data_A1BYC
# 
_chem_comp.id                                    A1BYC 
_chem_comp.name                                  "4-{[(5-bromo-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 Br 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                        347.163 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BYC 
_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        9NHT 
_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 
A1BYC C11 C1  C  0 1 Y N N N N N 1.190  -63.560 5.720 -3.540 0.031  0.110  C11 A1BYC 1  
A1BYC C10 C2  C  0 1 Y N N N N N 1.142  -64.857 5.234 -2.341 0.239  -0.547 C10 A1BYC 2  
A1BYC C02 C3  C  0 1 N N N N N N -4.025 -69.124 1.854 5.362  -1.071 0.333  C02 A1BYC 3  
A1BYC C04 C4  C  0 1 N N N N N N -3.005 -67.193 2.714 3.293  -1.149 1.130  C04 A1BYC 4  
A1BYC C05 C5  C  0 1 Y N N N N N -2.289 -68.403 3.285 3.251  -0.207 -0.001 C05 A1BYC 5  
A1BYC C06 C6  C  0 1 Y N N N N N -1.210 -68.511 4.160 2.250  0.560  -0.594 C06 A1BYC 6  
A1BYC C08 C7  C  0 1 N N N N N N 0.519  -67.279 5.513 -0.094 1.326  -0.731 C08 A1BYC 7  
A1BYC C09 C8  C  0 1 Y N N N N N 0.612  -65.878 6.018 -1.401 1.099  -0.014 C09 A1BYC 8  
A1BYC C13 C9  C  0 1 Y N N N N N 0.708  -63.191 6.980 -3.801 0.683  1.302  C13 A1BYC 9  
A1BYC C14 C10 C  0 1 Y N N N N N 0.152  -64.194 7.778 -2.863 1.544  1.838  C14 A1BYC 10 
A1BYC C15 C11 C  0 1 Y N N N N N 0.094  -65.522 7.296 -1.659 1.754  1.181  C15 A1BYC 11 
A1BYC C17 C12 C  0 1 Y N N N N N -0.789 -69.854 4.489 2.563  1.373  -1.687 C17 A1BYC 12 
A1BYC C18 C13 C  0 1 Y N N N N N -1.421 -70.965 3.958 3.849  1.417  -2.177 C18 A1BYC 13 
A1BYC C19 C14 C  0 1 Y N N N N N -2.529 -70.839 3.070 4.855  0.657  -1.594 C19 A1BYC 14 
A1BYC C20 C15 C  0 1 Y N N N N N -2.927 -69.560 2.767 4.567  -0.155 -0.511 C20 A1BYC 15 
A1BYC N03 N1  N  0 1 N N N N N N -4.019 -67.722 1.881 4.550  -1.608 1.262  N03 A1BYC 16 
A1BYC N07 N2  N  0 1 N N N N N N -0.621 -67.389 4.643 0.954  0.517  -0.103 N07 A1BYC 17 
A1BYC O01 O1  O  0 1 N N N N N N -4.777 -69.768 1.203 6.547  -1.304 0.207  O01 A1BYC 18 
A1BYC O16 O2  O  0 1 N N N N N N -0.451 -66.511 8.051 -0.735 2.600  1.707  O16 A1BYC 19 
A1BYC O21 O3  O  0 1 N N N N N N -2.843 -65.980 2.855 2.348  -1.460 1.828  O21 A1BYC 20 
A1BYC BR1 BR1 BR 0 0 N N N N N N 1.976  -62.183 4.568 -4.829 -1.141 -0.626 BR1 A1BYC 21 
A1BYC H1  H1  H  0 1 N N N N N N 1.517  -65.076 4.245 -2.140 -0.271 -1.477 H1  A1BYC 22 
A1BYC H2  H2  H  0 1 N N N N N N 0.403  -67.970 6.361 -0.199 1.037  -1.777 H2  A1BYC 23 
A1BYC H3  H3  H  0 1 N N N N N N 1.433  -67.532 4.956 0.175  2.380  -0.670 H3  A1BYC 24 
A1BYC H4  H4  H  0 1 N N N N N N 0.764  -62.169 7.323 -4.738 0.520  1.814  H4  A1BYC 25 
A1BYC H5  H5  H  0 1 N N N N N N -0.232 -63.956 8.759 -3.067 2.054  2.768  H5  A1BYC 26 
A1BYC H6  H6  H  0 1 N N N N N N 0.040  -69.994 5.167 1.791  1.970  -2.150 H6  A1BYC 27 
A1BYC H7  H7  H  0 1 N N N N N N -1.066 -71.950 4.223 4.079  2.049  -3.022 H7  A1BYC 28 
A1BYC H8  H8  H  0 1 N N N N N N -3.029 -71.703 2.658 5.860  0.698  -1.986 H8  A1BYC 29 
A1BYC H9  H9  H  0 1 N N N N N N -4.663 -67.156 1.366 4.834  -2.244 1.938  H9  A1BYC 30 
A1BYC H10 H10 H  0 1 N N N N N N -0.365 -66.869 3.828 0.741  -0.049 0.655  H10 A1BYC 31 
A1BYC H11 H11 H  0 1 N N N N N N -0.758 -66.149 8.874 -0.828 3.517  1.413  H11 A1BYC 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 
A1BYC O01 C02 DOUB N N 1  
A1BYC C02 N03 SING N N 2  
A1BYC C02 C20 SING N N 3  
A1BYC N03 C04 SING N N 4  
A1BYC C04 O21 DOUB N N 5  
A1BYC C04 C05 SING N N 6  
A1BYC C20 C19 DOUB Y N 7  
A1BYC C20 C05 SING Y N 8  
A1BYC C19 C18 SING Y N 9  
A1BYC C05 C06 DOUB Y N 10 
A1BYC C18 C17 DOUB Y N 11 
A1BYC C06 C17 SING Y N 12 
A1BYC C06 N07 SING N N 13 
A1BYC BR1 C11 SING N N 14 
A1BYC N07 C08 SING N N 15 
A1BYC C10 C11 DOUB Y N 16 
A1BYC C10 C09 SING Y N 17 
A1BYC C08 C09 SING N N 18 
A1BYC C11 C13 SING Y N 19 
A1BYC C09 C15 DOUB Y N 20 
A1BYC C13 C14 DOUB Y N 21 
A1BYC C15 C14 SING Y N 22 
A1BYC C15 O16 SING N N 23 
A1BYC C10 H1  SING N N 24 
A1BYC C08 H2  SING N N 25 
A1BYC C08 H3  SING N N 26 
A1BYC C13 H4  SING N N 27 
A1BYC C14 H5  SING N N 28 
A1BYC C17 H6  SING N N 29 
A1BYC C18 H7  SING N N 30 
A1BYC C19 H8  SING N N 31 
A1BYC N03 H9  SING N N 32 
A1BYC N07 H10 SING N N 33 
A1BYC 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 
A1BYC SMILES           ACDLabs              14.52   "Brc1cc(CNc2cccc3C(=O)NC(=O)c32)c(O)cc1"                                                                            
A1BYC InChI            InChI                1.06    "InChI=1S/C15H11BrN2O3/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)" 
A1BYC InChIKey         InChI                1.06    ICZMDDCYEUQOMT-UHFFFAOYSA-N                                                                                         
A1BYC SMILES_CANONICAL CACTVS               3.385   "Oc1ccc(Br)cc1CNc2cccc3C(=O)NC(=O)c23"                                                                              
A1BYC SMILES           CACTVS               3.385   "Oc1ccc(Br)cc1CNc2cccc3C(=O)NC(=O)c23"                                                                              
A1BYC SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(c(c1)NCc3cc(ccc3O)Br)C(=O)NC2=O"                                                                            
A1BYC SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(c(c1)NCc3cc(ccc3O)Br)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 
A1BYC "SYSTEMATIC NAME" ACDLabs              14.52   "4-{[(5-bromo-2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione" 
A1BYC "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-[(5-bromanyl-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 
A1BYC "Create component" 2025-02-26 RCSB 
A1BYC "Initial release"  2025-06-18 RCSB 
# 
