data_A1BXZ
# 
_chem_comp.id                                    A1BXZ 
_chem_comp.name                                  "N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H12 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                        248.304 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BXZ 
_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        9NFP 
_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 
A1BXZ C02  C1  C 0 1 N N N N N N 60.380 36.693 98.170  2.442  -0.733 -0.558 C02  A1BXZ 1  
A1BXZ C04  C2  C 0 1 N N N N N N 58.780 38.245 97.012  0.081  -1.333 -0.602 C04  A1BXZ 2  
A1BXZ C05  C3  C 0 1 Y N N N N N 57.463 38.537 97.737  -1.220 -0.807 -0.053 C05  A1BXZ 3  
A1BXZ C07  C4  C 0 1 Y N N N N N 55.319 39.428 98.108  -3.097 0.389  -0.036 C07  A1BXZ 4  
A1BXZ C08  C5  C 0 1 N N N N N N 54.050 40.225 97.779  -4.089 1.358  -0.627 C08  A1BXZ 5  
A1BXZ C09  C6  C 0 1 N N N N N N 53.472 40.725 96.450  -5.487 1.403  -0.008 C09  A1BXZ 6  
A1BXZ C10  C7  C 0 1 N N N N N N 53.945 41.726 97.503  -5.281 0.773  -1.387 C10  A1BXZ 7  
A1BXZ C11  C8  C 0 1 Y N N N N N 55.581 38.695 99.302  -3.267 -0.180 1.161  C11  A1BXZ 8  
A1BXZ C13  C9  C 0 1 Y N N N N N 60.887 35.275 98.457  3.547  0.153  -0.141 C13  A1BXZ 9  
A1BXZ C16  C10 C 0 1 Y N N N N N 61.947 33.539 99.381  5.547  1.038  0.136  C16  A1BXZ 10 
A1BXZ C17  C11 C 0 1 Y N N N N N 61.732 34.894 99.500  4.917  -0.002 -0.459 C17  A1BXZ 11 
A1BXZ N03  N1  N 0 1 N N N N N N 59.235 36.884 97.286  1.178  -0.457 -0.182 N03  A1BXZ 12 
A1BXZ N06  N2  N 0 1 Y N N N N N 56.456 39.321 97.190  -1.992 0.031  -0.659 N06  A1BXZ 13 
A1BXZ N14  N3  N 0 1 Y N N N N N 60.616 34.175 97.735  3.444  1.242  0.595  N14  A1BXZ 14 
A1BXZ N15  N4  N 0 1 Y N N N N N 61.279 33.127 98.329  4.603  1.769  0.767  N15  A1BXZ 15 
A1BXZ O01  O1  O 0 1 N N N N N N 60.926 37.634 98.648  2.672  -1.709 -1.246 O01  A1BXZ 16 
A1BXZ S12  S1  S 0 1 Y N N N N N 57.033 38.008 99.217  -1.890 -1.238 1.459  S12  A1BXZ 17 
A1BXZ H042 H1  H 0 0 N N N N N N 59.545 38.957 97.355  0.254  -2.340 -0.222 H042 A1BXZ 18 
A1BXZ H041 H2  H 0 0 N N N N N N 58.629 38.363 95.929  0.032  -1.359 -1.690 H041 A1BXZ 19 
A1BXZ H081 H3  H 0 0 N N N N N N 53.232 39.911 98.445  -3.670 2.295  -0.992 H081 A1BXZ 20 
A1BXZ H092 H4  H 0 0 N N N N N N 54.043 40.596 95.519  -5.690 0.731  0.826  H092 A1BXZ 21 
A1BXZ H091 H5  H 0 0 N N N N N N 52.398 40.613 96.241  -5.988 2.370  0.034  H091 A1BXZ 22 
A1BXZ H101 H6  H 0 0 N N N N N N 54.856 42.318 97.329  -5.646 1.326  -2.252 H101 A1BXZ 23 
A1BXZ H102 H7  H 0 0 N N N N N N 53.211 42.335 98.051  -5.348 -0.312 -1.460 H102 A1BXZ 24 
A1BXZ H111 H8  H 0 0 N N N N N N 54.905 38.613 100.140 -4.102 -0.020 1.828  H111 A1BXZ 25 
A1BXZ H161 H9  H 0 0 N N N N N N 62.553 32.928 100.033 6.607  1.245  0.111  H161 A1BXZ 26 
A1BXZ H171 H10 H 0 0 N N N N N N 62.142 35.542 100.260 5.366  -0.785 -1.052 H171 A1BXZ 27 
A1BXZ H031 H11 H 0 0 N N N N N N 58.771 36.099 96.876  0.994  0.322  0.366  H031 A1BXZ 28 
A1BXZ H151 H12 H 0 0 N N N N N N 61.255 32.181 98.004  4.775  2.576  1.278  H151 A1BXZ 29 
# 
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 
A1BXZ C02 O01  DOUB N N 1  
A1BXZ C04 N03  SING N N 2  
A1BXZ C05 C04  SING N N 3  
A1BXZ N06 C05  DOUB Y N 4  
A1BXZ C07 N06  SING Y N 5  
A1BXZ C09 C08  SING N N 6  
A1BXZ C10 C09  SING N N 7  
A1BXZ C08 C07  SING N N 8  
A1BXZ C11 C07  DOUB Y N 9  
A1BXZ S12 C11  SING Y N 10 
A1BXZ N03 C02  SING N N 11 
A1BXZ C13 C02  SING N N 12 
A1BXZ N14 C13  DOUB Y N 13 
A1BXZ N15 N14  SING Y N 14 
A1BXZ C16 N15  SING Y N 15 
A1BXZ C17 C16  DOUB Y N 16 
A1BXZ C05 S12  SING Y N 17 
A1BXZ C08 C10  SING N N 18 
A1BXZ C13 C17  SING Y N 19 
A1BXZ C04 H042 SING N N 20 
A1BXZ C04 H041 SING N N 21 
A1BXZ C08 H081 SING N N 22 
A1BXZ C09 H092 SING N N 23 
A1BXZ C09 H091 SING N N 24 
A1BXZ C10 H101 SING N N 25 
A1BXZ C10 H102 SING N N 26 
A1BXZ C11 H111 SING N N 27 
A1BXZ C16 H161 SING N N 28 
A1BXZ C17 H171 SING N N 29 
A1BXZ N03 H031 SING N N 30 
A1BXZ N15 H151 SING N N 31 
# 
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 
A1BXZ SMILES           ACDLabs              14.52   "O=C(NCc1nc(cs1)C1CC1)c1cc[NH]n1"                                                                            
A1BXZ InChI            InChI                1.06    "InChI=1S/C11H12N4OS/c16-11(8-3-4-13-15-8)12-5-10-14-9(6-17-10)7-1-2-7/h3-4,6-7H,1-2,5H2,(H,12,16)(H,13,15)" 
A1BXZ InChIKey         InChI                1.06    JGYUOEDSKCUYRY-UHFFFAOYSA-N                                                                                  
A1BXZ SMILES_CANONICAL CACTVS               3.385   "O=C(NCc1scc(n1)C2CC2)c3cc[nH]n3"                                                                            
A1BXZ SMILES           CACTVS               3.385   "O=C(NCc1scc(n1)C2CC2)c3cc[nH]n3"                                                                            
A1BXZ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]nc1C(=O)NCc2nc(cs2)C3CC3"                                                                            
A1BXZ SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]nc1C(=O)NCc2nc(cs2)C3CC3"                                                                            
# 
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 
A1BXZ "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-3-carboxamide"       
A1BXZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(4-cyclopropyl-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 
A1BXZ "Create component" 2025-02-24 RCSB 
A1BXZ "Initial release"  2025-12-03 RCSB 
# 
