data_A1AJZ
# 
_chem_comp.id                                    A1AJZ 
_chem_comp.name                                  "4-(2-hydroxyethyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H10 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-03 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        142.156 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AJZ 
_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        7H24 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AJZ N1 N1  N 0 1 N N N N N N -9.878  4.954 -16.373 2.186  0.748  0.286  N1 A1AJZ 1  
A1AJZ C4 C1  C 0 1 N N N N N N -7.491  6.659 -18.605 -1.276 -0.062 -0.695 C4 A1AJZ 2  
A1AJZ C5 C2  C 0 1 N N N N N N -6.897  5.638 -19.524 -2.165 0.074  0.542  C5 A1AJZ 3  
A1AJZ O  O1  O 0 1 N N N N N N -10.075 5.035 -18.650 0.567  2.290  -0.204 O  A1AJZ 4  
A1AJZ C2 C3  C 0 1 N N N N N N -9.474  5.320 -17.611 0.948  1.140  -0.076 C2 A1AJZ 5  
A1AJZ N  N2  N 0 1 N N N N N N -8.936  5.402 -15.452 2.199  -0.653 0.307  N  A1AJZ 6  
A1AJZ C3 C4  C 0 1 N N N N N N -8.216  6.045 -17.442 0.172  -0.025 -0.280 C3 A1AJZ 7  
A1AJZ C1 C5  C 0 1 N N N N N N -7.938  6.047 -16.079 0.956  -1.096 -0.047 C1 A1AJZ 8  
A1AJZ C  C6  C 0 1 N N N N N N -6.773  6.598 -15.322 0.533  -2.538 -0.153 C  A1AJZ 9  
A1AJZ O1 O2  O 0 1 N N N N N N -7.464  5.743 -20.818 -3.539 0.038  0.149  O1 A1AJZ 10 
A1AJZ H1 H1  H 0 1 N N N N N N -10.712 4.447 -16.156 2.934  1.330  0.492  H1 A1AJZ 11 
A1AJZ H5 H2  H 0 1 N N N N N N -8.201  7.275 -19.176 -1.487 -1.009 -1.192 H5 A1AJZ 12 
A1AJZ H6 H3  H 0 1 N N N N N N -6.682  7.296 -18.218 -1.479 0.761  -1.380 H6 A1AJZ 13 
A1AJZ H7 H4  H 0 1 N N N N N N -5.811  5.800 -19.591 -1.963 -0.749 1.228  H7 A1AJZ 14 
A1AJZ H8 H5  H 0 1 N N N N N N -7.094  4.633 -19.123 -1.954 1.020  1.039  H8 A1AJZ 15 
A1AJZ H  H6  H 0 1 N N N N N N -8.562  4.619 -14.956 2.960  -1.212 0.532  H  A1AJZ 16 
A1AJZ H2 H7  H 0 1 N N N N N N -6.077  7.084 -16.022 1.374  -3.184 0.097  H2 A1AJZ 17 
A1AJZ H4 H8  H 0 1 N N N N N N -7.129  7.336 -14.588 -0.289 -2.727 0.539  H4 A1AJZ 18 
A1AJZ H3 H9  H 0 1 N N N N N N -6.256  5.780 -14.799 0.205  -2.747 -1.171 H3 A1AJZ 19 
A1AJZ H9 H10 H 0 1 N N N N N N -7.077  5.089 -21.388 -4.161 0.119  0.884  H9 A1AJZ 20 
# 
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 
A1AJZ C  C1 SING N N 1  
A1AJZ C1 N  SING N N 2  
A1AJZ N  N1 SING N N 3  
A1AJZ N1 C2 SING N N 4  
A1AJZ C2 O  DOUB N N 5  
A1AJZ C3 C2 SING N N 6  
A1AJZ C1 C3 DOUB N N 7  
A1AJZ C4 C3 SING N N 8  
A1AJZ C5 C4 SING N N 9  
A1AJZ O1 C5 SING N N 10 
A1AJZ N1 H1 SING N N 11 
A1AJZ C4 H5 SING N N 12 
A1AJZ C4 H6 SING N N 13 
A1AJZ C5 H7 SING N N 14 
A1AJZ C5 H8 SING N N 15 
A1AJZ N  H  SING N N 16 
A1AJZ C  H2 SING N N 17 
A1AJZ C  H4 SING N N 18 
A1AJZ C  H3 SING N N 19 
A1AJZ O1 H9 SING N N 20 
# 
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 
A1AJZ SMILES           ACDLabs              12.01 "OCCC=1C(=O)NNC=1C"                                                    
A1AJZ InChI            InChI                1.06  "InChI=1S/C6H10N2O2/c1-4-5(2-3-9)6(10)8-7-4/h9H,2-3H2,1H3,(H2,7,8,10)" 
A1AJZ InChIKey         InChI                1.06  DJBJHPDVWKRAJB-UHFFFAOYSA-N                                            
A1AJZ SMILES_CANONICAL CACTVS               3.385 "CC1=C(CCO)C(=O)NN1"                                                   
A1AJZ SMILES           CACTVS               3.385 "CC1=C(CCO)C(=O)NN1"                                                   
A1AJZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=C(C(=O)NN1)CCO"                                                   
A1AJZ SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=C(C(=O)NN1)CCO"                                                   
# 
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 
A1AJZ "SYSTEMATIC NAME" ACDLabs              12.01 "4-(2-hydroxyethyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one" 
A1AJZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-(2-hydroxyethyl)-5-methyl-1,2-dihydropyrazol-3-one"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AJZ "Create component" 2024-04-03 RCSB 
A1AJZ "Initial release"  2024-05-08 RCSB 
# 
