data_A1AJG
# 
_chem_comp.id                                    A1AJG 
_chem_comp.name                                  "3-chloro-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyridine-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H8 Cl N5 O" 
_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                    2024-05-10 
_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                        273.678 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AJG 
_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        7GZ1 
_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 
A1AJG N1  N1  N  0 1 Y N N N N N -6.718 14.786 -0.463 -3.452 -1.685 0.616  N1  A1AJG 1  
A1AJG N3  N2  N  0 1 Y N N N N N -3.284 15.337 -1.082 -5.355 1.204  -0.264 N3  A1AJG 2  
A1AJG C4  C1  C  0 1 Y N N N N N -3.330 15.508 0.226  -4.160 1.577  -0.624 C4  A1AJG 3  
A1AJG C5  C2  C  0 1 Y N N N N N -4.644 15.324 0.720  -3.244 0.482  -0.323 C5  A1AJG 4  
A1AJG C6  C3  C  0 1 Y N N N N N -5.282 15.304 1.950  -1.866 0.293  -0.479 C6  A1AJG 5  
A1AJG C7  C4  C  0 1 Y N N N N N -8.838 15.590 4.971  2.383  -0.424 -0.076 C7  A1AJG 6  
A1AJG C8  C5  C  0 1 Y N N N N N -8.830 14.395 5.687  2.865  -1.720 -0.282 C8  A1AJG 7  
A1AJG C10 C6  C  0 1 Y N N N N N -9.259 16.708 7.047  4.664  0.307  0.037  C10 A1AJG 8  
A1AJG CL  CL1 CL 0 0 N N N N N N -9.208 18.303 4.860  2.785  2.242  0.344  CL  A1AJG 9  
A1AJG C11 C7  C  0 1 Y N N N N N -9.075 16.762 5.674  3.315  0.609  0.086  C11 A1AJG 10 
A1AJG N4  N3  N  0 1 Y N N N N N -9.249 15.563 7.739  5.074  -0.930 -0.158 N4  A1AJG 11 
A1AJG C9  C8  C  0 1 Y N N N N N -9.038 14.437 7.051  4.230  -1.930 -0.316 C9  A1AJG 12 
A1AJG C   C9  C  0 1 N N N N N N -8.528 15.558 3.510  0.929  -0.149 -0.038 C   A1AJG 13 
A1AJG O   O1  O  0 1 N N N N N N -9.281 16.085 2.694  0.529  0.984  0.141  O   A1AJG 14 
A1AJG N   N4  N  0 1 N N N N N N -7.334 14.998 3.203  0.049  -1.156 -0.202 N   A1AJG 15 
A1AJG C1  C10 C  0 1 Y N N N N N -6.654 15.031 1.971  -1.325 -0.915 -0.068 C1  A1AJG 16 
A1AJG C3  C11 C  0 1 Y N N N N N -5.407 15.040 -0.426 -4.024 -0.548 0.240  C3  A1AJG 17 
A1AJG C2  C12 C  0 1 Y N N N N N -7.305 14.796 0.744  -2.160 -1.887 0.480  C2  A1AJG 18 
A1AJG N2  N5  N  0 1 Y N N N N N -4.562 15.049 -1.477 -5.314 -0.089 0.269  N2  A1AJG 19 
A1AJG H3  H1  H  0 1 N N N N N N -2.476 15.756 0.839  -3.895 2.526  -1.066 H3  A1AJG 20 
A1AJG H4  H2  H  0 1 N N N N N N -4.737 15.493 2.863  -1.244 1.065  -0.907 H4  A1AJG 21 
A1AJG H5  H3  H  0 1 N N N N N N -8.664 13.454 5.184  2.180  -2.545 -0.411 H5  A1AJG 22 
A1AJG H7  H4  H  0 1 N N N N N N -9.418 17.632 7.582  5.391  1.096  0.161  H7  A1AJG 23 
A1AJG H6  H5  H  0 1 N N N N N N -9.030 13.504 7.595  4.611  -2.928 -0.474 H6  A1AJG 24 
A1AJG H1  H6  H  0 1 N N N N N N -6.880 14.500 3.942  0.366  -2.049 -0.413 H1  A1AJG 25 
A1AJG H2  H7  H  0 1 N N N N N N -8.368 14.608 0.777  -1.737 -2.828 0.800  H2  A1AJG 26 
A1AJG H   H8  H  0 1 N N N N N N -4.834 14.869 -2.422 -6.078 -0.582 0.606  H   A1AJG 27 
# 
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 
A1AJG O   C   DOUB N N 1  
A1AJG N   C   SING N N 2  
A1AJG C1  N   SING N N 3  
A1AJG C1  C2  DOUB Y N 4  
A1AJG C2  N1  SING Y N 5  
A1AJG N1  C3  DOUB Y N 6  
A1AJG C3  N2  SING Y N 7  
A1AJG N2  N3  SING Y N 8  
A1AJG N3  C4  DOUB Y N 9  
A1AJG C4  C5  SING Y N 10 
A1AJG C3  C5  SING Y N 11 
A1AJG C5  C6  DOUB Y N 12 
A1AJG C6  C1  SING Y N 13 
A1AJG C   C7  SING N N 14 
A1AJG C7  C8  DOUB Y N 15 
A1AJG C8  C9  SING Y N 16 
A1AJG C9  N4  DOUB Y N 17 
A1AJG N4  C10 SING Y N 18 
A1AJG C10 C11 DOUB Y N 19 
A1AJG C7  C11 SING Y N 20 
A1AJG C11 CL  SING N N 21 
A1AJG C4  H3  SING N N 22 
A1AJG C6  H4  SING N N 23 
A1AJG C8  H5  SING N N 24 
A1AJG C10 H7  SING N N 25 
A1AJG C9  H6  SING N N 26 
A1AJG N   H1  SING N N 27 
A1AJG C2  H2  SING N N 28 
A1AJG N2  H   SING N N 29 
# 
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 
A1AJG SMILES           ACDLabs              12.01 "Clc1cnccc1C(=O)Nc1cc2cn[NH]c2nc1"                                                                        
A1AJG InChI            InChI                1.06  "InChI=1S/C12H8ClN5O/c13-10-6-14-2-1-9(10)12(19)17-8-3-7-4-16-18-11(7)15-5-8/h1-6H,(H,17,19)(H,15,16,18)" 
A1AJG InChIKey         InChI                1.06  GKGFXBGHHDPTDL-UHFFFAOYSA-N                                                                               
A1AJG SMILES_CANONICAL CACTVS               3.385 "Clc1cnccc1C(=O)Nc2cnc3[nH]ncc3c2"                                                                        
A1AJG SMILES           CACTVS               3.385 "Clc1cnccc1C(=O)Nc2cnc3[nH]ncc3c2"                                                                        
A1AJG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cncc(c1C(=O)Nc2cc3cn[nH]c3nc2)Cl"                                                                      
A1AJG SMILES           "OpenEye OEToolkits" 2.0.7 "c1cncc(c1C(=O)Nc2cc3cn[nH]c3nc2)Cl"                                                                      
# 
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 
A1AJG "SYSTEMATIC NAME" ACDLabs              12.01 "3-chloro-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyridine-4-carboxamide"          
A1AJG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-chloranyl-~{N}-(1~{H}-pyrazolo[3,4-b]pyridin-5-yl)pyridine-4-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 
A1AJG "Create component" 2024-04-03 RCSB 
A1AJG "Initial release"  2024-05-15 RCSB 
# 
