data_A1BMT
# 
_chem_comp.id                                    A1BMT 
_chem_comp.name                                  "1-[(2S)-2-methyl-3,4-dihydroquinolin-1(2H)-yl]ethan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H15 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-23 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        189.254 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BMT 
_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        7HT0 
_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 
A1BMT N1  N1  N 0 1 N N N N N N -32.670 -34.844 13.434 -0.820 -0.127 0.149  N1  A1BMT 1  
A1BMT C4  C1  C 0 1 N N N N N N -34.287 -33.526 11.613 0.684  2.335  -0.056 C4  A1BMT 2  
A1BMT C5  C2  C 0 1 Y N N N N N -34.127 -32.941 12.978 1.335  0.976  0.013  C5  A1BMT 3  
A1BMT C6  C3  C 0 1 Y N N N N N -34.864 -31.845 13.413 2.716  0.892  -0.026 C6  A1BMT 4  
A1BMT C7  C4  C 0 1 Y N N N N N -34.823 -31.439 14.729 3.342  -0.338 0.038  C7  A1BMT 5  
A1BMT C8  C5  C 0 1 Y N N N N N -34.040 -32.136 15.629 2.589  -1.495 0.143  C8  A1BMT 6  
A1BMT C10 C6  C 0 1 Y N N N N N -33.410 -33.702 13.913 0.581  -0.182 0.115  C10 A1BMT 7  
A1BMT C1  C7  C 0 1 N N N N N N -32.379 -35.953 11.221 -2.953 1.078  -0.002 C1  A1BMT 8  
A1BMT C11 C8  C 0 1 N N N N N N -31.398 -35.144 13.929 -1.554 -1.244 -0.021 C11 A1BMT 9  
A1BMT C12 C9  C 0 1 N N N N N N -30.851 -36.534 13.838 -0.944 -2.454 -0.681 C12 A1BMT 10 
A1BMT C2  C10 C 0 1 N N R N N N -33.333 -35.682 12.369 -1.474 1.169  0.380  C2  A1BMT 11 
A1BMT C3  C11 C 0 1 N N N N N N -34.577 -34.992 11.810 -0.773 2.211  -0.502 C3  A1BMT 12 
A1BMT C9  C12 C 0 1 Y N N N N N -33.347 -33.264 15.235 1.211  -1.419 0.181  C9  A1BMT 13 
A1BMT O1  O1  O 0 1 N N N N N N -30.733 -34.278 14.481 -2.706 -1.276 0.358  O1  A1BMT 14 
A1BMT H8  H1  H 0 1 N N N N N N -33.362 -33.396 11.032 0.717  2.800  0.929  H8  A1BMT 15 
A1BMT H7  H2  H 0 1 N N N N N N -35.122 -33.040 11.086 1.227  2.958  -0.767 H7  A1BMT 16 
A1BMT H9  H3  H 0 1 N N N N N N -35.478 -31.304 12.708 3.307  1.793  -0.106 H9  A1BMT 17 
A1BMT H10 H4  H 0 1 N N N N N N -35.397 -30.584 15.054 4.420  -0.396 0.007  H10 A1BMT 18 
A1BMT H11 H5  H 0 1 N N N N N N -33.969 -31.795 16.651 3.079  -2.457 0.194  H11 A1BMT 19 
A1BMT H3  H6  H 0 1 N N N N N N -31.476 -36.450 11.604 -3.046 0.617  -0.985 H3  A1BMT 20 
A1BMT H2  H7  H 0 1 N N N N N N -32.870 -36.603 10.482 -3.481 0.473  0.735  H2  A1BMT 21 
A1BMT H1  H8  H 0 1 N N N N N N -32.100 -35.002 10.744 -3.383 2.079  -0.027 H1  A1BMT 22 
A1BMT H15 H9  H 0 1 N N N N N N -29.861 -36.571 14.316 0.046  -2.200 -1.061 H15 A1BMT 23 
A1BMT H14 H10 H 0 1 N N N N N N -31.532 -37.230 14.350 -0.857 -3.260 0.047  H14 A1BMT 24 
A1BMT H13 H11 H 0 1 N N N N N N -30.759 -36.823 12.781 -1.579 -2.776 -1.506 H13 A1BMT 25 
A1BMT H4  H12 H 0 1 N N N N N N -33.635 -36.643 12.811 -1.380 1.448  1.429  H4  A1BMT 26 
A1BMT H6  H13 H 0 1 N N N N N N -34.847 -35.446 10.845 -1.271 3.174  -0.395 H6  A1BMT 27 
A1BMT H5  H14 H 0 1 N N N N N N -35.412 -35.110 12.517 -0.810 1.892  -1.544 H5  A1BMT 28 
A1BMT H12 H15 H 0 1 N N N N N N -32.754 -33.809 15.954 0.623  -2.321 0.262  H12 A1BMT 29 
# 
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 
A1BMT C1  C2  SING N N 1  
A1BMT C2  C3  SING N N 2  
A1BMT C3  C4  SING N N 3  
A1BMT C4  C5  SING N N 4  
A1BMT C5  C6  DOUB Y N 5  
A1BMT C6  C7  SING Y N 6  
A1BMT C7  C8  DOUB Y N 7  
A1BMT C8  C9  SING Y N 8  
A1BMT C9  C10 DOUB Y N 9  
A1BMT C10 N1  SING N N 10 
A1BMT N1  C11 SING N N 11 
A1BMT C11 O1  DOUB N N 12 
A1BMT C11 C12 SING N N 13 
A1BMT C2  N1  SING N N 14 
A1BMT C5  C10 SING Y N 15 
A1BMT C4  H8  SING N N 16 
A1BMT C4  H7  SING N N 17 
A1BMT C6  H9  SING N N 18 
A1BMT C7  H10 SING N N 19 
A1BMT C8  H11 SING N N 20 
A1BMT C1  H3  SING N N 21 
A1BMT C1  H2  SING N N 22 
A1BMT C1  H1  SING N N 23 
A1BMT C12 H15 SING N N 24 
A1BMT C12 H14 SING N N 25 
A1BMT C12 H13 SING N N 26 
A1BMT C2  H4  SING N N 27 
A1BMT C3  H6  SING N N 28 
A1BMT C3  H5  SING N N 29 
A1BMT C9  H12 SING N N 30 
# 
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 
A1BMT SMILES           ACDLabs              14.52   "CC(=O)N1c2ccccc2CCC1C"                                                        
A1BMT InChI            InChI                1.06    "InChI=1S/C12H15NO/c1-9-7-8-11-5-3-4-6-12(11)13(9)10(2)14/h3-6,9H,7-8H2,1-2H3" 
A1BMT InChIKey         InChI                1.06    IJTWYLGCGAIGAQ-UHFFFAOYSA-N                                                    
A1BMT SMILES_CANONICAL CACTVS               3.385   "C[C@@H]1CCc2ccccc2N1C(C)=O"                                                   
A1BMT SMILES           CACTVS               3.385   "C[CH]1CCc2ccccc2N1C(C)=O"                                                     
A1BMT SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H]1CCc2ccccc2N1C(=O)C"                                                   
A1BMT SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1CCc2ccccc2N1C(=O)C"                                                        
# 
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 
A1BMT "SYSTEMATIC NAME" ACDLabs              14.52   "1-[(2S)-2-methyl-3,4-dihydroquinolin-1(2H)-yl]ethan-1-one"    
A1BMT "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[(2~{R})-2-methyl-3,4-dihydro-2~{H}-quinolin-1-yl]ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BMT "Create component" 2024-12-23 RCSB 
A1BMT "Initial release"  2025-08-13 RCSB 
# 
