data_A1JNJ
# 
_chem_comp.id                                    A1JNJ 
_chem_comp.name                                  "6-(1~{H}-pyrazol-4-yl)pyridine-3-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H7 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-19 
_chem_comp.pdbx_modified_date                    2025-12-26 
_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                        189.171 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JNJ 
_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        9SDI 
_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 
A1JNJ C2  C1 C 0 1 N N N N N N -1.266 -7.804 23.287 -3.491 -0.027 -0.002 C2  A1JNJ 1  
A1JNJ C7  C2 C 0 1 Y N N N N N -1.008 -5.177 19.972 0.706  -0.024 0.001  C7  A1JNJ 2  
A1JNJ C9  C3 C 0 1 Y N N N N N -0.249 -7.022 21.115 -1.287 1.139  0.010  C9  A1JNJ 3  
A1JNJ C10 C4 C 0 1 Y N N N N N -0.872 -4.271 18.791 2.187  0.006  -0.002 C10 A1JNJ 4  
A1JNJ C11 C5 C 0 1 Y N N N N N 0.168  -4.175 17.890 2.974  1.124  0.001  C11 A1JNJ 5  
A1JNJ C14 C6 C 0 1 Y N N N N N -1.810 -3.323 18.334 3.044  -1.114 -0.003 C14 A1JNJ 6  
A1JNJ C4  C7 C 0 1 Y N N N N N -1.195 -6.856 22.121 -2.016 -0.052 0.007  C4  A1JNJ 7  
A1JNJ C5  C8 C 0 1 Y N N N N N -2.065 -5.790 22.011 -1.327 -1.274 0.011  C5  A1JNJ 8  
A1JNJ C6  C9 C 0 1 Y N N N N N -1.982 -4.934 20.933 0.043  -1.251 0.002  C6  A1JNJ 9  
A1JNJ N12 N1 N 0 1 Y N N N N N -0.154 -3.238 16.990 4.257  0.719  -0.004 N12 A1JNJ 10 
A1JNJ N13 N2 N 0 1 Y N N N N N -1.369 -2.698 17.243 4.276  -0.680 -0.006 N13 A1JNJ 11 
A1JNJ N8  N3 N 0 1 Y N N N N N -0.145 -6.204 20.056 0.028  1.119  0.007  N8  A1JNJ 12 
A1JNJ O1  O1 O 0 1 N N N N N N -0.489 -8.787 23.268 -4.144 1.152  -0.011 O1  A1JNJ 13 
A1JNJ O3  O2 O 0 1 N N N N N N -2.096 -7.554 24.198 -4.117 -1.068 -0.005 O3  A1JNJ 14 
A1JNJ H9  H1 H 0 1 N N N N N N 0.438  -7.852 21.190 -1.808 2.086  0.007  H9  A1JNJ 15 
A1JNJ H11 H2 H 0 1 N N N N N N 1.080  -4.753 17.908 2.627  2.147  0.006  H11 A1JNJ 16 
A1JNJ H14 H3 H 0 1 N N N N N N -2.762 -3.129 18.806 2.736  -2.149 -0.001 H14 A1JNJ 17 
A1JNJ H5  H4 H 0 1 N N N N N N -2.813 -5.626 22.772 -1.863 -2.211 0.008  H5  A1JNJ 18 
A1JNJ H6  H5 H 0 1 N N N N N N -2.657 -4.096 20.838 0.603  -2.174 -0.004 H6  A1JNJ 19 
A1JNJ H12 H6 H 0 1 N N N N N N 0.431  -2.970 16.225 5.036  1.298  -0.003 H12 A1JNJ 20 
A1JNJ H1  H7 H 0 1 N N N N N N -0.624 -9.313 24.047 -5.111 1.118  -0.020 H1  A1JNJ 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 
A1JNJ O1  C2  SING N N 1  
A1JNJ C2  O3  DOUB N N 2  
A1JNJ C2  C4  SING N N 3  
A1JNJ C4  C5  DOUB Y N 4  
A1JNJ C5  C6  SING Y N 5  
A1JNJ C6  C7  DOUB Y N 6  
A1JNJ C7  N8  SING Y N 7  
A1JNJ N8  C9  DOUB Y N 8  
A1JNJ C7  C10 SING N N 9  
A1JNJ C10 C11 DOUB Y N 10 
A1JNJ C11 N12 SING Y N 11 
A1JNJ N12 N13 SING Y N 12 
A1JNJ N13 C14 DOUB Y N 13 
A1JNJ C9  C4  SING Y N 14 
A1JNJ C14 C10 SING Y N 15 
A1JNJ C9  H9  SING N N 16 
A1JNJ C11 H11 SING N N 17 
A1JNJ C14 H14 SING N N 18 
A1JNJ C5  H5  SING N N 19 
A1JNJ C6  H6  SING N N 20 
A1JNJ N12 H12 SING N N 21 
A1JNJ O1  H1  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 
A1JNJ InChI            InChI                1.06  "InChI=1S/C9H7N3O2/c13-9(14)6-1-2-8(10-3-6)7-4-11-12-5-7/h1-5H,(H,11,12)(H,13,14)" 
A1JNJ InChIKey         InChI                1.06  HOWKGKXZKIRBGK-UHFFFAOYSA-N                                                        
A1JNJ SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(nc1)c2c[nH]nc2"                                                       
A1JNJ SMILES           CACTVS               3.385 "OC(=O)c1ccc(nc1)c2c[nH]nc2"                                                       
A1JNJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ncc1C(=O)O)c2c[nH]nc2"                                                       
A1JNJ SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ncc1C(=O)O)c2c[nH]nc2"                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1JNJ 
_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        "6-(1~{H}-pyrazol-4-yl)pyridine-3-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 
A1JNJ "Create component" 2025-08-19 PDBE 
A1JNJ "Initial release"  2025-12-31 RCSB 
# 
