data_A1AJ2
# 
_chem_comp.id                                    A1AJ2 
_chem_comp.name                                  N-methylisoquinolin-1-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                     2024-04-03 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                     A1AJ2 
_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        7H28 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AJ2 N1 N1  N 0 1 Y N N N N N -5.348  6.095 -18.467 -1.676 -1.085 -0.000 N1 A1AJ2 1  
A1AJ2 C4 C1  C 0 1 Y N N N N N -8.079  5.569 -18.781 1.058  -0.836 0.000  C4 A1AJ2 2  
A1AJ2 C5 C2  C 0 1 Y N N N N N -9.462  5.307 -18.922 2.451  -0.683 0.000  C5 A1AJ2 3  
A1AJ2 C6 C3  C 0 1 Y N N N N N -10.261 5.172 -17.827 2.989  0.569  -0.000 C6 A1AJ2 4  
A1AJ2 C7 C4  C 0 1 Y N N N N N -9.732  5.280 -16.552 2.174  1.699  -0.000 C7 A1AJ2 5  
A1AJ2 C8 C5  C 0 1 Y N N N N N -8.403  5.529 -16.370 0.815  1.585  -0.000 C8 A1AJ2 6  
A1AJ2 C  C6  C 0 1 N N N N N N -4.125  5.888 -15.925 -3.467 1.045  0.000  C  A1AJ2 7  
A1AJ2 N  N2  N 0 1 N N N N N N -5.541  6.082 -16.159 -2.014 1.234  0.000  N  A1AJ2 8  
A1AJ2 C1 C7  C 0 1 Y N N N N N -6.115  5.957 -17.375 -1.173 0.135  -0.000 C1 A1AJ2 9  
A1AJ2 C9 C8  C 0 1 Y N N N N N -7.529  5.687 -17.475 0.228  0.314  0.000  C9 A1AJ2 10 
A1AJ2 C3 C9  C 0 1 Y N N N N N -7.221  5.720 -19.892 0.442  -2.103 0.000  C3 A1AJ2 11 
A1AJ2 C2 C10 C 0 1 Y N N N N N -5.905  5.977 -19.683 -0.917 -2.172 -0.000 C2 A1AJ2 12 
A1AJ2 H6 H1  H 0 1 N N N N N N -9.889  5.213 -19.909 3.093  -1.551 0.001  H6 A1AJ2 13 
A1AJ2 H7 H2  H 0 1 N N N N N N -11.316 4.979 -17.954 4.062  0.688  0.000  H7 A1AJ2 14 
A1AJ2 H8 H3  H 0 1 N N N N N N -10.377 5.166 -15.694 2.626  2.680  -0.000 H8 A1AJ2 15 
A1AJ2 H9 H4  H 0 1 N N N N N N -8.010  5.607 -15.367 0.196  2.470  -0.000 H9 A1AJ2 16 
A1AJ2 H  H5  H 0 1 N N N N N N -3.904  6.045 -14.859 -3.761 0.488  -0.890 H  A1AJ2 17 
A1AJ2 H2 H6  H 0 1 N N N N N N -3.843  4.864 -16.211 -3.761 0.488  0.890  H2 A1AJ2 18 
A1AJ2 H1 H7  H 0 1 N N N N N N -3.552  6.608 -16.528 -3.960 2.017  0.000  H1 A1AJ2 19 
A1AJ2 H3 H8  H 0 1 N N N N N N -6.009  5.427 -15.566 -1.642 2.130  0.000  H3 A1AJ2 20 
A1AJ2 H5 H9  H 0 1 N N N N N N -7.608  5.632 -20.897 1.038  -3.004 -0.000 H5 A1AJ2 21 
A1AJ2 H4 H10 H 0 1 N N N N N N -5.267  6.094 -20.547 -1.391 -3.143 -0.000 H4 A1AJ2 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 
A1AJ2 N  C  SING N N 1  
A1AJ2 C1 N  SING N N 2  
A1AJ2 C1 N1 DOUB Y N 3  
A1AJ2 N1 C2 SING Y N 4  
A1AJ2 C2 C3 DOUB Y N 5  
A1AJ2 C3 C4 SING Y N 6  
A1AJ2 C4 C5 DOUB Y N 7  
A1AJ2 C5 C6 SING Y N 8  
A1AJ2 C6 C7 DOUB Y N 9  
A1AJ2 C7 C8 SING Y N 10 
A1AJ2 C8 C9 DOUB Y N 11 
A1AJ2 C9 C1 SING Y N 12 
A1AJ2 C4 C9 SING Y N 13 
A1AJ2 C5 H6 SING N N 14 
A1AJ2 C6 H7 SING N N 15 
A1AJ2 C7 H8 SING N N 16 
A1AJ2 C8 H9 SING N N 17 
A1AJ2 C  H  SING N N 18 
A1AJ2 C  H2 SING N N 19 
A1AJ2 C  H1 SING N N 20 
A1AJ2 N  H3 SING N N 21 
A1AJ2 C3 H5 SING N N 22 
A1AJ2 C2 H4 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 
A1AJ2 SMILES           ACDLabs              12.01 CNc1nccc2ccccc21                                                         
A1AJ2 InChI            InChI                1.06  "InChI=1S/C10H10N2/c1-11-10-9-5-3-2-4-8(9)6-7-12-10/h2-7H,1H3,(H,11,12)" 
A1AJ2 InChIKey         InChI                1.06  BILUZSWZYDFPMN-UHFFFAOYSA-N                                              
A1AJ2 SMILES_CANONICAL CACTVS               3.385 CNc1nccc2ccccc12                                                         
A1AJ2 SMILES           CACTVS               3.385 CNc1nccc2ccccc12                                                         
A1AJ2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CNc1c2ccccc2ccn1                                                         
A1AJ2 SMILES           "OpenEye OEToolkits" 2.0.7 CNc1c2ccccc2ccn1                                                         
# 
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 
A1AJ2 "SYSTEMATIC NAME" ACDLabs              12.01 N-methylisoquinolin-1-amine      
A1AJ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-methylisoquinolin-1-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 
A1AJ2 "Create component" 2024-04-03 RCSB 
A1AJ2 "Initial release"  2024-05-08 RCSB 
# 
