data_A1EFF
# 
_chem_comp.id                                    A1EFF 
_chem_comp.name                                  "(2,5-dimethylpyrazol-3-yl)methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H10 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         57012-20-1 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-08 
_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                        126.156 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EFF 
_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        9KF0 
_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 
A1EFF N1  N1  N 0 1 Y N N N N N -39.273 17.837 24.280 -0.081 1.151  0.001  N1  A1EFF 1  
A1EFF C4  C1  C 0 1 Y N N N N N -38.388 16.800 24.297 0.605  -0.011 0.000  C4  A1EFF 2  
A1EFF C5  C2  C 0 1 N N N N N N -37.529 16.485 25.470 2.105  -0.157 -0.000 C5  A1EFF 3  
A1EFF C6  C3  C 0 1 N N N N N N -39.521 18.819 25.331 0.501  2.496  0.002  C6  A1EFF 4  
A1EFF C1  C4  C 0 1 N N N N N N -40.009 16.634 20.995 -2.876 -1.218 0.001  C1  A1EFF 5  
A1EFF C2  C5  C 0 1 Y N N N N N -39.489 16.884 22.377 -1.576 -0.457 0.001  C2  A1EFF 6  
A1EFF C3  C6  C 0 1 Y N N N N N -38.512 16.175 23.087 -0.296 -1.021 0.000  C3  A1EFF 7  
A1EFF N2  N2  N 0 1 Y N N N N N -39.960 17.901 23.096 -1.448 0.845  -0.005 N2  A1EFF 8  
A1EFF O1  O1  O 0 1 N N N N N N -36.160 16.813 25.277 2.448  -1.544 -0.001 O1  A1EFF 9  
A1EFF H1  H1  H 0 1 N N N N N N -37.903 17.050 26.337 2.516  0.319  -0.890 H1  A1EFF 10 
A1EFF H2  H2  H 0 1 N N N N N N -37.603 15.407 25.675 2.516  0.319  0.890  H2  A1EFF 11 
A1EFF H3  H3  H 0 1 N N N N N N -40.289 19.531 24.995 0.645  2.830  -1.026 H3  A1EFF 12 
A1EFF H4  H4  H 0 1 N N N N N N -39.870 18.305 26.238 -0.171 3.183  0.516  H4  A1EFF 13 
A1EFF H5  H5  H 0 1 N N N N N N -38.590 19.362 25.553 1.462  2.476  0.515  H5  A1EFF 14 
A1EFF H6  H6  H 0 1 N N N N N N -40.770 17.388 20.747 -3.190 -1.401 1.029  H6  A1EFF 15 
A1EFF H7  H7  H 0 1 N N N N N N -39.181 16.699 20.274 -3.639 -0.633 -0.512 H7  A1EFF 16 
A1EFF H8  H8  H 0 1 N N N N N N -40.458 15.631 20.948 -2.741 -2.169 -0.513 H8  A1EFF 17 
A1EFF H9  H9  H 0 1 N N N N N N -37.966 15.308 22.747 -0.066 -2.076 0.004  H9  A1EFF 18 
A1EFF H10 H10 H 0 1 N N N N N N -35.667 16.589 26.058 3.400  -1.714 -0.001 H10 A1EFF 19 
# 
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 
A1EFF C1 C2  SING N N 1  
A1EFF C2 C3  SING Y N 2  
A1EFF C2 N2  DOUB Y N 3  
A1EFF C3 C4  DOUB Y N 4  
A1EFF N2 N1  SING Y N 5  
A1EFF N1 C4  SING Y N 6  
A1EFF N1 C6  SING N N 7  
A1EFF C4 C5  SING N N 8  
A1EFF O1 C5  SING N N 9  
A1EFF C5 H1  SING N N 10 
A1EFF C5 H2  SING N N 11 
A1EFF C6 H3  SING N N 12 
A1EFF C6 H4  SING N N 13 
A1EFF C6 H5  SING N N 14 
A1EFF C1 H6  SING N N 15 
A1EFF C1 H7  SING N N 16 
A1EFF C1 H8  SING N N 17 
A1EFF C3 H9  SING N N 18 
A1EFF O1 H10 SING N N 19 
# 
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 
A1EFF InChI            InChI                1.06  "InChI=1S/C6H10N2O/c1-5-3-6(4-9)8(2)7-5/h3,9H,4H2,1-2H3" 
A1EFF InChIKey         InChI                1.06  GUJDKMVLHCJODO-UHFFFAOYSA-N                              
A1EFF SMILES_CANONICAL CACTVS               3.385 "Cn1nc(C)cc1CO"                                          
A1EFF SMILES           CACTVS               3.385 "Cn1nc(C)cc1CO"                                          
A1EFF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(n(n1)C)CO"                                        
A1EFF SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(n(n1)C)CO"                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1EFF 
_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        "(2,5-dimethylpyrazol-3-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 
A1EFF "Create component" 2024-11-08 PDBC 
A1EFF "Initial release"  2025-08-27 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EFF 
_pdbx_chem_comp_synonyms.name         57012-20-1 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
