data_A1BYT
# 
_chem_comp.id                                    A1BYT 
_chem_comp.name                                  "N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H13 N5 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-28 
_chem_comp.pdbx_modified_date                    2025-11-28 
_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                        299.351 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BYT 
_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        9NJG 
_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 
A1BYT C11  C1  C 0 1 Y N N N N N -14.297 -20.258 21.413 4.503  0.055  -1.104 C11  A1BYT 1  
A1BYT N14  N1  N 0 1 Y N N N N N -19.009 -22.166 25.545 -2.236 1.371  -0.549 N14  A1BYT 2  
A1BYT C19  C2  C 0 1 Y N N N N N -20.183 -18.186 27.399 -5.949 -0.888 0.698  C19  A1BYT 3  
A1BYT C18  C3  C 0 1 Y N N N N N -19.043 -18.834 26.923 -4.592 -1.087 0.648  C18  A1BYT 4  
A1BYT C20  C4  C 0 1 Y N N N N N -21.432 -18.831 27.386 -6.480 0.321  0.270  C20  A1BYT 5  
A1BYT C17  C5  C 0 1 Y N N N N N -19.219 -20.135 26.420 -3.797 -0.052 0.162  C17  A1BYT 6  
A1BYT C16  C6  C 0 1 Y N N N N N -20.463 -20.722 26.419 -4.397 1.153  -0.257 C16  A1BYT 7  
A1BYT C02  C7  C 0 1 N N N N N N -16.850 -20.831 25.677 -1.275 -0.801 0.218  C02  A1BYT 8  
A1BYT C04  C8  C 0 1 N N N N N N -14.631 -21.651 25.076 1.083  -1.415 0.236  C04  A1BYT 9  
A1BYT C05  C9  C 0 1 Y N N N N N -14.339 -21.012 23.739 2.406  -0.796 -0.135 C05  A1BYT 10 
A1BYT C07  C10 C 0 1 Y N N N N N -13.202 -19.724 22.143 4.274  0.373  0.174  C07  A1BYT 11 
A1BYT C08  C11 C 0 1 N N N N N N -12.079 -18.807 21.714 5.232  1.202  0.991  C08  A1BYT 12 
A1BYT C09  C12 C 0 1 N N N N N N -10.617 -18.736 22.156 6.657  1.365  0.460  C09  A1BYT 13 
A1BYT C10  C13 C 0 1 N N N N N N -11.592 -17.627 22.545 6.391  0.474  1.675  C10  A1BYT 14 
A1BYT C13  C14 C 0 1 Y N N N N N -18.334 -21.083 25.849 -2.361 0.157  -0.057 C13  A1BYT 15 
A1BYT N03  N2  N 0 1 N N N N N N -16.046 -21.920 25.208 0.004  -0.463 -0.038 N03  A1BYT 16 
A1BYT N06  N3  N 0 1 Y N N N N N -13.252 -20.187 23.521 3.144  -0.098 0.661  N06  A1BYT 17 
A1BYT N15  N4  N 0 1 Y N N N N N -20.300 -21.950 25.877 -3.371 1.957  -0.673 N15  A1BYT 18 
A1BYT N21  N5  N 0 1 Y N N N N N -21.530 -20.061 26.907 -5.714 1.289  -0.186 N21  A1BYT 19 
A1BYT O01  O1  O 0 1 N N N N N N -16.358 -19.782 25.950 -1.533 -1.898 0.676  O01  A1BYT 20 
A1BYT S12  S1  S 0 1 Y N N N N N -15.219 -21.186 22.395 3.142  -0.907 -1.675 S12  A1BYT 21 
A1BYT H111 H1  H 0 0 N N N N N N -14.492 -20.078 20.366 5.366  0.342  -1.686 H111 A1BYT 22 
A1BYT H191 H2  H 0 0 N N N N N N -20.105 -17.179 27.781 -6.600 -1.667 1.068  H191 A1BYT 23 
A1BYT H181 H3  H 0 0 N N N N N N -18.073 -18.360 26.940 -4.154 -2.018 0.975  H181 A1BYT 24 
A1BYT H201 H4  H 0 0 N N N N N N -22.308 -18.325 27.765 -7.549 0.471  0.312  H201 A1BYT 25 
A1BYT H042 H5  H 0 0 N N N N N N -14.315 -20.970 25.880 0.928  -2.319 -0.353 H042 A1BYT 26 
A1BYT H041 H6  H 0 0 N N N N N N -14.073 -22.596 25.156 1.085  -1.668 1.296  H041 A1BYT 27 
A1BYT H081 H7  H 0 0 N N N N N N -12.181 -18.526 20.656 4.790  2.049  1.516  H081 A1BYT 28 
A1BYT H092 H8  H 0 0 N N N N N N -10.239 -19.430 22.921 6.902  0.873  -0.481 H092 A1BYT 29 
A1BYT H091 H9  H 0 0 N N N N N N -9.827  -18.540 21.416 7.153  2.319  0.634  H091 A1BYT 30 
A1BYT H102 H10 H 0 0 N N N N N N -11.915 -17.521 23.591 6.712  0.842  2.649  H102 A1BYT 31 
A1BYT H101 H11 H 0 0 N N N N N N -11.503 -16.631 22.086 6.461  -0.605 1.533  H101 A1BYT 32 
A1BYT H031 H12 H 0 0 N N N N N N -16.439 -22.812 24.985 0.211  0.412  -0.403 H031 A1BYT 33 
A1BYT H151 H13 H 0 0 N N N N N N -21.038 -22.611 25.740 -3.487 2.857  -1.017 H151 A1BYT 34 
# 
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 
A1BYT C02 O01  DOUB N N 1  
A1BYT C04 N03  SING N N 2  
A1BYT C05 C04  SING N N 3  
A1BYT N06 C05  DOUB Y N 4  
A1BYT C07 N06  SING Y N 5  
A1BYT C09 C08  SING N N 6  
A1BYT C10 C09  SING N N 7  
A1BYT C08 C07  SING N N 8  
A1BYT C11 C07  DOUB Y N 9  
A1BYT S12 C11  SING Y N 10 
A1BYT N03 C02  SING N N 11 
A1BYT C13 C02  SING N N 12 
A1BYT N14 C13  DOUB Y N 13 
A1BYT N15 N14  SING Y N 14 
A1BYT C16 N15  SING Y N 15 
A1BYT C17 C16  DOUB Y N 16 
A1BYT C18 C17  SING Y N 17 
A1BYT C19 C18  DOUB Y N 18 
A1BYT C20 C19  SING Y N 19 
A1BYT N21 C20  DOUB Y N 20 
A1BYT C05 S12  SING Y N 21 
A1BYT C08 C10  SING N N 22 
A1BYT C13 C17  SING Y N 23 
A1BYT C16 N21  SING Y N 24 
A1BYT C11 H111 SING N N 25 
A1BYT C19 H191 SING N N 26 
A1BYT C18 H181 SING N N 27 
A1BYT C20 H201 SING N N 28 
A1BYT C04 H042 SING N N 29 
A1BYT C04 H041 SING N N 30 
A1BYT C08 H081 SING N N 31 
A1BYT C09 H092 SING N N 32 
A1BYT C09 H091 SING N N 33 
A1BYT C10 H102 SING N N 34 
A1BYT C10 H101 SING N N 35 
A1BYT N03 H031 SING N N 36 
A1BYT N15 H151 SING N N 37 
# 
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 
A1BYT SMILES           ACDLabs              14.52   "O=C(NCc1nc(cs1)C1CC1)c1n[NH]c2ncccc21"                                                                                          
A1BYT InChI            InChI                1.06    "InChI=1S/C14H13N5OS/c20-14(12-9-2-1-5-15-13(9)19-18-12)16-6-11-17-10(7-21-11)8-3-4-8/h1-2,5,7-8H,3-4,6H2,(H,16,20)(H,15,18,19)" 
A1BYT InChIKey         InChI                1.06    NPIYFDZRXNUFFI-UHFFFAOYSA-N                                                                                                      
A1BYT SMILES_CANONICAL CACTVS               3.385   "O=C(NCc1scc(n1)C2CC2)c3n[nH]c4ncccc34"                                                                                          
A1BYT SMILES           CACTVS               3.385   "O=C(NCc1scc(n1)C2CC2)c3n[nH]c4ncccc34"                                                                                          
A1BYT SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(n[nH]c2nc1)C(=O)NCc3nc(cs3)C4CC4"                                                                                        
A1BYT SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(n[nH]c2nc1)C(=O)NCc3nc(cs3)C4CC4"                                                                                        
# 
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 
A1BYT "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-3-carboxamide"       
A1BYT "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-1~{H}-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 
A1BYT "Create component" 2025-02-28 RCSB 
A1BYT "Initial release"  2025-12-03 RCSB 
# 
