data_A1IJQ
# 
_chem_comp.id                                    A1IJQ 
_chem_comp.name                                  "8-azanylquinoline-2-carboxylic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H8 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-01 
_chem_comp.pdbx_modified_date                    2025-08-01 
_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                        188.183 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IJQ 
_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        9GAM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1IJQ N   N1  N 0 1 N N N Y Y N 26.987 -3.413 26.354 -1.545 2.543  0.004  N   A1IJQ 1  
A1IJQ C2  C1  C 0 1 Y N N N Y N 25.972 -2.549 26.008 -1.834 1.182  0.002  C2  A1IJQ 2  
A1IJQ C3  C2  C 0 1 Y N N N N N 25.622 -1.480 26.789 -3.142 0.749  -0.006 C3  A1IJQ 3  
A1IJQ C4  C3  C 0 1 Y N N N N N 24.657 -0.575 26.373 -3.445 -0.609 -0.008 C4  A1IJQ 4  
A1IJQ C5  C4  C 0 1 Y N N N N N 24.032 -0.747 25.168 -2.458 -1.549 -0.003 C5  A1IJQ 5  
A1IJQ C6  C5  C 0 1 Y N N N N N 24.363 -1.835 24.333 -1.112 -1.152 0.005  C6  A1IJQ 6  
A1IJQ C7  C6  C 0 1 Y N N N Y N 25.334 -2.767 24.764 -0.786 0.229  0.002  C7  A1IJQ 7  
A1IJQ C8  C7  C 0 1 Y N N N N N 23.764 -2.083 23.080 -0.072 -2.101 0.005  C8  A1IJQ 8  
A1IJQ C9  C8  C 0 1 Y N N N N N 24.119 -3.171 22.349 1.215  -1.649 0.002  C9  A1IJQ 9  
A1IJQ CA  CA  C 0 1 Y N N N Y N 25.076 -4.057 22.860 1.470  -0.268 -0.000 C10 A1IJQ 10 
A1IJQ C   C10 C 0 1 N N N N Y Y 25.440 -5.299 22.135 2.871  0.209  -0.003 C   A1IJQ 11 
A1IJQ O   O1  O 0 1 N N N N Y Y 25.197 -5.499 20.965 3.785  -0.590 -0.003 O   A1IJQ 12 
A1IJQ N11 N2  N 0 1 Y N N N Y N 25.674 -3.876 24.037 0.487  0.613  0.009  N11 A1IJQ 13 
A1IJQ OXT OXT O 0 1 N Y N N Y Y 26.100 -6.219 22.923 3.132  1.531  -0.006 O1  A1IJQ 14 
A1IJQ H   H   H 0 1 N Y N Y Y N 27.354 -3.156 27.248 -2.266 3.192  0.000  H1  A1IJQ 15 
A1IJQ H2  H2  H 0 1 N N N Y Y N 26.630 -4.346 26.396 -0.622 2.843  0.014  H2  A1IJQ 16 
A1IJQ H3  H3  H 0 1 N N N N N N 26.105 -1.339 27.745 -3.943 1.474  -0.010 H3  A1IJQ 17 
A1IJQ H4  H4  H 0 1 N N N N N N 24.399 0.266  27.000 -4.478 -0.923 -0.014 H4  A1IJQ 18 
A1IJQ H5  H5  H 0 1 N N N N N N 23.277 -0.042 24.853 -2.712 -2.599 -0.004 H5  A1IJQ 19 
A1IJQ H6  H6  H 0 1 N N N N N N 23.017 -1.402 22.699 -0.287 -3.159 0.008  H6  A1IJQ 20 
A1IJQ H7  H7  H 0 1 N N N N N N 23.668 -3.351 21.384 2.036  -2.351 -0.005 H7  A1IJQ 21 
A1IJQ HXT HXT H 0 1 N Y N N Y Y 26.312 -6.986 22.405 4.062  1.795  -0.007 H8  A1IJQ 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 
A1IJQ O   C   DOUB N N 1  
A1IJQ C   CA  SING N N 2  
A1IJQ C9  CA  DOUB Y N 3  
A1IJQ C9  C8  SING Y N 4  
A1IJQ CA  N11 SING Y N 5  
A1IJQ C8  C6  DOUB Y N 6  
A1IJQ N11 C7  DOUB Y N 7  
A1IJQ C6  C7  SING Y N 8  
A1IJQ C6  C5  SING Y N 9  
A1IJQ C7  C2  SING Y N 10 
A1IJQ C5  C4  DOUB Y N 11 
A1IJQ C2  N   SING N N 12 
A1IJQ C2  C3  DOUB Y N 13 
A1IJQ C4  C3  SING Y N 14 
A1IJQ C   OXT SING N N 15 
A1IJQ N   H   SING N N 16 
A1IJQ N   H2  SING N N 17 
A1IJQ C3  H3  SING N N 18 
A1IJQ C4  H4  SING N N 19 
A1IJQ C5  H5  SING N N 20 
A1IJQ C8  H6  SING N N 21 
A1IJQ C9  H7  SING N N 22 
A1IJQ OXT HXT 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 
A1IJQ InChI            InChI                1.06  "InChI=1S/C10H8N2O2/c11-7-3-1-2-6-4-5-8(10(13)14)12-9(6)7/h1-5H,11H2,(H,13,14)" 
A1IJQ InChIKey         InChI                1.06  YHYCPHGLRYTKCI-UHFFFAOYSA-N                                                     
A1IJQ SMILES_CANONICAL CACTVS               3.385 "Nc1cccc2ccc(nc12)C(O)=O"                                                       
A1IJQ SMILES           CACTVS               3.385 "Nc1cccc2ccc(nc12)C(O)=O"                                                       
A1IJQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2ccc(nc2c(c1)N)C(=O)O"                                                     
A1IJQ SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2ccc(nc2c(c1)N)C(=O)O"                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IJQ 
_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        "8-azanylquinoline-2-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IJQ "Create component"    2024-08-01 PDBE 
A1IJQ "Modify linking type" 2024-08-06 PDBE 
A1IJQ "Modify backbone"     2024-08-06 PDBE 
A1IJQ "Modify PCM"          2024-09-27 PDBE 
A1IJQ "Initial release"     2025-08-06 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IJQ 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain and backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
