data_A1L6U
# 
_chem_comp.id                                    A1L6U 
_chem_comp.name                                  "3-(3-bromophenyl)-~{N}-ethyl-propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H14 Br N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-10 
_chem_comp.pdbx_modified_date                    2025-12-05 
_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                        256.139 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L6U 
_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        9KXT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L6U C1  C1  C  0 1 Y N N N N N 160.040 136.439 151.243 -2.363 -0.298 -0.085 C1  A1L6U 1  
A1L6U C2  C2  C  0 1 Y N N N N N 158.216 135.269 152.312 -0.140 -1.076 0.348  C2  A1L6U 2  
A1L6U C3  C3  C  0 1 Y N N N N N 158.827 135.794 151.169 -1.090 -0.074 0.407  C3  A1L6U 3  
A1L6U C4  C4  C  0 1 Y N N N N N 158.867 135.404 153.530 -0.461 -2.302 -0.203 C4  A1L6U 4  
A1L6U C5  C5  C  0 1 Y N N N N N 160.696 136.586 152.453 -2.685 -1.526 -0.636 C5  A1L6U 5  
A1L6U C6  C6  C  0 1 Y N N N N N 160.096 136.066 153.585 -1.734 -2.527 -0.695 C6  A1L6U 6  
A1L6U BR1 BR1 BR 0 0 N N N N N N 160.833 137.126 149.656 -3.666 1.070  0.003  BR1 A1L6U 7  
A1L6U C7  C7  C  0 1 N N N N N N 156.920 134.617 152.203 1.247  -0.831 0.883  C7  A1L6U 8  
A1L6U C8  C8  C  0 1 N N N N N N 156.440 133.580 152.868 2.135  -0.275 -0.232 C8  A1L6U 9  
A1L6U C9  C9  C  0 1 N N N N N N 155.001 133.291 153.034 3.522  -0.031 0.304  C9  A1L6U 10 
A1L6U N1  N1  N  0 1 N N N N N N 154.140 133.814 152.147 4.480  0.462  -0.506 N1  A1L6U 11 
A1L6U C10 C10 C  0 1 N N N N N N 152.702 133.642 152.146 5.828  0.699  0.015  C10 A1L6U 12 
A1L6U C11 C11 C  0 1 N N N N N N 152.089 134.949 152.518 6.715  1.255  -1.101 C11 A1L6U 13 
A1L6U O1  O1  O  0 1 N N N N N N 154.618 132.558 153.946 3.776  -0.277 1.464  O1  A1L6U 14 
A1L6U H1  H1  H  0 1 N N N N N N 158.338 135.691 150.211 -0.839 0.885  0.837  H1  A1L6U 15 
A1L6U H2  H2  H  0 1 N N N N N N 158.426 135.000 154.430 0.282  -3.084 -0.250 H2  A1L6U 16 
A1L6U H3  H3  H  0 1 N N N N N N 161.648 137.092 152.511 -3.679 -1.702 -1.020 H3  A1L6U 17 
A1L6U H4  H4  H  0 1 N N N N N N 160.591 136.175 154.539 -1.985 -3.485 -1.126 H4  A1L6U 18 
A1L6U H5  H5  H  0 1 N N N N N N 156.195 135.422 152.397 1.199  -0.112 1.702  H5  A1L6U 19 
A1L6U H6  H6  H  0 1 N N N N N N 156.858 134.314 151.147 1.667  -1.769 1.248  H6  A1L6U 20 
A1L6U H7  H7  H  0 1 N N N N N N 156.867 132.691 152.380 2.183  -0.994 -1.050 H7  A1L6U 21 
A1L6U H8  H8  H  0 1 N N N N N N 156.844 133.668 153.887 1.715  0.663  -0.597 H8  A1L6U 22 
A1L6U H9  H9  H  0 1 N N N N N N 154.529 134.376 151.417 4.277  0.658  -1.434 H9  A1L6U 23 
A1L6U H10 H10 H  0 1 N N N N N N 152.361 133.340 151.145 5.780  1.418  0.833  H10 A1L6U 24 
A1L6U H11 H11 H  0 1 N N N N N N 152.416 132.872 152.878 6.248  -0.238 0.379  H11 A1L6U 25 
A1L6U H12 H12 H  0 1 N N N N N N 150.993 134.852 152.526 6.296  2.193  -1.465 H12 A1L6U 26 
A1L6U H13 H13 H  0 1 N N N N N N 152.438 135.246 153.518 7.719  1.432  -0.713 H13 A1L6U 27 
A1L6U H14 H14 H  0 1 N N N N N N 152.383 135.714 151.784 6.764  0.536  -1.919 H14 A1L6U 28 
# 
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 
A1L6U BR1 C1  SING N N 1  
A1L6U C3  C1  DOUB Y N 2  
A1L6U C3  C2  SING Y N 3  
A1L6U C1  C5  SING Y N 4  
A1L6U C10 N1  SING N N 5  
A1L6U C10 C11 SING N N 6  
A1L6U N1  C9  SING N N 7  
A1L6U C7  C2  SING N N 8  
A1L6U C7  C8  SING N N 9  
A1L6U C2  C4  DOUB Y N 10 
A1L6U C5  C6  DOUB Y N 11 
A1L6U C8  C9  SING N N 12 
A1L6U C9  O1  DOUB N N 13 
A1L6U C4  C6  SING Y N 14 
A1L6U C3  H1  SING N N 15 
A1L6U C4  H2  SING N N 16 
A1L6U C5  H3  SING N N 17 
A1L6U C6  H4  SING N N 18 
A1L6U C7  H5  SING N N 19 
A1L6U C7  H6  SING N N 20 
A1L6U C8  H7  SING N N 21 
A1L6U C8  H8  SING N N 22 
A1L6U N1  H9  SING N N 23 
A1L6U C10 H10 SING N N 24 
A1L6U C10 H11 SING N N 25 
A1L6U C11 H12 SING N N 26 
A1L6U C11 H13 SING N N 27 
A1L6U C11 H14 SING N N 28 
# 
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 
A1L6U InChI            InChI                1.06  "InChI=1S/C11H14BrNO/c1-2-13-11(14)7-6-9-4-3-5-10(12)8-9/h3-5,8H,2,6-7H2,1H3,(H,13,14)" 
A1L6U InChIKey         InChI                1.06  UGAKXJNKHSOXDT-UHFFFAOYSA-N                                                             
A1L6U SMILES_CANONICAL CACTVS               3.385 "CCNC(=O)CCc1cccc(Br)c1"                                                                
A1L6U SMILES           CACTVS               3.385 "CCNC(=O)CCc1cccc(Br)c1"                                                                
A1L6U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCNC(=O)CCc1cccc(c1)Br"                                                                
A1L6U SMILES           "OpenEye OEToolkits" 2.0.7 "CCNC(=O)CCc1cccc(c1)Br"                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1L6U 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "3-(3-bromophenyl)-~{N}-ethyl-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 
A1L6U "Create component" 2024-12-10 PDBJ 
A1L6U "Initial release"  2025-12-10 RCSB 
# 
