data_A1EHE
# 
_chem_comp.id                                    A1EHE 
_chem_comp.name                                  quinolin-5-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                     2024-12-10 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        144.173 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EHE 
_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        9KXC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EHE N1 N1 N 0 1 N N N N N N -41.473 17.525 21.344 -1.793 2.070  0.002  N1 A1EHE 1  
A1EHE C4 C1 C 0 1 Y N N N N N -40.420 19.092 25.157 2.300  1.081  -0.005 C4 A1EHE 2  
A1EHE C5 C2 C 0 1 Y N N N N N -39.244 18.583 25.734 2.642  -0.268 0.001  C5 A1EHE 3  
A1EHE C6 C3 C 0 1 Y N N N N N -38.853 17.199 23.962 0.426  -0.916 -0.001 C6 A1EHE 4  
A1EHE C7 C4 C 0 1 Y N N N N N -38.040 16.216 23.352 -0.546 -1.931 0.001  C7 A1EHE 5  
A1EHE C8 C5 C 0 1 Y N N N N N -38.372 15.710 22.132 -1.869 -1.609 -0.002 C8 A1EHE 6  
A1EHE C1 C6 C 0 1 Y N N N N N -40.344 17.103 22.017 -1.367 0.745  0.007  C1 A1EHE 7  
A1EHE C2 C7 C 0 1 Y N N N N N -40.023 17.654 23.298 0.010  0.439  0.005  C2 A1EHE 8  
A1EHE C3 C8 C 0 1 Y N N N N N -40.812 18.630 23.940 0.984  1.451  -0.003 C3 A1EHE 9  
A1EHE C9 C9 C 0 1 Y N N N N N -39.523 16.153 21.461 -2.288 -0.282 -0.008 C9 A1EHE 10 
A1EHE N2 N2 N 0 1 Y N N N N N -38.470 17.668 25.189 1.730  -1.211 0.002  N2 A1EHE 11 
A1EHE H1 H1 H 0 1 N N N N N N -41.949 18.214 21.890 -1.141 2.789  -0.003 H1 A1EHE 12 
A1EHE H2 H2 H 0 1 N N N N N N -41.208 17.922 20.465 -2.741 2.275  0.000  H2 A1EHE 13 
A1EHE H3 H3 H 0 1 N N N N N N -41.004 19.840 25.673 3.074  1.835  -0.006 H3 A1EHE 14 
A1EHE H4 H4 H 0 1 N N N N N N -38.953 18.972 26.698 3.685  -0.546 0.004  H4 A1EHE 15 
A1EHE H5 H5 H 0 1 N N N N N N -37.152 15.865 23.856 -0.243 -2.968 0.006  H5 A1EHE 16 
A1EHE H6 H6 H 0 1 N N N N N N -37.743 14.960 21.676 -2.607 -2.398 -0.001 H6 A1EHE 17 
A1EHE H7 H7 H 0 1 N N N N N N -41.711 19.004 23.474 0.701  2.493  -0.007 H7 A1EHE 18 
A1EHE H8 H8 H 0 1 N N N N N N -39.766 15.740 20.493 -3.343 -0.055 -0.006 H8 A1EHE 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 
A1EHE N1 C1 SING N N 1  
A1EHE C9 C1 DOUB Y N 2  
A1EHE C9 C8 SING Y N 3  
A1EHE C1 C2 SING Y N 4  
A1EHE C8 C7 DOUB Y N 5  
A1EHE C2 C3 DOUB Y N 6  
A1EHE C2 C6 SING Y N 7  
A1EHE C7 C6 SING Y N 8  
A1EHE C3 C4 SING Y N 9  
A1EHE C6 N2 DOUB Y N 10 
A1EHE C4 C5 DOUB Y N 11 
A1EHE N2 C5 SING Y N 12 
A1EHE N1 H1 SING N N 13 
A1EHE N1 H2 SING N N 14 
A1EHE C4 H3 SING N N 15 
A1EHE C5 H4 SING N N 16 
A1EHE C7 H5 SING N N 17 
A1EHE C8 H6 SING N N 18 
A1EHE C3 H7 SING N N 19 
A1EHE C9 H8 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 
A1EHE InChI            InChI                1.06  "InChI=1S/C9H8N2/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H,10H2" 
A1EHE InChIKey         InChI                1.06  XMIAFAKRAAMSGX-UHFFFAOYSA-N                               
A1EHE SMILES_CANONICAL CACTVS               3.385 Nc1cccc2ncccc12                                           
A1EHE SMILES           CACTVS               3.385 Nc1cccc2ncccc12                                           
A1EHE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c2cccnc2c1)N"                                       
A1EHE SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c2cccnc2c1)N"                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1EHE 
_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        quinolin-5-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 
A1EHE "Create component" 2024-12-10 PDBC 
A1EHE "Initial release"  2025-10-08 RCSB 
# 
