data_A1CYB
# 
_chem_comp.id                                    A1CYB 
_chem_comp.name                                  "3-ethyl-5-methyl-4-[(3-methyl-1H-pyrazol-1-yl)methyl]-1,2-oxazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H15 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-10-10 
_chem_comp.pdbx_modified_date                    2025-12-05 
_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                        205.256 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CYB 
_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        13SD 
_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 
A1CYB C1  C1  C 0 1 N N N N N N -20.248 9.558  15.414 -3.121 2.415  0.209  C1  A1CYB 1  
A1CYB C2  C2  C 0 1 N N N N N N -19.126 9.913  14.459 -2.057 1.838  -0.727 C2  A1CYB 2  
A1CYB C3  C3  C 0 1 Y N N N N N -19.084 9.060  13.222 -1.924 0.357  -0.485 C3  A1CYB 3  
A1CYB N1  N1  N 0 1 Y N N N N N -19.856 8.021  13.064 -2.586 -0.594 -1.078 N1  A1CYB 4  
A1CYB O1  O1  O 0 1 Y N N N N N -19.591 7.516  11.764 -2.260 -1.685 -0.672 O1  A1CYB 5  
A1CYB C4  C4  C 0 1 Y N N N N N -18.579 8.233  11.227 -1.312 -1.596 0.271  C4  A1CYB 6  
A1CYB C5  C5  C 0 1 N N N N N N -18.159 7.854  9.857  -0.661 -2.740 1.006  C5  A1CYB 7  
A1CYB C6  C6  C 0 1 Y N N N N N -18.235 9.214  12.110 -1.050 -0.277 0.428  C6  A1CYB 8  
A1CYB C7  C7  C 0 1 N N N N N N -17.210 10.287 11.919 -0.062 0.367  1.366  C7  A1CYB 9  
A1CYB N2  N2  N 0 1 Y N N N N N -16.057 10.175 12.814 1.234  0.498  0.696  N2  A1CYB 10 
A1CYB C8  C8  C 0 1 Y N N N N N -15.491 11.147 13.554 1.941  1.638  0.549  C8  A1CYB 11 
A1CYB C9  C9  C 0 1 Y N N N N N -14.360 10.643 14.114 3.076  1.337  -0.123 C9  A1CYB 12 
A1CYB C10 C10 C 0 1 Y N N N N N -14.272 9.325  13.645 3.063  -0.035 -0.396 C10 A1CYB 13 
A1CYB C11 C11 C 0 1 N N N N N N -13.209 8.314  13.936 4.135  -0.801 -1.128 C11 A1CYB 14 
A1CYB N3  N3  N 0 1 Y N N N N N -15.292 9.042  12.834 1.962  -0.540 0.100  N3  A1CYB 15 
A1CYB H1  H1  H 0 1 N N N N N N -20.210 10.224 16.289 -4.077 1.928  0.016  H1  A1CYB 16 
A1CYB H2  H2  H 0 1 N N N N N N -21.215 9.678  14.904 -2.826 2.241  1.244  H2  A1CYB 17 
A1CYB H3  H3  H 0 1 N N N N N N -20.133 8.515  15.743 -3.217 3.486  0.033  H3  A1CYB 18 
A1CYB H4  H4  H 0 1 N N N N N N -18.170 9.799  14.991 -2.351 2.012  -1.763 H4  A1CYB 19 
A1CYB H5  H5  H 0 1 N N N N N N -19.252 10.962 14.152 -1.101 2.325  -0.535 H5  A1CYB 20 
A1CYB H6  H6  H 0 1 N N N N N N -18.776 7.015  9.503  -1.080 -3.683 0.655  H6  A1CYB 21 
A1CYB H7  H7  H 0 1 N N N N N N -18.288 8.714  9.183  0.413  -2.728 0.818  H7  A1CYB 22 
A1CYB H8  H8  H 0 1 N N N N N N -17.101 7.552  9.868  -0.844 -2.635 2.075  H8  A1CYB 23 
A1CYB H9  H9  H 0 1 N N N N N N -16.848 10.239 10.881 -0.424 1.355  1.653  H9  A1CYB 24 
A1CYB H10 H10 H 0 1 N N N N N N -17.691 11.260 12.095 0.051  -0.251 2.257  H10 A1CYB 25 
A1CYB H11 H11 H 0 1 N N N N N N -15.869 12.151 13.680 1.652  2.617  0.903  H11 A1CYB 26 
A1CYB H12 H12 H 0 1 N N N N N N -13.675 11.150 14.778 3.854  2.032  -0.400 H12 A1CYB 27 
A1CYB H13 H13 H 0 1 N N N N N N -13.429 7.383  13.392 4.872  -1.167 -0.414 H13 A1CYB 28 
A1CYB H14 H14 H 0 1 N N N N N N -12.233 8.705  13.613 3.685  -1.645 -1.651 H14 A1CYB 29 
A1CYB H15 H15 H 0 1 N N N N N N -13.183 8.110  15.017 4.622  -0.144 -1.849 H15 A1CYB 30 
# 
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 
A1CYB C5  C4  SING N N 1  
A1CYB C4  O1  SING Y N 2  
A1CYB C4  C6  DOUB Y N 3  
A1CYB O1  N1  SING Y N 4  
A1CYB C7  C6  SING N N 5  
A1CYB C7  N2  SING N N 6  
A1CYB C6  C3  SING Y N 7  
A1CYB N2  N3  SING Y N 8  
A1CYB N2  C8  SING Y N 9  
A1CYB N3  C10 DOUB Y N 10 
A1CYB N1  C3  DOUB Y N 11 
A1CYB C3  C2  SING N N 12 
A1CYB C8  C9  DOUB Y N 13 
A1CYB C10 C11 SING N N 14 
A1CYB C10 C9  SING Y N 15 
A1CYB C2  C1  SING N N 16 
A1CYB C1  H1  SING N N 17 
A1CYB C1  H2  SING N N 18 
A1CYB C1  H3  SING N N 19 
A1CYB C2  H4  SING N N 20 
A1CYB C2  H5  SING N N 21 
A1CYB C5  H6  SING N N 22 
A1CYB C5  H7  SING N N 23 
A1CYB C5  H8  SING N N 24 
A1CYB C7  H9  SING N N 25 
A1CYB C7  H10 SING N N 26 
A1CYB C8  H11 SING N N 27 
A1CYB C9  H12 SING N N 28 
A1CYB C11 H13 SING N N 29 
A1CYB C11 H14 SING N N 30 
A1CYB C11 H15 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 
A1CYB SMILES           ACDLabs              14.52   "CCc1noc(C)c1Cn1ccc(C)n1"                                                         
A1CYB InChI            InChI                1.06    "InChI=1S/C11H15N3O/c1-4-11-10(9(3)15-13-11)7-14-6-5-8(2)12-14/h5-6H,4,7H2,1-3H3" 
A1CYB InChIKey         InChI                1.06    ONVCGJKKLHRQQB-UHFFFAOYSA-N                                                       
A1CYB SMILES_CANONICAL CACTVS               3.385   "CCc1noc(C)c1Cn2ccc(C)n2"                                                         
A1CYB SMILES           CACTVS               3.385   "CCc1noc(C)c1Cn2ccc(C)n2"                                                         
A1CYB SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCc1c(c(on1)C)Cn2ccc(n2)C"                                                       
A1CYB SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCc1c(c(on1)C)Cn2ccc(n2)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 
A1CYB "SYSTEMATIC NAME" ACDLabs              14.52   "3-ethyl-5-methyl-4-[(3-methyl-1H-pyrazol-1-yl)methyl]-1,2-oxazole" 
A1CYB "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-ethyl-5-methyl-4-[(3-methylpyrazol-1-yl)methyl]-1,2-oxazole"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CYB "Create component" 2025-10-10 RCSB 
A1CYB "Initial release"  2025-12-10 RCSB 
# 
