data_A1AW5
# 
_chem_comp.id                                    A1AW5 
_chem_comp.name                                  "6-bromo-1-methyl-3,4-dihydroquinolin-2(1H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H10 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                     2024-07-10 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        240.096 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AW5 
_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        7HA6 
_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 
A1AW5 C1  C1  C  0 1 N N N N N N 7.658 -12.344 -24.097 3.258  2.019  0.296  C1  A1AW5 1  
A1AW5 C2  C2  C  0 1 N N N N N N 7.494 -14.280 -25.539 3.521  -0.356 -0.156 C2  A1AW5 2  
A1AW5 C3  C3  C  0 1 N N N N N N 6.656 -15.253 -26.323 2.969  -1.731 -0.421 C3  A1AW5 3  
A1AW5 C4  C4  C  0 1 N N N N N N 5.300 -15.581 -25.770 1.686  -1.941 0.383  C4  A1AW5 4  
A1AW5 C5  C5  C  0 1 Y N N N N N 4.661 -14.390 -25.115 0.772  -0.758 0.192  C5  A1AW5 5  
A1AW5 C6  C6  C  0 1 Y N N N N N 3.283 -14.338 -24.956 -0.597 -0.935 0.176  C6  A1AW5 6  
A1AW5 C10 C7  C  0 1 Y N N N N N 5.443 -13.379 -24.550 1.310  0.512  0.031  C10 A1AW5 7  
A1AW5 C7  C8  C  0 1 Y N N N N N 2.696 -13.262 -24.329 -1.433 0.154  -0.000 C7  A1AW5 8  
A1AW5 C8  C9  C  0 1 Y N N N N N 3.456 -12.228 -23.820 -0.900 1.420  -0.160 C8  A1AW5 9  
A1AW5 C9  C10 C  0 1 Y N N N N N 4.827 -12.281 -23.943 0.469  1.602  -0.144 C9  A1AW5 10 
A1AW5 N1  N1  N  0 1 N N N N N N 6.852 -13.402 -24.712 2.697  0.688  0.052  N1  A1AW5 11 
A1AW5 O1  O1  O  0 1 N N N N N N 8.700 -14.182 -25.753 4.722  -0.188 -0.123 O1  A1AW5 12 
A1AW5 BR1 BR1 BR 0 0 N N N N N N 0.803 -13.193 -24.176 -3.308 -0.091 -0.023 BR1 A1AW5 13 
A1AW5 H13 H1  H  0 1 N N N N N N 7.016 -11.716 -23.461 4.346  1.965  0.272  H13 A1AW5 14 
A1AW5 H11 H2  H  0 1 N N N N N N 8.451 -12.797 -23.484 2.911  2.707  -0.475 H11 A1AW5 15 
A1AW5 H12 H3  H  0 1 N N N N N N 8.112 -11.725 -24.884 2.934  2.376  1.274  H12 A1AW5 16 
A1AW5 H33 H4  H  0 1 N N N N N N 6.512 -14.832 -27.329 2.751  -1.834 -1.484 H33 A1AW5 17 
A1AW5 H32 H5  H  0 1 N N N N N N 7.221 -16.194 -26.397 3.706  -2.479 -0.130 H32 A1AW5 18 
A1AW5 H42 H6  H  0 1 N N N N N N 4.654 -15.925 -26.592 1.185  -2.846 0.038  H42 A1AW5 19 
A1AW5 H43 H7  H  0 1 N N N N N N 5.404 -16.384 -25.025 1.932  -2.043 1.440  H43 A1AW5 20 
A1AW5 H6  H8  H  0 1 N N N N N N 2.668 -15.145 -25.326 -1.016 -1.922 0.301  H6  A1AW5 21 
A1AW5 H8  H9  H  0 1 N N N N N N 2.982 -11.389 -23.332 -1.555 2.268  -0.298 H8  A1AW5 22 
A1AW5 H9  H10 H  0 1 N N N N N N 5.431 -11.468 -23.568 0.885  2.591  -0.270 H9  A1AW5 23 
# 
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 
A1AW5 C1 N1  SING N N 1  
A1AW5 N1 C2  SING N N 2  
A1AW5 N1 C10 SING N N 3  
A1AW5 C2 O1  DOUB N N 4  
A1AW5 C2 C3  SING N N 5  
A1AW5 C3 C4  SING N N 6  
A1AW5 C4 C5  SING N N 7  
A1AW5 C5 C6  SING Y N 8  
A1AW5 C5 C10 DOUB Y N 9  
A1AW5 C6 C7  DOUB Y N 10 
A1AW5 C7 BR1 SING N N 11 
A1AW5 C7 C8  SING Y N 12 
A1AW5 C8 C9  DOUB Y N 13 
A1AW5 C9 C10 SING Y N 14 
A1AW5 C1 H13 SING N N 15 
A1AW5 C1 H11 SING N N 16 
A1AW5 C1 H12 SING N N 17 
A1AW5 C3 H33 SING N N 18 
A1AW5 C3 H32 SING N N 19 
A1AW5 C4 H42 SING N N 20 
A1AW5 C4 H43 SING N N 21 
A1AW5 C6 H6  SING N N 22 
A1AW5 C8 H8  SING N N 23 
A1AW5 C9 H9  SING N N 24 
# 
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 
A1AW5 SMILES           ACDLabs              12.01 "Brc1ccc2c(CCC(=O)N2C)c1"                                                   
A1AW5 InChI            InChI                1.06  "InChI=1S/C10H10BrNO/c1-12-9-4-3-8(11)6-7(9)2-5-10(12)13/h3-4,6H,2,5H2,1H3" 
A1AW5 InChIKey         InChI                1.06  NJZZUBLIVYKUJM-UHFFFAOYSA-N                                                 
A1AW5 SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)CCc2cc(Br)ccc12"                                                   
A1AW5 SMILES           CACTVS               3.385 "CN1C(=O)CCc2cc(Br)ccc12"                                                   
A1AW5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1c2ccc(cc2CCC1=O)Br"                                                     
A1AW5 SMILES           "OpenEye OEToolkits" 2.0.7 "CN1c2ccc(cc2CCC1=O)Br"                                                     
# 
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 
A1AW5 "SYSTEMATIC NAME" ACDLabs              12.01 "6-bromo-1-methyl-3,4-dihydroquinolin-2(1H)-one" 
A1AW5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 6-bromanyl-1-methyl-3,4-dihydroquinolin-2-one    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AW5 "Create component" 2024-07-10 RCSB 
A1AW5 "Initial release"  2025-03-26 RCSB 
# 
