data_A1BYG
# 
_chem_comp.id                                    A1BYG 
_chem_comp.name                                  "N-[(2-ethynyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H8 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                     2025-02-27 
_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                        232.262 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BYG 
_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        9NIO 
_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 
A1BYG C15  C1  C 0 1 Y N N N N N 61.905 33.714 99.564  5.215  0.976  -0.252 C15  A1BYG 1  
A1BYG C10  C2  C 0 1 N N N N N N 52.988 41.196 96.813  -4.944 2.221  1.260  C10  A1BYG 2  
A1BYG C16  C3  C 0 1 Y N N N N N 61.707 35.072 99.577  4.602  -0.080 0.332  C16  A1BYG 3  
A1BYG C02  C4  C 0 1 N N N N N N 60.318 36.753 98.148  2.129  -0.809 0.489  C02  A1BYG 4  
A1BYG C04  C5  C 0 1 N N N N N N 58.552 38.253 97.193  -0.231 -1.411 0.580  C04  A1BYG 5  
A1BYG C05  C6  C 0 1 Y N N N N N 57.176 38.656 97.720  -1.546 -0.870 0.084  C05  A1BYG 6  
A1BYG C06  C7  C 0 1 Y N N N N N 56.625 38.315 98.984  -2.101 -1.289 -1.059 C06  A1BYG 7  
A1BYG C08  C8  C 0 1 Y N N N N N 55.068 39.718 97.701  -3.349 0.438  0.228  C08  A1BYG 8  
A1BYG C09  C9  C 0 1 N N N N N N 53.897 40.546 97.205  -4.225 1.418  0.795  C09  A1BYG 9  
A1BYG C12  C10 C 0 1 Y N N N N N 60.826 35.372 98.543  3.223  0.087  0.062  C12  A1BYG 10 
A1BYG N03  N1  N 0 1 N N N N N N 58.984 36.919 97.583  0.854  -0.523 0.157  N03  A1BYG 11 
A1BYG N11  N2  N 0 1 Y N N N N N 56.233 39.503 96.972  -2.221 0.039  0.748  N11  A1BYG 12 
A1BYG N13  N3  N 0 1 Y N N N N N 60.522 34.227 97.922  3.100  1.194  -0.643 N13  A1BYG 13 
A1BYG N14  N4  N 0 1 Y N N N N N 61.190 33.227 98.575  4.254  1.725  -0.835 N14  A1BYG 14 
A1BYG O01  O1  O 0 1 N N N N N N 61.038 37.691 98.287  2.378  -1.805 1.140  O01  A1BYG 15 
A1BYG S07  S1  S 0 1 Y N N N N N 55.162 38.968 99.137  -3.620 -0.423 -1.285 S07  A1BYG 16 
A1BYG H151 H1  H 0 0 N N N N N N 62.531 33.151 100.240 6.275  1.183  -0.249 H151 A1BYG 17 
A1BYG H101 H2  H 0 0 N N N N N N 52.174 41.778 96.462  -5.586 2.940  1.676  H101 A1BYG 18 
A1BYG H161 H3  H 0 0 N N N N N N 62.153 35.777 100.263 5.067  -0.881 0.887  H161 A1BYG 19 
A1BYG H041 H4  H 0 0 N N N N N N 59.289 38.976 97.571  -0.249 -1.469 1.669  H041 A1BYG 20 
A1BYG H042 H5  H 0 0 N N N N N N 58.525 38.297 96.094  -0.068 -2.406 0.166  H042 A1BYG 21 
A1BYG H061 H6  H 0 0 N N N N N N 57.115 37.708 99.731  -1.689 -2.030 -1.728 H061 A1BYG 22 
A1BYG H031 H7  H 0 0 N N N N N N 58.378 36.132 97.466  0.655  0.272  -0.363 H031 A1BYG 23 
A1BYG H141 H8  H 0 0 N N N N N N 61.141 32.258 98.333  4.412  2.547  -1.324 H141 A1BYG 24 
# 
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 
A1BYG C02 O01  DOUB N N 1  
A1BYG C04 N03  SING N N 2  
A1BYG C05 C04  SING N N 3  
A1BYG C06 C05  DOUB Y N 4  
A1BYG S07 C06  SING Y N 5  
A1BYG C08 S07  SING Y N 6  
A1BYG C10 C09  TRIP N N 7  
A1BYG C09 C08  SING N N 8  
A1BYG N11 C08  DOUB Y N 9  
A1BYG N03 C02  SING N N 10 
A1BYG C12 C02  SING N N 11 
A1BYG N13 C12  DOUB Y N 12 
A1BYG N14 N13  SING Y N 13 
A1BYG C15 N14  SING Y N 14 
A1BYG C16 C15  DOUB Y N 15 
A1BYG C05 N11  SING Y N 16 
A1BYG C12 C16  SING Y N 17 
A1BYG C15 H151 SING N N 18 
A1BYG C10 H101 SING N N 19 
A1BYG C16 H161 SING N N 20 
A1BYG C04 H041 SING N N 21 
A1BYG C04 H042 SING N N 22 
A1BYG C06 H061 SING N N 23 
A1BYG N03 H031 SING N N 24 
A1BYG N14 H141 SING N N 25 
# 
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 
A1BYG SMILES           ACDLabs              14.52   "C#Cc1nc(CNC(=O)c2cc[NH]n2)cs1"                                                                   
A1BYG InChI            InChI                1.06    "InChI=1S/C10H8N4OS/c1-2-9-13-7(6-16-9)5-11-10(15)8-3-4-12-14-8/h1,3-4,6H,5H2,(H,11,15)(H,12,14)" 
A1BYG InChIKey         InChI                1.06    QZZKYRHBNYHOGS-UHFFFAOYSA-N                                                                       
A1BYG SMILES_CANONICAL CACTVS               3.385   "O=C(NCc1csc(n1)C#C)c2cc[nH]n2"                                                                   
A1BYG SMILES           CACTVS               3.385   "O=C(NCc1csc(n1)C#C)c2cc[nH]n2"                                                                   
A1BYG SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C#Cc1nc(cs1)CNC(=O)c2cc[nH]n2"                                                                   
A1BYG SMILES           "OpenEye OEToolkits" 3.1.0.0 "C#Cc1nc(cs1)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 
A1BYG "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(2-ethynyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-3-carboxamide"       
A1BYG "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(2-ethynyl-1,3-thiazol-4-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 
A1BYG "Create component" 2025-02-27 RCSB 
A1BYG "Initial release"  2025-12-03 RCSB 
# 
