release"  2025-06-18 RCSB 
# 
