data_A1BR3
# 
_chem_comp.id                                    A1BR3 
_chem_comp.name                                  "N~3~-[(2-methoxyphenyl)acetyl]-N~3~-methyl-beta-alaninamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H18 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        250.294 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BR3 
_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        7HWP 
_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 
A1BR3 N1  N1  N 0 1 N N N N N N 12.142 14.874 17.196 5.481  -1.480 0.601  N1  A1BR3 1  
A1BR3 C4  C1  C 0 1 Y N N N N N 8.335  11.699 25.818 -3.414 -2.365 -0.198 C4  A1BR3 2  
A1BR3 C5  C2  C 0 1 Y N N N N N 9.157  12.646 25.230 -2.360 -1.754 -0.852 C5  A1BR3 3  
A1BR3 C6  C3  C 0 1 Y N N N N N 10.064 12.285 24.235 -2.107 -0.411 -0.653 C6  A1BR3 4  
A1BR3 C7  C4  C 0 1 N N N N N N 11.091 13.264 23.712 -0.958 0.253  -1.367 C7  A1BR3 5  
A1BR3 C8  C5  C 0 1 N N N N N N 10.691 13.859 22.373 0.254  0.261  -0.470 C8  A1BR3 6  
A1BR3 C10 C6  C 0 1 N N N N N N 11.188 15.428 20.562 2.585  0.816  -0.029 C10 A1BR3 7  
A1BR3 O2  O1  O 0 1 N N N N N N 11.310 16.811 17.995 4.804  0.482  1.386  O2  A1BR3 8  
A1BR3 C12 C7  C 0 1 N N N N N N 11.876 15.724 18.176 4.611  -0.451 0.634  C12 A1BR3 9  
A1BR3 C11 C8  C 0 1 N N N N N N 12.319 15.303 19.554 3.400  -0.458 -0.262 C11 A1BR3 10 
A1BR3 N   N2  N 0 1 N N N N N N 11.502 14.809 21.852 1.407  0.808  -0.901 N   A1BR3 11 
A1BR3 C9  C9  C 0 1 N N N N N N 12.730 15.272 22.496 1.484  1.396  -2.241 C9  A1BR3 12 
A1BR3 O1  O2  O 0 1 N N N N N N 9.641  13.530 21.821 0.190  -0.226 0.639  O1  A1BR3 13 
A1BR3 C1  C10 C 0 1 Y N N N N N 10.091 10.956 23.811 -2.911 0.326  0.204  C1  A1BR3 14 
A1BR3 O   O3  O 0 1 N N N N N N 10.957 10.701 22.779 -2.661 1.646  0.406  O   A1BR3 15 
A1BR3 C   C11 C 0 1 N N N N N N 11.236 9.331  22.452 -3.526 2.340  1.306  C   A1BR3 16 
A1BR3 C3  C12 C 0 1 Y N N N N N 8.407  10.384 25.425 -4.221 -1.631 0.652  C3  A1BR3 17 
A1BR3 C2  C13 C 0 1 Y N N N N N 9.275  10.002 24.410 -3.968 -0.289 0.859  C2  A1BR3 18 
A1BR3 H17 H1  H 0 1 N N N N N N 11.883 15.098 16.256 6.260  -1.475 1.178  H17 A1BR3 19 
A1BR3 H16 H2  H 0 1 N N N N N N 12.601 14.009 17.396 5.325  -2.228 0.003  H16 A1BR3 20 
A1BR3 H5  H3  H 0 1 N N N N N N 7.636  11.994 26.587 -3.610 -3.415 -0.355 H5  A1BR3 21 
A1BR3 H6  H4  H 0 1 N N N N N N 9.094  13.677 25.546 -1.734 -2.329 -1.519 H6  A1BR3 22 
A1BR3 H7  H5  H 0 1 N N N N N N 11.206 14.079 24.441 -0.730 -0.296 -2.280 H7  A1BR3 23 
A1BR3 H8  H6  H 0 1 N N N N N N 12.051 12.740 23.594 -1.230 1.278  -1.618 H8  A1BR3 24 
A1BR3 H13 H7  H 0 1 N N N N N N 10.293 14.941 20.148 2.266  0.857  1.012  H13 A1BR3 25 
A1BR3 H12 H8  H 0 1 N N N N N N 10.981 16.496 20.726 3.200  1.687  -0.256 H12 A1BR3 26 
A1BR3 H14 H9  H 0 1 N N N N N N 13.155 15.943 19.873 2.785  -1.329 -0.036 H14 A1BR3 27 
A1BR3 H15 H10 H 0 1 N N N N N N 12.653 14.255 19.518 3.719  -0.500 -1.304 H15 A1BR3 28 
A1BR3 H10 H11 H 0 1 N N N N N N 13.203 16.044 21.872 1.215  2.451  -2.191 H10 A1BR3 29 
A1BR3 H11 H12 H 0 1 N N N N N N 12.490 15.695 23.483 2.500  1.298  -2.623 H11 A1BR3 30 
A1BR3 H9  H13 H 0 1 N N N N N N 13.421 14.425 22.618 0.795  0.876  -2.906 H9  A1BR3 31 
A1BR3 H1  H14 H 0 1 N N N N N N 11.942 9.291  21.610 -3.217 3.383  1.376  H1  A1BR3 32 
A1BR3 H   H15 H 0 1 N N N N N N 11.678 8.828  23.325 -4.551 2.290  0.937  H   A1BR3 33 
A1BR3 H2  H16 H 0 1 N N N N N N 10.301 8.824  22.171 -3.472 1.878  2.292  H2  A1BR3 34 
A1BR3 H4  H17 H 0 1 N N N N N N 7.786  9.644  25.908 -5.044 -2.110 1.161  H4  A1BR3 35 
A1BR3 H3  H18 H 0 1 N N N N N N 9.316  8.972  24.088 -4.596 0.282  1.527  H3  A1BR3 36 
# 
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 
A1BR3 C   O   SING N N 1  
A1BR3 O   C1  SING N N 2  
A1BR3 C1  C2  DOUB Y N 3  
A1BR3 C2  C3  SING Y N 4  
A1BR3 C3  C4  DOUB Y N 5  
A1BR3 C4  C5  SING Y N 6  
A1BR3 C5  C6  DOUB Y N 7  
A1BR3 C1  C6  SING Y N 8  
A1BR3 C6  C7  SING N N 9  
A1BR3 C7  C8  SING N N 10 
A1BR3 O1  C8  DOUB N N 11 
A1BR3 C8  N   SING N N 12 
A1BR3 C9  N   SING N N 13 
A1BR3 N   C10 SING N N 14 
A1BR3 C10 C11 SING N N 15 
A1BR3 C11 C12 SING N N 16 
A1BR3 N1  C12 SING N N 17 
A1BR3 C12 O2  DOUB N N 18 
A1BR3 N1  H17 SING N N 19 
A1BR3 N1  H16 SING N N 20 
A1BR3 C4  H5  SING N N 21 
A1BR3 C5  H6  SING N N 22 
A1BR3 C7  H7  SING N N 23 
A1BR3 C7  H8  SING N N 24 
A1BR3 C10 H13 SING N N 25 
A1BR3 C10 H12 SING N N 26 
A1BR3 C11 H14 SING N N 27 
A1BR3 C11 H15 SING N N 28 
A1BR3 C9  H10 SING N N 29 
A1BR3 C9  H11 SING N N 30 
A1BR3 C9  H9  SING N N 31 
A1BR3 C   H1  SING N N 32 
A1BR3 C   H   SING N N 33 
A1BR3 C   H2  SING N N 34 
A1BR3 C3  H4  SING N N 35 
A1BR3 C2  H3  SING N N 36 
# 
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 
A1BR3 SMILES           ACDLabs              14.52   "COc1ccccc1CC(=O)N(C)CCC(N)=O"                                                                      
A1BR3 InChI            InChI                1.06    "InChI=1S/C13H18N2O3/c1-15(8-7-12(14)16)13(17)9-10-5-3-4-6-11(10)18-2/h3-6H,7-9H2,1-2H3,(H2,14,16)" 
A1BR3 InChIKey         InChI                1.06    HYRNBUDTYVNBBW-UHFFFAOYSA-N                                                                         
A1BR3 SMILES_CANONICAL CACTVS               3.385   "COc1ccccc1CC(=O)N(C)CCC(N)=O"                                                                      
A1BR3 SMILES           CACTVS               3.385   "COc1ccccc1CC(=O)N(C)CCC(N)=O"                                                                      
A1BR3 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN(CCC(=O)N)C(=O)Cc1ccccc1OC"                                                                      
A1BR3 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN(CCC(=O)N)C(=O)Cc1ccccc1OC"                                                                      
# 
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 
A1BR3 "SYSTEMATIC NAME" ACDLabs              14.52   "N~3~-[(2-methoxyphenyl)acetyl]-N~3~-methyl-beta-alaninamide" 
A1BR3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-[2-(2-methoxyphenyl)ethanoyl-methyl-amino]propanamide"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BR3 "Create component" 2025-01-14 RCSB 
A1BR3 "Initial release"  2025-02-26 RCSB 
# 
