data_A1AY7
# 
_chem_comp.id                                    A1AY7 
_chem_comp.name                                  "(3-methyl-5-phenyl-1,2-oxazol-4-yl)methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H11 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-11 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        189.211 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AY7 
_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        7HBX 
_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 
A1AY7 N1   N1  N 0 1 Y N N N N N 9.428 34.484 25.742 2.099  -1.696 -0.427 N1   A1AY7 1  
A1AY7 C2   C1  C 0 1 Y N N N N N 8.377 35.087 26.230 2.499  -0.541 0.025  C2   A1AY7 2  
A1AY7 C4   C2  C 0 1 Y N N N N N 6.968 32.054 24.736 -1.132 -0.321 -0.043 C4   A1AY7 3  
A1AY7 C5   C3  C 0 1 Y N N N N N 7.722 31.105 24.046 -2.016 -1.248 0.511  C5   A1AY7 4  
A1AY7 C6   C4  C 0 1 Y N N N N N 7.116 29.985 23.507 -3.367 -0.970 0.550  C6   A1AY7 5  
A1AY7 C3   C5  C 0 1 Y N N N N N 7.610 33.235 25.304 0.316  -0.615 -0.093 C3   A1AY7 6  
A1AY7 C1   C6  C 0 1 N N N N N N 8.527 36.397 26.936 3.925  -0.105 0.247  C1   A1AY7 7  
A1AY7 C8   C7  C 0 1 Y N N N N N 5.004 30.719 24.326 -2.974 1.148  -0.507 C8   A1AY7 8  
A1AY7 C11  C8  C 0 1 N N N N N N 5.833 34.739 26.397 1.244  1.630  0.791  C11  A1AY7 9  
A1AY7 C10  C9  C 0 1 Y N N N N N 7.222 34.361 25.987 1.338  0.222  0.264  C10  A1AY7 10 
A1AY7 C9   C10 C 0 1 Y N N N N N 5.597 31.844 24.869 -1.621 0.882  -0.553 C9   A1AY7 11 
A1AY7 C7   C11 C 0 1 Y N N N N N 5.761 29.792 23.648 -3.846 0.225  0.043  C7   A1AY7 12 
A1AY7 O1   O1  O 0 1 Y N N N N N 8.954 33.297 25.148 0.894  -1.759 -0.500 O1   A1AY7 13 
A1AY7 O2   O2  O 0 1 N N N N N N 5.752 35.326 27.687 1.399  2.554  -0.288 O2   A1AY7 14 
A1AY7 H5   H1  H 0 1 N N N N N N 8.787 31.246 23.932 -1.644 -2.181 0.907  H5   A1AY7 15 
A1AY7 H6   H2  H 0 1 N N N N N N 7.709 29.258 22.973 -4.053 -1.687 0.978  H6   A1AY7 16 
A1AY7 H12  H3  H 0 1 N N N N N N 9.587 36.690 26.945 4.308  0.361  -0.661 H12  A1AY7 17 
A1AY7 H13  H4  H 0 1 N N N N N N 7.939 37.165 26.413 3.962  0.611  1.067  H13  A1AY7 18 
A1AY7 H11  H5  H 0 1 N N N N N N 8.165 36.300 27.970 4.536  -0.974 0.495  H11  A1AY7 19 
A1AY7 H8   H6  H 0 1 N N N N N N 3.940 30.567 24.435 -3.354 2.079  -0.901 H8   A1AY7 20 
A1AY7 H112 H7  H 0 0 N N N N N N 5.440 35.459 25.664 0.271  1.779  1.259  H112 A1AY7 21 
A1AY7 H113 H8  H 0 0 N N N N N N 5.211 33.832 26.390 2.030  1.796  1.527  H113 A1AY7 22 
A1AY7 H9   H9  H 0 1 N N N N N N 4.993 32.565 25.400 -0.942 1.604  -0.982 H9   A1AY7 23 
A1AY7 H7   H10 H 0 1 N N N N N N 5.293 28.914 23.227 -4.904 0.438  0.075  H7   A1AY7 24 
A1AY7 H2   H11 H 0 1 N N N N N N 4.847 35.540 27.882 1.350  3.482  -0.022 H2   A1AY7 25 
# 
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 
A1AY7 C1  C2   SING N N 1  
A1AY7 C2  N1   DOUB Y N 2  
A1AY7 C2  C10  SING Y N 3  
A1AY7 N1  O1   SING Y N 4  
A1AY7 O1  C3   SING Y N 5  
A1AY7 C3  C4   SING N N 6  
A1AY7 C3  C10  DOUB Y N 7  
A1AY7 C4  C5   DOUB Y N 8  
A1AY7 C4  C9   SING Y N 9  
A1AY7 C5  C6   SING Y N 10 
A1AY7 C6  C7   DOUB Y N 11 
A1AY7 C7  C8   SING Y N 12 
A1AY7 C8  C9   DOUB Y N 13 
A1AY7 C10 C11  SING N N 14 
A1AY7 C11 O2   SING N N 15 
A1AY7 C5  H5   SING N N 16 
A1AY7 C6  H6   SING N N 17 
A1AY7 C1  H12  SING N N 18 
A1AY7 C1  H13  SING N N 19 
A1AY7 C1  H11  SING N N 20 
A1AY7 C8  H8   SING N N 21 
A1AY7 C11 H112 SING N N 22 
A1AY7 C11 H113 SING N N 23 
A1AY7 C9  H9   SING N N 24 
A1AY7 C7  H7   SING N N 25 
A1AY7 O2  H2   SING N N 26 
# 
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 
A1AY7 SMILES           ACDLabs              12.01 "OCc1c(onc1C)c1ccccc1"                                                      
A1AY7 InChI            InChI                1.06  "InChI=1S/C11H11NO2/c1-8-10(7-13)11(14-12-8)9-5-3-2-4-6-9/h2-6,13H,7H2,1H3" 
A1AY7 InChIKey         InChI                1.06  KVWBXAICROMJFG-UHFFFAOYSA-N                                                 
A1AY7 SMILES_CANONICAL CACTVS               3.385 "Cc1noc(c1CO)c2ccccc2"                                                      
A1AY7 SMILES           CACTVS               3.385 "Cc1noc(c1CO)c2ccccc2"                                                      
A1AY7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(on1)c2ccccc2)CO"                                                    
A1AY7 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(on1)c2ccccc2)CO"                                                    
# 
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 
A1AY7 "SYSTEMATIC NAME" ACDLabs              12.01 "(3-methyl-5-phenyl-1,2-oxazol-4-yl)methanol" 
A1AY7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3-methyl-5-phenyl-1,2-oxazol-4-yl)methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AY7 "Create component" 2024-07-11 RCSB 
A1AY7 "Initial release"  2025-03-26 RCSB 
# 
