data_A1JDY
# 
_chem_comp.id                                    A1JDY 
_chem_comp.name                                  4-hydroxypyridazine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H4 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         pyridazin-4-ol 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-23 
_chem_comp.pdbx_modified_date                    2025-11-14 
_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                        96.087 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JDY 
_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        9RAV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JDY C1   C1 C 0 1 Y N N N N N -12.005 -6.675 -59.517 0.203  1.211  -0.012 C1   A1JDY 1  
A1JDY C13  C2 C 0 1 Y N N N N N -12.583 -8.319 -57.816 0.200  -1.176 -0.011 C13  A1JDY 2  
A1JDY N    N1 N 0 1 Y N N N N N -12.246 -8.963 -60.019 -1.775 -0.041 0.010  N    A1JDY 3  
A1JDY C    C3 C 0 1 Y N N N N N -12.319 -6.975 -58.169 0.920  0.015  -0.021 C    A1JDY 4  
A1JDY O    O1 O 0 1 N N N N N N -12.365 -5.962 -57.205 2.278  0.013  -0.040 O    A1JDY 5  
A1JDY C12  C4 C 0 1 Y N N N N N -11.992 -7.741 -60.420 -1.179 1.137  0.007  C12  A1JDY 6  
A1JDY N1   N2 N 0 1 Y N N N N N -12.522 -9.248 -58.739 -1.118 -1.143 0.007  N1   A1JDY 7  
A1JDY H11  H1 H 0 1 N N N N N N -11.785 -5.666 -59.833 0.709  2.165  -0.014 H11  A1JDY 8  
A1JDY H131 H2 H 0 0 N N N N N N -12.832 -8.577 -56.797 0.718  -2.123 -0.014 H131 A1JDY 9  
A1JDY HO1  H3 H 0 1 N N N N N N -12.589 -6.337 -56.361 2.683  0.013  0.838  HO1  A1JDY 10 
A1JDY H121 H4 H 0 0 N N N N N N -11.770 -7.556 -61.461 -1.769 2.042  0.019  H121 A1JDY 11 
# 
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 
A1JDY N   C12  DOUB Y N 1  
A1JDY N   N1   SING Y N 2  
A1JDY C   O    SING N N 3  
A1JDY C   C1   DOUB Y N 4  
A1JDY C   C13  SING Y N 5  
A1JDY C1  C12  SING Y N 6  
A1JDY C13 N1   DOUB Y N 7  
A1JDY C1  H11  SING N N 8  
A1JDY C13 H131 SING N N 9  
A1JDY O   HO1  SING N N 10 
A1JDY C12 H121 SING N N 11 
# 
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 
A1JDY InChI            InChI                1.06  "InChI=1S/C4H4N2O/c7-4-1-2-5-6-3-4/h1-3H,(H,5,7)" 
A1JDY InChIKey         InChI                1.06  VHVUTJZQFZBIRR-UHFFFAOYSA-N                       
A1JDY SMILES_CANONICAL CACTVS               3.385 Oc1ccnnc1                                         
A1JDY SMILES           CACTVS               3.385 Oc1ccnnc1                                         
A1JDY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 c1cnncc1O                                         
A1JDY SMILES           "OpenEye OEToolkits" 2.0.7 c1cnncc1O                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1JDY 
_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        pyridazin-4-ol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JDY "Create component" 2025-05-23 PDBE 
A1JDY "Initial release"  2025-11-19 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1JDY 
_pdbx_chem_comp_synonyms.name         pyridazin-4-ol 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
