data_A1IQR
# 
_chem_comp.id                                    A1IQR 
_chem_comp.name                                  3,4-dihydroisoquinolin-1-amine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-02 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        146.189 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IQR 
_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        9GWA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IQR C2  C1  C 0 1 N N N N N N 6.677  17.856 37.077 -1.362 0.794  -0.036 C2  A1IQR 1  
A1IQR C7  C2  C 0 1 Y N N N N N 10.071 17.902 35.523 1.781  -1.239 -0.142 C7  A1IQR 2  
A1IQR C8  C3  C 0 1 Y N N N N N 9.763  18.244 34.221 2.748  -0.263 0.033  C8  A1IQR 3  
A1IQR C9  C4  C 0 1 Y N N N N N 8.454  18.459 33.833 2.385  1.063  0.187  C9  A1IQR 4  
A1IQR C10 C5  C 0 1 Y N N N N N 7.441  18.330 34.762 1.052  1.426  0.168  C10 A1IQR 5  
A1IQR C11 C6  C 0 1 Y N N N N N 7.747  17.987 36.069 0.078  0.450  -0.008 C11 A1IQR 6  
A1IQR N1  N1  N 0 1 N N N N N N 5.448  18.357 36.721 -1.760 2.090  -0.279 N1  A1IQR 7  
A1IQR N3  N2  N 0 1 N N N N N N 6.887  17.379 38.269 -2.248 -0.137 0.164  N3  A1IQR 8  
A1IQR C4  C7  C 0 1 N N N N N N 8.209  16.821 38.578 -1.869 -1.518 0.445  C4  A1IQR 9  
A1IQR C5  C8  C 0 1 N N N N N N 9.382  17.427 37.848 -0.628 -1.923 -0.348 C5  A1IQR 10 
A1IQR C6  C9  C 0 1 Y N N N N N 9.054  17.769 36.450 0.450  -0.888 -0.162 C6  A1IQR 11 
A1IQR H1  H1  H 0 1 N N N N N N 11.098 17.740 35.815 2.070  -2.272 -0.262 H1  A1IQR 12 
A1IQR H2  H2  H 0 1 N N N N N N 10.557 18.345 33.495 3.792  -0.539 0.049  H2  A1IQR 13 
A1IQR H3  H3  H 0 1 N N N N N N 8.226  18.726 32.812 3.147  1.817  0.323  H3  A1IQR 14 
A1IQR H4  H4  H 0 1 N N N N N N 6.414  18.496 34.471 0.769  2.461  0.289  H4  A1IQR 15 
A1IQR H5  H5  H 0 1 N N N N N N 4.698  18.359 37.382 -2.704 2.311  -0.301 H5  A1IQR 16 
A1IQR H6  H6  H 0 1 N N N N N N 5.304  18.720 35.800 -1.097 2.782  -0.427 H6  A1IQR 17 
A1IQR H7  H7  H 0 1 N N N N N N 8.184  15.748 38.337 -1.662 -1.622 1.510  H7  A1IQR 18 
A1IQR H8  H8  H 0 1 N N N N N N 8.383  16.951 39.656 -2.695 -2.177 0.176  H8  A1IQR 19 
A1IQR H9  H9  H 0 1 N N N N N N 10.212 16.705 37.850 -0.269 -2.889 0.007  H9  A1IQR 20 
A1IQR H10 H10 H 0 1 N N N N N N 9.691  18.343 38.373 -0.881 -1.997 -1.406 H10 A1IQR 21 
# 
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 
A1IQR C9  C8  DOUB Y N 1  
A1IQR C9  C10 SING Y N 2  
A1IQR C8  C7  SING Y N 3  
A1IQR C10 C11 DOUB Y N 4  
A1IQR C7  C6  DOUB Y N 5  
A1IQR C11 C6  SING Y N 6  
A1IQR C11 C2  SING N N 7  
A1IQR C6  C5  SING N N 8  
A1IQR N1  C2  SING N N 9  
A1IQR C2  N3  DOUB N N 10 
A1IQR C5  C4  SING N N 11 
A1IQR N3  C4  SING N N 12 
A1IQR C7  H1  SING N N 13 
A1IQR C8  H2  SING N N 14 
A1IQR C9  H3  SING N N 15 
A1IQR C10 H4  SING N N 16 
A1IQR N1  H5  SING N N 17 
A1IQR N1  H6  SING N N 18 
A1IQR C4  H7  SING N N 19 
A1IQR C4  H8  SING N N 20 
A1IQR C5  H9  SING N N 21 
A1IQR C5  H10 SING N N 22 
# 
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 
A1IQR InChI            InChI                1.06  "InChI=1S/C9H10N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-4H,5-6H2,(H2,10,11)" 
A1IQR InChIKey         InChI                1.06  KFCJKQZKHMRYQF-UHFFFAOYSA-N                                            
A1IQR SMILES_CANONICAL CACTVS               3.385 NC1=NCCc2ccccc12                                                       
A1IQR SMILES           CACTVS               3.385 NC1=NCCc2ccccc12                                                       
A1IQR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)CCN=C2N"                                                   
A1IQR SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)CCN=C2N"                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1IQR 
_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        3,4-dihydroisoquinolin-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 
A1IQR "Create component" 2024-10-02 PDBE 
A1IQR "Initial release"  2025-05-14 RCSB 
# 
