data_A1BM1
# 
_chem_comp.id                                    A1BM1 
_chem_comp.name                                  N-methylquinolin-2-amine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H10 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-27 
_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                        158.200 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BM1 
_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        7HTP 
_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 
A1BM1 N1  N1  N 0 1 N N N N N N -22.118 -42.593 20.583 2.892  0.800  0.002  N1  A1BM1 1  
A1BM1 C4  C1  C 0 1 Y N N N N N -22.335 -45.665 18.734 0.198  -1.662 -0.005 C4  A1BM1 2  
A1BM1 C5  C2  C 0 1 Y N N N N N -23.451 -46.262 19.376 -0.906 -0.785 -0.002 C5  A1BM1 3  
A1BM1 C6  C3  C 0 1 Y N N N N N -23.929 -47.547 19.030 -2.222 -1.271 0.002  C6  A1BM1 4  
A1BM1 C7  C4  C 0 1 Y N N N N N -24.980 -48.095 19.701 -3.264 -0.394 0.005  C7  A1BM1 5  
A1BM1 C8  C5  C 0 1 Y N N N N N -25.608 -47.387 20.737 -3.041 0.981  0.003  C8  A1BM1 6  
A1BM1 C10 C6  C 0 1 Y N N N N N -24.057 -45.571 20.452 -0.676 0.612  -0.003 C10 A1BM1 7  
A1BM1 C1  C7  C 0 1 N N N N N N -22.398 -41.942 21.851 4.056  -0.090 0.005  C1  A1BM1 8  
A1BM1 C2  C8  C 0 1 Y N N N N N -22.554 -43.822 20.233 1.612  0.268  0.001  C2  A1BM1 9  
A1BM1 C3  C9  C 0 1 Y N N N N N -21.920 -44.439 19.114 1.450  -1.125 -0.003 C3  A1BM1 10 
A1BM1 C9  C10 C 0 1 Y N N N N N -25.157 -46.157 21.116 -1.777 1.486  -0.001 C9  A1BM1 11 
A1BM1 N2  N2  N 0 1 Y N N N N N -23.608 -44.336 20.868 0.577  1.082  -0.008 N2  A1BM1 12 
A1BM1 H4  H1  H 0 1 N N N N N N -22.471 -41.974 19.881 3.018  1.762  0.005  H4  A1BM1 13 
A1BM1 H6  H2  H 0 1 N N N N N N -21.820 -46.191 17.944 0.055  -2.733 -0.004 H6  A1BM1 14 
A1BM1 H7  H3  H 0 1 N N N N N N -23.458 -48.097 18.229 -2.408 -2.335 0.003  H7  A1BM1 15 
A1BM1 H8  H4  H 0 1 N N N N N N -25.332 -49.080 19.434 -4.277 -0.769 0.007  H8  A1BM1 16 
A1BM1 H9  H5  H 0 1 N N N N N N -26.459 -47.821 21.240 -3.883 1.656  0.005  H9  A1BM1 17 
A1BM1 H3  H6  H 0 1 N N N N N N -21.921 -40.951 21.868 4.969  0.506  0.006  H3  A1BM1 18 
A1BM1 H1  H7  H 0 1 N N N N N N -23.485 -41.828 21.972 4.031  -0.717 0.896  H1  A1BM1 19 
A1BM1 H2  H8  H 0 1 N N N N N N -22.000 -42.555 22.673 4.034  -0.720 -0.884 H2  A1BM1 20 
A1BM1 H5  H9  H 0 1 N N N N N N -21.126 -43.936 18.583 2.316  -1.770 0.004  H5  A1BM1 21 
A1BM1 H10 H10 H 0 1 N N N N N N -25.642 -45.630 21.925 -1.620 2.555  -0.003 H10 A1BM1 22 
# 
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 
A1BM1 C1  N1  SING N N 1  
A1BM1 N1  C2  SING N N 2  
A1BM1 C2  C3  DOUB Y N 3  
A1BM1 C3  C4  SING Y N 4  
A1BM1 C4  C5  DOUB Y N 5  
A1BM1 C5  C6  SING Y N 6  
A1BM1 C6  C7  DOUB Y N 7  
A1BM1 C7  C8  SING Y N 8  
A1BM1 C8  C9  DOUB Y N 9  
A1BM1 C9  C10 SING Y N 10 
A1BM1 C10 N2  DOUB Y N 11 
A1BM1 C2  N2  SING Y N 12 
A1BM1 C5  C10 SING Y N 13 
A1BM1 N1  H4  SING N N 14 
A1BM1 C4  H6  SING N N 15 
A1BM1 C6  H7  SING N N 16 
A1BM1 C7  H8  SING N N 17 
A1BM1 C8  H9  SING N N 18 
A1BM1 C1  H3  SING N N 19 
A1BM1 C1  H1  SING N N 20 
A1BM1 C1  H2  SING N N 21 
A1BM1 C3  H5  SING N N 22 
A1BM1 C9  H10 SING N N 23 
# 
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 
A1BM1 SMILES           ACDLabs              14.52   CNc1ccc2ccccc2n1                                                         
A1BM1 InChI            InChI                1.06    "InChI=1S/C10H10N2/c1-11-10-7-6-8-4-2-3-5-9(8)12-10/h2-7H,1H3,(H,11,12)" 
A1BM1 InChIKey         InChI                1.06    POVSMFKXVSNGSU-UHFFFAOYSA-N                                              
A1BM1 SMILES_CANONICAL CACTVS               3.385   CNc1ccc2ccccc2n1                                                         
A1BM1 SMILES           CACTVS               3.385   CNc1ccc2ccccc2n1                                                         
A1BM1 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 CNc1ccc2ccccc2n1                                                         
A1BM1 SMILES           "OpenEye OEToolkits" 3.1.0.0 CNc1ccc2ccccc2n1                                                         
# 
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 
A1BM1 "SYSTEMATIC NAME" ACDLabs              14.52   N-methylquinolin-2-amine      
A1BM1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-methylquinolin-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BM1 "Create component" 2024-12-27 RCSB 
A1BM1 "Initial release"  2025-08-13 RCSB 
# 
