data_A1AJR
# 
_chem_comp.id                                    A1AJR 
_chem_comp.name                                  1,2,3,4-tetrahydro-1,5-naphthyridine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 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                        134.178 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AJR 
_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        7H1U 
_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 
A1AJR N1 N1  N 0 1 Y N N N N N -10.066 4.860 -16.722 1.250  -1.342 -0.059 N1 A1AJR 1  
A1AJR C4 C1  C 0 1 Y N N N N N -9.802  4.893 -19.101 2.464  0.668  0.048  C4 A1AJR 2  
A1AJR C5 C2  C 0 1 Y N N N N N -10.549 4.689 -17.962 2.406  -0.712 -0.012 C5 A1AJR 3  
A1AJR C6 C3  C 0 1 Y N N N N N -8.793  5.264 -16.594 0.096  -0.695 -0.052 C6 A1AJR 4  
A1AJR C7 C4  C 0 1 N N N N N N -8.281  5.428 -15.189 -1.182 -1.490 -0.115 C7 A1AJR 5  
A1AJR C  C5  C 0 1 N N N N N N -6.762  5.403 -15.108 -2.355 -0.661 0.408  C  A1AJR 6  
A1AJR C2 C6  C 0 1 Y N N N N N -7.956  5.509 -17.698 0.079  0.690  0.009  C2 A1AJR 7  
A1AJR N  N2  N 0 1 N N N N N N -6.651  5.905 -17.542 -1.127 1.397  0.028  N  A1AJR 8  
A1AJR C1 C7  C 0 1 N N N N N N -6.033  6.113 -16.239 -2.369 0.691  -0.316 C1 A1AJR 9  
A1AJR C3 C8  C 0 1 Y N N N N N -8.485  5.305 -18.969 1.282  1.390  0.059  C3 A1AJR 10 
A1AJR H6 H1  H 0 1 N N N N N N -10.234 4.735 -20.078 3.417  1.175  0.085  H6 A1AJR 11 
A1AJR H7 H2  H 0 1 N N N N N N -11.576 4.375 -18.073 3.323  -1.283 -0.018 H7 A1AJR 12 
A1AJR H8 H3  H 0 1 N N N N N N -8.638  6.391 -14.795 -1.377 -1.778 -1.148 H8 A1AJR 13 
A1AJR H9 H4  H 0 1 N N N N N N -8.679  4.609 -14.572 -1.078 -2.387 0.495  H9 A1AJR 14 
A1AJR H  H5  H 0 1 N N N N N N -6.440  4.351 -15.105 -3.289 -1.188 0.215  H  A1AJR 15 
A1AJR H1 H6  H 0 1 N N N N N N -6.465  5.880 -14.162 -2.239 -0.501 1.480  H1 A1AJR 16 
A1AJR H4 H7  H 0 1 N N N N N N -6.568  6.775 -18.028 -1.143 2.338  0.265  H4 A1AJR 17 
A1AJR H2 H8  H 0 1 N N N N N N -6.023  7.192 -16.025 -2.418 0.533  -1.393 H2 A1AJR 18 
A1AJR H3 H9  H 0 1 N N N N N N -5.000  5.738 -16.279 -3.229 1.276  0.011  H3 A1AJR 19 
A1AJR H5 H10 H 0 1 N N N N N N -7.875  5.466 -19.845 1.294  2.468  0.104  H5 A1AJR 20 
# 
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 
A1AJR C  C1 SING N N 1  
A1AJR C1 N  SING N N 2  
A1AJR N  C2 SING N N 3  
A1AJR C2 C3 SING Y N 4  
A1AJR C3 C4 DOUB Y N 5  
A1AJR C4 C5 SING Y N 6  
A1AJR C5 N1 DOUB Y N 7  
A1AJR N1 C6 SING Y N 8  
A1AJR C2 C6 DOUB Y N 9  
A1AJR C6 C7 SING N N 10 
A1AJR C  C7 SING N N 11 
A1AJR C4 H6 SING N N 12 
A1AJR C5 H7 SING N N 13 
A1AJR C7 H8 SING N N 14 
A1AJR C7 H9 SING N N 15 
A1AJR C  H  SING N N 16 
A1AJR C  H1 SING N N 17 
A1AJR N  H4 SING N N 18 
A1AJR C1 H2 SING N N 19 
A1AJR C1 H3 SING N N 20 
A1AJR C3 H5 SING N N 21 
# 
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 
A1AJR SMILES           ACDLabs              12.01 c1ccnc2CCCNc12                                                  
A1AJR InChI            InChI                1.06  "InChI=1S/C8H10N2/c1-3-7-8(9-5-1)4-2-6-10-7/h1,3,5,10H,2,4,6H2" 
A1AJR InChIKey         InChI                1.06  OALXTMWCXNPUKJ-UHFFFAOYSA-N                                     
A1AJR SMILES_CANONICAL CACTVS               3.385 C1CNc2cccnc2C1                                                  
A1AJR SMILES           CACTVS               3.385 C1CNc2cccnc2C1                                                  
A1AJR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(nc1)CCCN2"                                              
A1AJR SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(nc1)CCCN2"                                              
# 
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 
A1AJR "SYSTEMATIC NAME" ACDLabs              12.01 1,2,3,4-tetrahydro-1,5-naphthyridine 
A1AJR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 1,2,3,4-tetrahydro-1,5-naphthyridine 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AJR "Create component" 2024-04-03 RCSB 
A1AJR "Initial release"  2024-05-08 RCSB 
# 
