data_A1BQU
# 
_chem_comp.id                                    A1BQU 
_chem_comp.name                                  "1-methyl-N-[2-(1,3-oxazol-4-yl)ethyl]-1H-pyrazolo[3,4-b]pyridine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H13 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-13 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        271.275 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BQU 
_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        7HUZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BQU N1  N1  N 0 1 Y N N N N N 11.663 11.035 22.410 1.896  1.447  -0.075 N1  A1BQU 1  
A1BQU N3  N2  N 0 1 Y N N N N N 11.931 16.671 20.212 -5.101 -0.575 -0.874 N3  A1BQU 2  
A1BQU C4  C1  C 0 1 N N N N N N 13.822 15.000 20.240 -3.233 0.948  -0.062 C4  A1BQU 3  
A1BQU C5  C2  C 0 1 Y N N N N N 12.612 15.620 19.609 -4.619 0.356  -0.033 C5  A1BQU 4  
A1BQU C6  C3  C 0 1 Y N N N N N 12.002 15.325 18.450 -5.594 0.665  0.837  C6  A1BQU 5  
A1BQU C7  C4  C 0 1 Y N N N N N 10.973 16.932 19.396 -6.333 -0.840 -0.542 C7  A1BQU 6  
A1BQU C8  C5  C 0 1 Y N N N N N 10.257 11.681 24.079 2.856  -0.561 0.036  C8  A1BQU 7  
A1BQU C10 C6  C 0 1 Y N N N N N 8.608  11.435 25.806 4.587  -2.188 0.128  C10 A1BQU 8  
A1BQU O   O1  O 0 1 N N N N N N 11.894 14.250 23.892 0.084  -1.613 0.087  O   A1BQU 9  
A1BQU C2  C7  C 0 1 N N N N N N 12.010 13.386 23.024 0.229  -0.407 0.022  C2  A1BQU 10 
A1BQU C1  C8  C 0 1 Y N N N N N 11.286 12.066 23.154 1.584  0.171  -0.007 C1  A1BQU 11 
A1BQU C12 C9  C 0 1 Y N N N N N 10.072 10.306 23.834 3.844  0.443  -0.016 C12 A1BQU 12 
A1BQU N4  N3  N 0 1 Y N N N N N 9.231  9.497  24.495 5.126  0.107  0.005  N4  A1BQU 13 
A1BQU C11 C10 C 0 1 Y N N N N N 8.508  10.088 25.470 5.507  -1.151 0.074  C11 A1BQU 14 
A1BQU C9  C11 C 0 1 Y N N N N N 9.499  12.243 25.106 3.235  -1.898 0.109  C9  A1BQU 15 
A1BQU N   N4  N 0 1 Y N N N N N 10.932 9.954  22.835 3.166  1.632  -0.082 N   A1BQU 16 
A1BQU C   C12 C 0 1 N N N N N N 11.234 8.621  22.335 3.810  2.946  -0.152 C   A1BQU 17 
A1BQU N2  N5  N 0 1 N N N N N N 12.778 13.518 21.936 -0.850 0.400  -0.025 N2  A1BQU 18 
A1BQU C3  C13 C 0 1 N N N N N N 13.646 14.670 21.727 -2.197 -0.176 0.002  C3  A1BQU 19 
A1BQU O1  O2  O 0 1 Y N N N N N 10.937 16.170 18.283 -6.666 -0.086 0.515  O1  A1BQU 20 
A1BQU H6  H1  H 0 1 N N N N N N 14.664 15.701 20.138 -3.099 1.514  -0.984 H6  A1BQU 21 
A1BQU H7  H2  H 0 1 N N N N N N 14.054 14.068 19.703 -3.103 1.611  0.794  H7  A1BQU 22 
A1BQU H8  H3  H 0 1 N N N N N N 12.302 14.548 17.762 -5.532 1.380  1.644  H8  A1BQU 23 
A1BQU H9  H4  H 0 1 N N N N N N 10.247 17.708 19.588 -6.979 -1.549 -1.038 H9  A1BQU 24 
A1BQU H11 H5  H 0 1 N N N N N N 8.002  11.848 26.599 4.924  -3.213 0.184  H11 A1BQU 25 
A1BQU H12 H6  H 0 1 N N N N N N 7.809  9.478  26.023 6.562  -1.381 0.089  H12 A1BQU 26 
A1BQU H10 H7  H 0 1 N N N N N N 9.602  13.289 25.354 2.497  -2.685 0.151  H10 A1BQU 27 
A1BQU H1  H8  H 0 1 N N N N N N 12.076 8.676  21.629 3.967  3.328  0.856  H1  A1BQU 28 
A1BQU H   H9  H 0 1 N N N N N N 11.504 7.966  23.177 4.770  2.854  -0.660 H   A1BQU 29 
A1BQU H2  H10 H 0 1 N N N N N N 10.351 8.213  21.822 3.171  3.634  -0.706 H2  A1BQU 30 
A1BQU H3  H11 H 0 1 N N N N N N 12.755 12.800 21.241 -0.734 1.361  -0.078 H3  A1BQU 31 
A1BQU H5  H12 H 0 1 N N N N N N 13.206 15.542 22.234 -2.331 -0.742 0.924  H5  A1BQU 32 
A1BQU H4  H13 H 0 1 N N N N N N 14.633 14.453 22.161 -2.327 -0.839 -0.853 H4  A1BQU 33 
# 
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 
A1BQU C   N   SING N N 1  
A1BQU N   N1  SING Y N 2  
A1BQU N1  C1  DOUB Y N 3  
A1BQU C1  C2  SING N N 4  
A1BQU C2  O   DOUB N N 5  
A1BQU N2  C2  SING N N 6  
A1BQU C3  N2  SING N N 7  
A1BQU C4  C3  SING N N 8  
A1BQU C5  C4  SING N N 9  
A1BQU C5  C6  DOUB Y N 10 
A1BQU C6  O1  SING Y N 11 
A1BQU O1  C7  SING Y N 12 
A1BQU C7  N3  DOUB Y N 13 
A1BQU N3  C5  SING Y N 14 
A1BQU C8  C1  SING Y N 15 
A1BQU C8  C9  DOUB Y N 16 
A1BQU C9  C10 SING Y N 17 
A1BQU C10 C11 DOUB Y N 18 
A1BQU C11 N4  SING Y N 19 
A1BQU N4  C12 DOUB Y N 20 
A1BQU C12 C8  SING Y N 21 
A1BQU N   C12 SING Y N 22 
A1BQU C4  H6  SING N N 23 
A1BQU C4  H7  SING N N 24 
A1BQU C6  H8  SING N N 25 
A1BQU C7  H9  SING N N 26 
A1BQU C10 H11 SING N N 27 
A1BQU C11 H12 SING N N 28 
A1BQU C9  H10 SING N N 29 
A1BQU C   H1  SING N N 30 
A1BQU C   H   SING N N 31 
A1BQU C   H2  SING N N 32 
A1BQU N2  H3  SING N N 33 
A1BQU C3  H5  SING N N 34 
A1BQU C3  H4  SING N N 35 
# 
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 
A1BQU SMILES           ACDLabs              14.52   "Cn1nc(C(=O)NCCc2cocn2)c2cccnc21"                                                                                 
A1BQU InChI            InChI                1.06    "InChI=1S/C13H13N5O2/c1-18-12-10(3-2-5-14-12)11(17-18)13(19)15-6-4-9-7-20-8-16-9/h2-3,5,7-8H,4,6H2,1H3,(H,15,19)" 
A1BQU InChIKey         InChI                1.06    CQXUVXZMIRAKCU-UHFFFAOYSA-N                                                                                       
A1BQU SMILES_CANONICAL CACTVS               3.385   "Cn1nc(C(=O)NCCc2cocn2)c3cccnc13"                                                                                 
A1BQU SMILES           CACTVS               3.385   "Cn1nc(C(=O)NCCc2cocn2)c3cccnc13"                                                                                 
A1BQU SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1c2c(cccn2)c(n1)C(=O)NCCc3cocn3"                                                                               
A1BQU SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1c2c(cccn2)c(n1)C(=O)NCCc3cocn3"                                                                               
# 
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 
A1BQU "SYSTEMATIC NAME" ACDLabs              14.52   "1-methyl-N-[2-(1,3-oxazol-4-yl)ethyl]-1H-pyrazolo[3,4-b]pyridine-3-carboxamide" 
A1BQU "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-methyl-~{N}-[2-(1,3-oxazol-4-yl)ethyl]pyrazolo[3,4-b]pyridine-3-carboxamide"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BQU "Create component" 2025-01-13 RCSB 
A1BQU "Initial release"  2025-02-26 RCSB 
# 
