data_A1BX5
# 
_chem_comp.id                                    A1BX5 
_chem_comp.name                                  "N-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-1H-pyrazole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H14 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                     2025-02-25 
_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                        250.320 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BX5 
_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        9NHA 
_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 
A1BX5 C10  C1  C 0 1 N N N N N N 24.353 -30.260 7.345 3.899  2.551  0.324  C10  A1BX5 1  
A1BX5 C11  C2  C 0 1 Y N N N N N 21.815 -29.334 4.590 3.335  -0.359 -1.011 C11  A1BX5 2  
A1BX5 C13  C3  C 0 1 Y N N N N N 18.285 -23.757 4.880 -3.501 0.151  0.104  C13  A1BX5 3  
A1BX5 C16  C4  C 0 1 Y N N N N N 16.492 -22.921 3.846 -5.465 1.100  -0.214 C16  A1BX5 4  
A1BX5 C17  C5  C 0 1 Y N N N N N 17.832 -23.176 3.700 -4.884 0.028  0.375  C17  A1BX5 5  
A1BX5 C02  C6  C 0 1 N N N N N N 19.705 -24.191 5.208 -2.435 -0.777 0.534  C02  A1BX5 6  
A1BX5 C04  C7  C 0 1 N N N N N N 21.311 -25.804 6.242 -0.096 -1.451 0.627  C04  A1BX5 7  
A1BX5 C05  C8  C 0 1 Y N N N N N 21.621 -27.226 5.793 1.236  -0.952 0.129  C05  A1BX5 8  
A1BX5 C07  C9  C 0 1 Y N N N N N 22.491 -29.405 5.845 3.143  0.193  0.191  C07  A1BX5 9  
A1BX5 C08  C10 C 0 1 N N N N N N 23.219 -30.629 6.398 4.140  1.127  0.828  C08  A1BX5 10 
A1BX5 C09  C11 C 0 1 N N N N N N 23.698 -31.524 5.260 5.558  0.688  0.458  C09  A1BX5 11 
A1BX5 N03  N1  N 0 1 N N N N N N 19.948 -25.432 5.927 -1.153 -0.531 0.201  N03  A1BX5 12 
A1BX5 N06  N2  N 0 1 Y N N N N N 22.362 -28.127 6.555 2.010  -0.145 0.773  N06  A1BX5 13 
A1BX5 N14  N3  N 0 1 Y N N N N N 17.239 -23.831 5.703 -3.345 1.248  -0.610 N14  A1BX5 14 
A1BX5 N15  N4  N 0 1 Y N N N N N 16.155 -23.319 5.043 -4.482 1.815  -0.802 N15  A1BX5 15 
A1BX5 O01  O1  O 0 1 N N N N N N 20.602 -23.477 4.900 -2.715 -1.762 1.188  O01  A1BX5 16 
A1BX5 S12  S1  S 0 1 Y N N N N N 21.135 -27.892 4.392 1.936  -1.366 -1.375 S12  A1BX5 17 
A1BX5 H102 H1  H 0 0 N N N N N N 23.966 -29.616 8.148 4.620  3.226  0.785  H102 A1BX5 18 
A1BX5 H103 H2  H 0 0 N N N N N N 24.778 -31.176 7.782 4.017  2.578  -0.759 H103 A1BX5 19 
A1BX5 H101 H3  H 0 0 N N N N N N 25.135 -29.722 6.789 2.889  2.864  0.588  H101 A1BX5 20 
A1BX5 H111 H4  H 0 0 N N N N N N 21.767 -30.139 3.872 4.194  -0.210 -1.648 H111 A1BX5 21 
A1BX5 H161 H5  H 0 0 N N N N N N 15.839 -22.475 3.110 -6.518 1.339  -0.214 H161 A1BX5 22 
A1BX5 H171 H6  H 0 0 N N N N N N 18.429 -22.964 2.825 -5.374 -0.756 0.933  H171 A1BX5 23 
A1BX5 H042 H7  H 0 0 N N N N N N 21.997 -25.111 5.733 -0.289 -2.442 0.216  H042 A1BX5 24 
A1BX5 H041 H8  H 0 0 N N N N N N 21.458 -25.733 7.330 -0.079 -1.506 1.716  H041 A1BX5 25 
A1BX5 H081 H9  H 0 0 N N N N N N 22.485 -31.207 6.979 4.022  1.099  1.911  H081 A1BX5 26 
A1BX5 H093 H10 H 0 0 N N N N N N 22.851 -31.766 4.602 6.279  1.363  0.919  H093 A1BX5 27 
A1BX5 H092 H11 H 0 0 N N N N N N 24.473 -30.999 4.682 5.730  -0.327 0.817  H092 A1BX5 28 
A1BX5 H091 H12 H 0 0 N N N N N N 24.116 -32.453 5.675 5.676  0.715  -0.625 H091 A1BX5 29 
A1BX5 H031 H13 H 0 0 N N N N N N 19.185 -26.019 6.199 -0.929 0.256  -0.321 H031 A1BX5 30 
A1BX5 H151 H14 H 0 0 N N N N N N 15.233 -23.258 5.425 -4.615 2.637  -1.299 H151 A1BX5 31 
# 
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 
A1BX5 C02 O01  DOUB N N 1  
A1BX5 C04 N03  SING N N 2  
A1BX5 C05 C04  SING N N 3  
A1BX5 N06 C05  DOUB Y N 4  
A1BX5 C07 N06  SING Y N 5  
A1BX5 C09 C08  SING N N 6  
A1BX5 C10 C08  SING N N 7  
A1BX5 C08 C07  SING N N 8  
A1BX5 C11 C07  DOUB Y N 9  
A1BX5 S12 C11  SING Y N 10 
A1BX5 N03 C02  SING N N 11 
A1BX5 C13 C02  SING N N 12 
A1BX5 N14 C13  DOUB Y N 13 
A1BX5 N15 N14  SING Y N 14 
A1BX5 C16 N15  SING Y N 15 
A1BX5 C17 C16  DOUB Y N 16 
A1BX5 C05 S12  SING Y N 17 
A1BX5 C13 C17  SING Y N 18 
A1BX5 C10 H102 SING N N 19 
A1BX5 C10 H103 SING N N 20 
A1BX5 C10 H101 SING N N 21 
A1BX5 C11 H111 SING N N 22 
A1BX5 C16 H161 SING N N 23 
A1BX5 C17 H171 SING N N 24 
A1BX5 C04 H042 SING N N 25 
A1BX5 C04 H041 SING N N 26 
A1BX5 C08 H081 SING N N 27 
A1BX5 C09 H093 SING N N 28 
A1BX5 C09 H092 SING N N 29 
A1BX5 C09 H091 SING N N 30 
A1BX5 N03 H031 SING N N 31 
A1BX5 N15 H151 SING N N 32 
# 
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 
A1BX5 SMILES           ACDLabs              14.52   "O=C(NCc1nc(cs1)C(C)C)c1cc[NH]n1"                                                                           
A1BX5 InChI            InChI                1.06    "InChI=1S/C11H14N4OS/c1-7(2)9-6-17-10(14-9)5-12-11(16)8-3-4-13-15-8/h3-4,6-7H,5H2,1-2H3,(H,12,16)(H,13,15)" 
A1BX5 InChIKey         InChI                1.06    DSTUBGXRLPKGTH-UHFFFAOYSA-N                                                                                 
A1BX5 SMILES_CANONICAL CACTVS               3.385   "CC(C)c1csc(CNC(=O)c2cc[nH]n2)n1"                                                                           
A1BX5 SMILES           CACTVS               3.385   "CC(C)c1csc(CNC(=O)c2cc[nH]n2)n1"                                                                           
A1BX5 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)c1csc(n1)CNC(=O)c2cc[nH]n2"                                                                           
A1BX5 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)c1csc(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 
A1BX5 "SYSTEMATIC NAME" ACDLabs              14.52   "N-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-1H-pyrazole-3-carboxamide"     
A1BX5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(4-propan-2-yl-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 
A1BX5 "Create component" 2025-02-25 RCSB 
A1BX5 "Initial release"  2025-12-03 RCSB 
# 
