data_A1BXN
# 
_chem_comp.id                                    A1BXN 
_chem_comp.name                                  isoquinolin-4-amine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H8 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-20 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        144.173 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BXN 
_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        7I1V 
_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 
A1BXN N1 N1 N 0 1 N N N N N N -5.801  5.000 -20.233 1.804  2.060  0.001  N1 A1BXN 1  
A1BXN C4 C1 C 0 1 Y N N N N N -7.040  4.905 -16.739 -0.419 -0.918 -0.002 C4 A1BXN 2  
A1BXN C5 C2 C 0 1 Y N N N N N -8.200  4.574 -16.002 -1.786 -1.238 -0.002 C5 A1BXN 3  
A1BXN C6 C3 C 0 1 Y N N N N N -9.316  4.120 -16.643 -2.710 -0.237 0.000  C6 A1BXN 4  
A1BXN C7 C4 C 0 1 Y N N N N N -9.341  3.989 -18.040 -2.320 1.101  0.001  C7 A1BXN 5  
A1BXN C8 C5 C 0 1 Y N N N N N -8.235  4.303 -18.782 -1.002 1.448  0.001  C8 A1BXN 6  
A1BXN C1 C6 C 0 1 Y N N N N N -5.858  5.110 -18.866 1.357  0.740  -0.001 C1 A1BXN 7  
A1BXN C2 C7 C 0 1 Y N N N N N -4.737  5.547 -18.159 2.252  -0.309 -0.002 C2 A1BXN 8  
A1BXN N2 N2 N 0 1 Y N N N N N -4.734  5.679 -16.823 1.844  -1.570 0.002  N2 A1BXN 9  
A1BXN C3 C8 C 0 1 Y N N N N N -5.829  5.370 -16.149 0.577  -1.908 0.002  C3 A1BXN 10 
A1BXN C9 C9 C 0 1 Y N N N N N -7.055  4.772 -18.153 -0.025 0.445  -0.001 C9 A1BXN 11 
A1BXN H1 H1 H 0 1 N N N N N N -6.682  4.676 -20.579 2.755  2.250  0.001  H1 A1BXN 12 
A1BXN H2 H2 H 0 1 N N N N N N -5.595  5.894 -20.631 1.164  2.789  -0.002 H2 A1BXN 13 
A1BXN H5 H3 H 0 1 N N N N N N -8.203  4.681 -14.927 -2.103 -2.270 -0.003 H5 A1BXN 14 
A1BXN H6 H4 H 0 1 N N N N N N -10.192 3.858 -16.068 -3.761 -0.484 0.001  H6 A1BXN 15 
A1BXN H7 H5 H 0 1 N N N N N N -10.237 3.639 -18.531 -3.074 1.874  0.002  H7 A1BXN 16 
A1BXN H8 H6 H 0 1 N N N N N N -8.262  4.192 -19.856 -0.714 2.489  0.001  H8 A1BXN 17 
A1BXN H3 H7 H 0 1 N N N N N N -3.838  5.788 -18.707 3.311  -0.097 -0.002 H3 A1BXN 18 
A1BXN H4 H8 H 0 1 N N N N N N -5.804  5.478 -15.075 0.298  -2.952 0.006  H4 A1BXN 19 
# 
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 
A1BXN N1 C1 SING N N 1  
A1BXN C1 C2 DOUB Y N 2  
A1BXN C2 N2 SING Y N 3  
A1BXN N2 C3 DOUB Y N 4  
A1BXN C3 C4 SING Y N 5  
A1BXN C4 C5 DOUB Y N 6  
A1BXN C5 C6 SING Y N 7  
A1BXN C6 C7 DOUB Y N 8  
A1BXN C7 C8 SING Y N 9  
A1BXN C8 C9 DOUB Y N 10 
A1BXN C1 C9 SING Y N 11 
A1BXN C4 C9 SING Y N 12 
A1BXN N1 H1 SING N N 13 
A1BXN N1 H2 SING N N 14 
A1BXN C5 H5 SING N N 15 
A1BXN C6 H6 SING N N 16 
A1BXN C7 H7 SING N N 17 
A1BXN C8 H8 SING N N 18 
A1BXN C2 H3 SING N N 19 
A1BXN C3 H4 SING N N 20 
# 
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 
A1BXN SMILES           ACDLabs              14.52   Nc1cncc2ccccc21                                           
A1BXN InChI            InChI                1.06    "InChI=1S/C9H8N2/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H,10H2" 
A1BXN InChIKey         InChI                1.06    ISIUXVGHQFJYHM-UHFFFAOYSA-N                               
A1BXN SMILES_CANONICAL CACTVS               3.385   Nc1cncc2ccccc12                                           
A1BXN SMILES           CACTVS               3.385   Nc1cncc2ccccc12                                           
A1BXN SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)cncc2N"                                       
A1BXN SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)cncc2N"                                       
# 
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 
A1BXN "SYSTEMATIC NAME" ACDLabs              14.52   isoquinolin-4-amine 
A1BXN "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 isoquinolin-4-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 
A1BXN "Create component" 2025-02-20 RCSB 
A1BXN "Initial release"  2025-03-05 RCSB 
# 
