data_A1EHP
# 
_chem_comp.id                                    A1EHP 
_chem_comp.name                                  "(3,5-dimethyl-1,2-oxazol-4-yl)methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H9 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-11 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        127.141 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EHP 
_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        9KXQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EHP N1 N1 N 0 1 Y N N N N N -29.900 28.770 26.336 -1.829 0.404  0.219  N1 A1EHP 1  
A1EHP C4 C1 C 0 1 N N N N N N -32.858 29.390 28.347 0.151  -2.530 -0.138 C4 A1EHP 2  
A1EHP C5 C2 C 0 1 Y N N N N N -30.318 30.030 28.130 0.264  0.025  -0.236 C5 A1EHP 3  
A1EHP C6 C3 C 0 1 N N N N N N -30.098 30.964 29.272 1.723  0.206  -0.567 C6 A1EHP 4  
A1EHP C1 C4 C 0 1 N N N N N N -27.923 29.968 27.062 -0.514 2.516  -0.135 C1 A1EHP 5  
A1EHP C2 C5 C 0 1 Y N N N N N -29.367 29.606 27.186 -0.716 1.026  -0.047 C2 A1EHP 6  
A1EHP C3 C6 C 0 1 Y N N N N N -31.482 29.404 27.796 -0.411 -1.135 -0.052 C3 A1EHP 7  
A1EHP O1 O1 O 0 1 Y N N N N N -31.261 28.634 26.708 -1.679 -0.796 0.221  O1 A1EHP 8  
A1EHP O2 O2 O 0 1 N N N N N N -30.264 32.326 28.913 2.478  0.302  0.642  O2 A1EHP 9  
A1EHP H1 H1 H 0 1 N N N N N N -33.489 28.721 27.743 0.511  -2.838 0.844  H1 A1EHP 10 
A1EHP H2 H2 H 0 1 N N N N N N -32.833 29.030 29.386 -0.627 -3.216 -0.471 H2 A1EHP 11 
A1EHP H3 H3 H 0 1 N N N N N N -33.273 30.408 28.321 0.978  -2.545 -0.849 H3 A1EHP 12 
A1EHP H4 H4 H 0 1 N N N N N N -30.818 30.721 30.068 2.073  -0.647 -1.147 H4 A1EHP 13 
A1EHP H5 H5 H 0 1 N N N N N N -29.074 30.823 29.648 1.853  1.119  -1.150 H5 A1EHP 14 
A1EHP H6 H6 H 0 1 N N N N N N -27.483 29.436 26.205 -0.242 2.905  0.846  H6 A1EHP 15 
A1EHP H7 H7 H 0 1 N N N N N N -27.829 31.053 26.907 0.283  2.733  -0.846 H7 A1EHP 16 
A1EHP H8 H8 H 0 1 N N N N N N -27.393 29.682 27.982 -1.438 2.989  -0.470 H8 A1EHP 17 
A1EHP H9 H9 H 0 1 N N N N N N -30.113 32.875 29.673 3.428  0.420  0.505  H9 A1EHP 18 
# 
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 
A1EHP N1 O1 SING Y N 1  
A1EHP N1 C2 DOUB Y N 2  
A1EHP O1 C3 SING Y N 3  
A1EHP C1 C2 SING N N 4  
A1EHP C2 C5 SING Y N 5  
A1EHP C3 C5 DOUB Y N 6  
A1EHP C3 C4 SING N N 7  
A1EHP C5 C6 SING N N 8  
A1EHP O2 C6 SING N N 9  
A1EHP C4 H1 SING N N 10 
A1EHP C4 H2 SING N N 11 
A1EHP C4 H3 SING N N 12 
A1EHP C6 H4 SING N N 13 
A1EHP C6 H5 SING N N 14 
A1EHP C1 H6 SING N N 15 
A1EHP C1 H7 SING N N 16 
A1EHP C1 H8 SING N N 17 
A1EHP O2 H9 SING N N 18 
# 
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 
A1EHP InChI            InChI                1.06  "InChI=1S/C6H9NO2/c1-4-6(3-8)5(2)9-7-4/h8H,3H2,1-2H3" 
A1EHP InChIKey         InChI                1.06  JISPGFYJPXGNBY-UHFFFAOYSA-N                           
A1EHP SMILES_CANONICAL CACTVS               3.385 "Cc1onc(C)c1CO"                                       
A1EHP SMILES           CACTVS               3.385 "Cc1onc(C)c1CO"                                       
A1EHP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(on1)C)CO"                                     
A1EHP SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(on1)C)CO"                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1EHP 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(3,5-dimethyl-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 
A1EHP "Create component" 2024-12-11 PDBC 
A1EHP "Initial release"  2025-08-27 RCSB 
# 
