data_A1BX0
# 
_chem_comp.id                                    A1BX0 
_chem_comp.name                                  "N-[(4-ethenyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H10 N4 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-24 
_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                        234.278 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BX0 
_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        9NAZ 
_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 
A1BX0 C10  C1  C 0 1 Y N N N N N 55.587 38.856 99.541  3.692  -0.387 -1.117 C10  A1BX0 1  
A1BX0 C15  C2  C 0 1 Y N N N N N 61.953 33.724 99.645  -5.158 0.811  -0.424 C15  A1BX0 2  
A1BX0 C02  C3  C 0 1 N N N N N N 60.346 36.829 98.423  -2.003 -0.595 0.729  C02  A1BX0 3  
A1BX0 C04  C4  C 0 1 N N N N N N 58.630 38.227 97.191  0.375  -1.091 0.924  C04  A1BX0 4  
A1BX0 C05  C5  C 0 1 Y N N N N N 57.360 38.557 97.901  1.661  -0.701 0.244  C05  A1BX0 5  
A1BX0 C07  C6  C 0 1 Y N N N N N 55.244 39.396 98.276  3.500  0.507  -0.123 C07  A1BX0 6  
A1BX0 C08  C7  C 0 1 N N N N N N 53.924 40.051 98.001  4.436  1.617  0.153  C08  A1BX0 7  
A1BX0 C09  C8  C 0 1 N N N N N N 53.663 40.464 96.826  4.189  2.461  1.146  C09  A1BX0 8  
A1BX0 C12  C9  C 0 1 Y N N N N N 60.892 35.457 98.743  -3.133 0.103  0.083  C12  A1BX0 9  
A1BX0 C16  C10 C 0 1 Y N N N N N 61.704 35.063 99.812  -4.500 -0.001 0.435  C16  A1BX0 10 
A1BX0 N03  N1  N 0 1 N N N N N N 59.160 36.937 97.579  -0.746 -0.398 0.284  N03  A1BX0 11 
A1BX0 N06  N2  N 0 1 Y N N N N N 56.325 39.218 97.309  2.396  0.300  0.583  N06  A1BX0 12 
A1BX0 N13  N3  N 0 1 Y N N N N N 60.688 34.401 97.963  -3.060 0.946  -0.928 N13  A1BX0 13 
A1BX0 N14  N4  N 0 1 Y N N N N N 61.352 33.348 98.536  -4.234 1.364  -1.239 N14  A1BX0 14 
A1BX0 O01  O1  O 0 1 N N N N N N 60.905 37.779 98.836  -2.207 -1.348 1.662  O01  A1BX0 15 
A1BX0 S11  S1  S 0 1 Y N N N N N 57.038 38.205 99.481  2.343  -1.520 -1.092 S11  A1BX0 16 
A1BX0 H101 H1  H 0 0 N N N N N N 54.956 38.882 100.417 4.522  -0.402 -1.808 H101 A1BX0 17 
A1BX0 H151 H2  H 0 0 N N N N N N 62.535 33.095 100.302 -6.224 0.981  -0.456 H151 A1BX0 18 
A1BX0 H041 H3  H 0 0 N N N N N N 59.377 39.000 97.425  0.231  -2.168 0.841  H041 A1BX0 19 
A1BX0 H042 H4  H 0 0 N N N N N N 58.437 38.219 96.108  0.421  -0.811 1.977  H042 A1BX0 20 
A1BX0 H081 H5  H 0 0 N N N N N N 53.200 40.171 98.794  5.321  1.740  -0.453 H081 A1BX0 21 
A1BX0 H092 H6  H 0 0 N N N N N N 52.715 40.937 96.618  3.304  2.338  1.752  H092 A1BX0 22 
A1BX0 H091 H7  H 0 0 N N N N N N 54.390 40.341 96.037  4.873  3.272  1.347  H091 A1BX0 23 
A1BX0 H161 H8  H 0 0 N N N N N N 62.065 35.691 100.613 -4.927 -0.601 1.225  H161 A1BX0 24 
A1BX0 H031 H9  H 0 0 N N N N N N 58.705 36.104 97.263  -0.584 0.202  -0.461 H031 A1BX0 25 
A1BX0 H141 H10 H 0 0 N N N N N N 61.377 32.421 98.163  -4.429 1.987  -1.957 H141 A1BX0 26 
# 
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 
A1BX0 C02 O01  DOUB N N 1  
A1BX0 C04 N03  SING N N 2  
A1BX0 C05 C04  SING N N 3  
A1BX0 N06 C05  DOUB Y N 4  
A1BX0 C07 N06  SING Y N 5  
A1BX0 C09 C08  DOUB N N 6  
A1BX0 C08 C07  SING N N 7  
A1BX0 C10 C07  DOUB Y N 8  
A1BX0 S11 C10  SING Y N 9  
A1BX0 N03 C02  SING N N 10 
A1BX0 C12 C02  SING N N 11 
A1BX0 N13 C12  DOUB Y N 12 
A1BX0 N14 N13  SING Y N 13 
A1BX0 C15 N14  SING Y N 14 
A1BX0 C16 C15  DOUB Y N 15 
A1BX0 C05 S11  SING Y N 16 
A1BX0 C12 C16  SING Y N 17 
A1BX0 C10 H101 SING N N 18 
A1BX0 C15 H151 SING N N 19 
A1BX0 C04 H041 SING N N 20 
A1BX0 C04 H042 SING N N 21 
A1BX0 C08 H081 SING N N 22 
A1BX0 C09 H092 SING N N 23 
A1BX0 C09 H091 SING N N 24 
A1BX0 C16 H161 SING N N 25 
A1BX0 N03 H031 SING N N 26 
A1BX0 N14 H141 SING N N 27 
# 
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 
A1BX0 SMILES           ACDLabs              14.52   "O=C(NCc1nc(cs1)C=C)c1cc[NH]n1"                                                                    
A1BX0 InChI            InChI                1.06    "InChI=1S/C10H10N4OS/c1-2-7-6-16-9(13-7)5-11-10(15)8-3-4-12-14-8/h2-4,6H,1,5H2,(H,11,15)(H,12,14)" 
A1BX0 InChIKey         InChI                1.06    MBNCIXDMIHHDPA-UHFFFAOYSA-N                                                                        
A1BX0 SMILES_CANONICAL CACTVS               3.385   "C=Cc1csc(CNC(=O)c2cc[nH]n2)n1"                                                                    
A1BX0 SMILES           CACTVS               3.385   "C=Cc1csc(CNC(=O)c2cc[nH]n2)n1"                                                                    
A1BX0 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C=Cc1csc(n1)CNC(=O)c2cc[nH]n2"                                                                    
A1BX0 SMILES           "OpenEye OEToolkits" 3.1.0.0 "C=Cc1csc(n1)CNC(=O)c2cc[nH]n2"                                                                    
# 
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 
A1BX0 "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(4-ethenyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide"       
A1BX0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(4-ethenyl-1,3-thiazol-2-yl)methyl]-1~{H}-pyrazole-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 
A1BX0 "Create component" 2025-02-24 RCSB 
A1BX0 "Initial release"  2025-12-03 RCSB 
# 
