data_A1BZQ
# 
_chem_comp.id                                    A1BZQ 
_chem_comp.name                                  "N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylpropanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H18 N2 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-11 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        226.338 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BZQ 
_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        7I2E 
_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 
A1BZQ N1  N1  N 0 1 Y N N N N N -19.433 -46.110 -21.487 3.134  -0.364 0.790  N1  A1BZQ 1  
A1BZQ C4  C1  C 0 1 N N S N N N -21.317 -45.296 -18.324 -0.275 -0.973 -0.446 C4  A1BZQ 2  
A1BZQ C5  C2  C 0 1 N N N N N N -20.703 -44.045 -17.710 -0.284 -1.552 -1.862 C5  A1BZQ 3  
A1BZQ C6  C3  C 0 1 Y N N N N N -20.477 -45.836 -19.441 1.100  -0.445 -0.128 C6  A1BZQ 4  
A1BZQ C7  C4  C 0 1 Y N N N N N -19.050 -47.192 -20.874 3.241  0.742  0.134  C7  A1BZQ 5  
A1BZQ C8  C5  C 0 1 N N N N N N -18.167 -48.223 -21.493 4.454  1.635  0.141  C8  A1BZQ 6  
A1BZQ C10 C6  C 0 1 N N N N N N -20.734 -44.037 -21.227 1.739  -2.330 1.380  C10 A1BZQ 7  
A1BZQ N   N2  N 0 1 N N N N N N -21.462 -46.329 -17.314 -1.249 0.117  -0.357 N   A1BZQ 8  
A1BZQ C   C7  C 0 1 N N N N N N -22.645 -49.582 -16.726 -4.931 0.391  0.293  C   A1BZQ 9  
A1BZQ O   O1  O 0 1 N N N N N N -23.383 -47.143 -18.155 -2.902 -1.302 0.061  O   A1BZQ 10 
A1BZQ C1  C8  C 0 1 N N N N N N -22.518 -48.183 -16.171 -3.546 0.967  -0.007 C1  A1BZQ 11 
A1BZQ C2  C9  C 0 1 N N N N N N -23.633 -47.844 -15.202 -3.138 1.926  1.113  C2  A1BZQ 12 
A1BZQ C3  C10 C 0 1 N N N N N N -22.497 -47.173 -17.307 -2.543 -0.154 -0.099 C3  A1BZQ 13 
A1BZQ C9  C11 C 0 1 Y N N N N N -20.236 -45.335 -20.684 2.000  -1.026 0.672  C9  A1BZQ 14 
A1BZQ S   S1  S 0 1 Y N N N N N -19.650 -47.354 -19.256 1.806  1.047  -0.745 S   A1BZQ 15 
A1BZQ H8  H1  H 0 1 N N N N N N -22.309 -45.036 -18.723 -0.538 -1.754 0.267  H8  A1BZQ 16 
A1BZQ H11 H2  H 0 1 N N N N N N -20.598 -43.270 -18.483 0.440  -2.363 -1.928 H11 A1BZQ 17 
A1BZQ H10 H3  H 0 1 N N N N N N -21.355 -43.674 -16.905 -1.279 -1.934 -2.092 H10 A1BZQ 18 
A1BZQ H9  H4  H 0 1 N N N N N N -19.713 -44.287 -17.297 -0.021 -0.771 -2.576 H9  A1BZQ 19 
A1BZQ H13 H5  H 0 1 N N N N N N -17.991 -49.036 -20.773 5.130  1.337  -0.660 H13 A1BZQ 20 
A1BZQ H12 H6  H 0 1 N N N N N N -18.652 -48.629 -22.393 4.145  2.669  -0.011 H12 A1BZQ 21 
A1BZQ H14 H7  H 0 1 N N N N N N -17.206 -47.764 -21.770 4.965  1.546  1.100  H14 A1BZQ 22 
A1BZQ H16 H8  H 0 1 N N N N N N -20.355 -43.897 -22.250 1.293  -2.131 2.355  H16 A1BZQ 23 
A1BZQ H15 H9  H 0 1 N N N N N N -21.834 -44.044 -21.241 1.057  -2.937 0.785  H15 A1BZQ 24 
A1BZQ H17 H10 H 0 1 N N N N N N -20.381 -43.213 -20.589 2.679  -2.865 1.514  H17 A1BZQ 25 
A1BZQ H7  H11 H 0 1 N N N N N N -20.765 -46.411 -16.601 -0.963 1.035  -0.485 H7  A1BZQ 26 
A1BZQ H1  H12 H 0 1 N N N N N N -21.815 -49.778 -17.421 -4.902 -0.149 1.240  H1  A1BZQ 27 
A1BZQ H   H13 H 0 1 N N N N N N -22.611 -50.308 -15.901 -5.655 1.202  0.359  H   A1BZQ 28 
A1BZQ H2  H14 H 0 1 N N N N N N -23.602 -49.679 -17.260 -5.221 -0.292 -0.506 H2  A1BZQ 29 
A1BZQ H3  H15 H 0 1 N N N N N N -21.562 -48.112 -15.632 -3.574 1.507  -0.954 H3  A1BZQ 30 
A1BZQ H6  H16 H 0 1 N N N N N N -23.495 -46.819 -14.828 -2.151 2.336  0.899  H6  A1BZQ 31 
A1BZQ H4  H17 H 0 1 N N N N N N -24.602 -47.919 -15.717 -3.863 2.737  1.179  H4  A1BZQ 32 
A1BZQ H5  H18 H 0 1 N N N N N N -23.611 -48.548 -14.357 -3.109 1.386  2.060  H5  A1BZQ 33 
# 
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 
A1BZQ C   C1  SING N N 1  
A1BZQ C2  C1  SING N N 2  
A1BZQ C1  C3  SING N N 3  
A1BZQ C3  O   DOUB N N 4  
A1BZQ N   C3  SING N N 5  
A1BZQ C4  N   SING N N 6  
A1BZQ C5  C4  SING N N 7  
A1BZQ C6  C4  SING N N 8  
A1BZQ C6  S   SING Y N 9  
A1BZQ S   C7  SING Y N 10 
A1BZQ C8  C7  SING N N 11 
A1BZQ C7  N1  DOUB Y N 12 
A1BZQ N1  C9  SING Y N 13 
A1BZQ C9  C6  DOUB Y N 14 
A1BZQ C10 C9  SING N N 15 
A1BZQ C4  H8  SING N N 16 
A1BZQ C5  H11 SING N N 17 
A1BZQ C5  H10 SING N N 18 
A1BZQ C5  H9  SING N N 19 
A1BZQ C8  H13 SING N N 20 
A1BZQ C8  H12 SING N N 21 
A1BZQ C8  H14 SING N N 22 
A1BZQ C10 H16 SING N N 23 
A1BZQ C10 H15 SING N N 24 
A1BZQ C10 H17 SING N N 25 
A1BZQ N   H7  SING N N 26 
A1BZQ C   H1  SING N N 27 
A1BZQ C   H   SING N N 28 
A1BZQ C   H2  SING N N 29 
A1BZQ C1  H3  SING N N 30 
A1BZQ C2  H6  SING N N 31 
A1BZQ C2  H4  SING N N 32 
A1BZQ C2  H5  SING N N 33 
# 
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 
A1BZQ SMILES           ACDLabs              14.52   "Cc1nc(C)sc1C(C)NC(=O)C(C)C"                                                        
A1BZQ InChI            InChI                1.06    "InChI=1S/C11H18N2OS/c1-6(2)11(14)13-8(4)10-7(3)12-9(5)15-10/h6,8H,1-5H3,(H,13,14)" 
A1BZQ InChIKey         InChI                1.06    ZECWVBZTKUPZEE-UHFFFAOYSA-N                                                         
A1BZQ SMILES_CANONICAL CACTVS               3.385   "CC(C)C(=O)N[C@@H](C)c1sc(C)nc1C"                                                   
A1BZQ SMILES           CACTVS               3.385   "CC(C)C(=O)N[CH](C)c1sc(C)nc1C"                                                     
A1BZQ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c(sc(n1)C)[C@H](C)NC(=O)C(C)C"                                                  
A1BZQ SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c(sc(n1)C)C(C)NC(=O)C(C)C"                                                      
# 
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 
A1BZQ "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(1R)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methylpropanamide"        
A1BZQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(1~{S})-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BZQ "Create component" 2025-03-11 RCSB 
A1BZQ "Initial release"  2025-04-02 RCSB 
# 
