data_A1AJ0
# 
_chem_comp.id                                    A1AJ0 
_chem_comp.name                                  "(5-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 N3 O2" 
_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                        191.187 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AJ0 
_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        7H26 
_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 
A1AJ0 N1 N1 N 0 1 Y N N N N N -5.465  6.173 -17.099 -0.904 0.669  0.515  N1 A1AJ0 1  
A1AJ0 C4 C1 C 0 1 N N N N N N -4.887  6.737 -15.896 -2.131 0.008  0.966  C4 A1AJ0 2  
A1AJ0 C5 C2 C 0 1 N N N N N N -5.471  8.087 -15.545 -2.879 -0.531 -0.226 C5 A1AJ0 3  
A1AJ0 C6 C3 C 0 1 Y N N N N N -5.521  5.541 -19.152 0.432  2.290  -0.186 C6 A1AJ0 4  
A1AJ0 C7 C4 C 0 1 Y N N N N N -6.856  5.509 -18.684 1.205  1.058  -0.084 C7 A1AJ0 5  
A1AJ0 C8 C5 C 0 1 Y N N N N N -8.106  5.164 -19.176 2.542  0.721  -0.325 C8 A1AJ0 6  
A1AJ0 O  O1 O 0 1 N N N N N N -5.723  8.398 -14.395 -2.432 -0.379 -1.339 O  A1AJ0 7  
A1AJ0 O1 O2 O 0 1 N N N N N N -5.678  8.893 -16.568 -4.041 -1.181 -0.052 O1 A1AJ0 8  
A1AJ0 N2 N2 N 0 1 Y N N N N N -4.693  5.930 -18.206 -0.790 2.021  0.174  N2 A1AJ0 9  
A1AJ0 C3 C6 C 0 1 Y N N N N N -6.770  5.914 -17.351 0.314  0.063  0.365  C3 A1AJ0 10 
A1AJ0 N  N3 N 0 1 Y N N N N N -7.796  5.994 -16.502 0.748  -1.177 0.554  N  A1AJ0 11 
A1AJ0 C2 C7 C 0 1 Y N N N N N -8.990  5.641 -17.023 2.002  -1.507 0.331  C2 A1AJ0 12 
A1AJ0 C1 C8 C 0 1 Y N N N N N -9.211  5.223 -18.340 2.931  -0.576 -0.112 C1 A1AJ0 13 
A1AJ0 C  C9 C 0 1 N N N N N N -10.585 4.842 -18.831 4.359  -0.989 -0.357 C  A1AJ0 14 
A1AJ0 H5 H1 H 0 1 N N N N N N -5.071  6.046 -15.060 -1.876 -0.812 1.637  H5 A1AJ0 15 
A1AJ0 H4 H2 H 0 1 N N N N N N -3.803  6.851 -16.046 -2.758 0.727  1.493  H4 A1AJ0 16 
A1AJ0 H7 H3 H 0 1 N N N N N N -5.220  5.280 -20.156 0.806  3.254  -0.499 H7 A1AJ0 17 
A1AJ0 H8 H4 H 0 1 N N N N N N -8.218  4.851 -20.204 3.249  1.463  -0.667 H8 A1AJ0 18 
A1AJ0 H6 H5 H 0 1 N N N N N N -6.040  9.714 -16.256 -4.484 -1.508 -0.847 H6 A1AJ0 19 
A1AJ0 H3 H6 H 0 1 N N N N N N -9.848  5.685 -16.368 2.316  -2.527 0.497  H3 A1AJ0 20 
A1AJ0 H  H7 H 0 1 N N N N N N -11.089 5.731 -19.238 4.469  -1.319 -1.390 H  A1AJ0 21 
A1AJ0 H1 H8 H 0 1 N N N N N N -10.494 4.079 -19.619 5.019  -0.141 -0.174 H1 A1AJ0 22 
A1AJ0 H2 H9 H 0 1 N N N N N N -11.174 4.437 -17.995 4.622  -1.806 0.315  H2 A1AJ0 23 
# 
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 
A1AJ0 C  C1 SING N N 1  
A1AJ0 C1 C2 DOUB Y N 2  
A1AJ0 C2 N  SING Y N 3  
A1AJ0 N  C3 DOUB Y N 4  
A1AJ0 C3 N1 SING Y N 5  
A1AJ0 N1 C4 SING N N 6  
A1AJ0 C4 C5 SING N N 7  
A1AJ0 C5 O  DOUB N N 8  
A1AJ0 O1 C5 SING N N 9  
A1AJ0 N2 N1 SING Y N 10 
A1AJ0 C6 N2 DOUB Y N 11 
A1AJ0 C7 C6 SING Y N 12 
A1AJ0 C3 C7 SING Y N 13 
A1AJ0 C8 C7 DOUB Y N 14 
A1AJ0 C1 C8 SING Y N 15 
A1AJ0 C4 H5 SING N N 16 
A1AJ0 C4 H4 SING N N 17 
A1AJ0 C6 H7 SING N N 18 
A1AJ0 C8 H8 SING N N 19 
A1AJ0 O1 H6 SING N N 20 
A1AJ0 C2 H3 SING N N 21 
A1AJ0 C  H  SING N N 22 
A1AJ0 C  H1 SING N N 23 
A1AJ0 C  H2 SING N N 24 
# 
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 
A1AJ0 SMILES           ACDLabs              12.01 "O=C(O)Cn1ncc2cc(C)cnc21"                                                         
A1AJ0 InChI            InChI                1.06  "InChI=1S/C9H9N3O2/c1-6-2-7-4-11-12(5-8(13)14)9(7)10-3-6/h2-4H,5H2,1H3,(H,13,14)" 
A1AJ0 InChIKey         InChI                1.06  KICZOAAIQKXMFG-UHFFFAOYSA-N                                                       
A1AJ0 SMILES_CANONICAL CACTVS               3.385 "Cc1cnc2n(CC(O)=O)ncc2c1"                                                         
A1AJ0 SMILES           CACTVS               3.385 "Cc1cnc2n(CC(O)=O)ncc2c1"                                                         
A1AJ0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc2cnn(c2nc1)CC(=O)O"                                                         
A1AJ0 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc2cnn(c2nc1)CC(=O)O"                                                         
# 
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 
A1AJ0 "SYSTEMATIC NAME" ACDLabs              12.01 "(5-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid" 
A1AJ0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(5-methylpyrazolo[3,4-b]pyridin-1-yl)ethanoic 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 
A1AJ0 "Create component" 2024-04-03 RCSB 
A1AJ0 "Initial release"  2024-05-08 RCSB 
# 
