data_A1BFQ
# 
_chem_comp.id                                    A1BFQ 
_chem_comp.name                                  "1,3-dimethyl-1H-pyrazolo[3,4-d]pyridazin-7-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H8 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-04 
_chem_comp.pdbx_modified_date                    2024-11-22 
_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                        164.165 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BFQ 
_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        7HN3 
_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 
A1BFQ N1 N1 N 0 1 Y N N N N N -47.148 -5.647 -28.604 1.775  -1.175 0.000  N1 A1BFQ 1  
A1BFQ N3 N2 N 0 1 Y N N N N N -42.612 -5.700 -29.051 -1.985 1.307  -0.012 N3 A1BFQ 2  
A1BFQ C4 C1 C 0 1 Y N N N N N -44.977 -5.801 -29.168 -0.296 -0.321 -0.008 C4 A1BFQ 3  
A1BFQ C5 C2 C 0 1 Y N N N N N -43.702 -6.008 -29.738 -1.650 0.029  -0.014 C5 A1BFQ 4  
A1BFQ C6 C3 C 0 1 Y N N N N N -43.866 -4.990 -27.204 0.176  2.041  0.001  C6 A1BFQ 5  
A1BFQ C7 C4 C 0 1 Y N N N N N -45.053 -5.289 -27.871 0.654  0.723  -0.000 C7 A1BFQ 6  
A1BFQ C1 C5 C 0 1 N N N N N N -47.094 -4.728 -26.323 3.248  0.848  0.015  C1 A1BFQ 7  
A1BFQ C2 C6 C 0 1 Y N N N N N -46.440 -5.205 -27.576 1.929  0.119  0.005  C2 A1BFQ 8  
A1BFQ C3 C7 C 0 1 N N N N N N -46.730 -6.525 -30.853 -0.162 -2.839 -0.015 C3 A1BFQ 9  
A1BFQ N2 N3 N 0 1 Y N N N N N -46.261 -6.015 -29.577 0.409  -1.490 -0.008 N2 A1BFQ 10 
A1BFQ N4 N4 N 0 1 Y N N N N N -42.701 -5.194 -27.794 -1.122 2.254  -0.005 N4 A1BFQ 11 
A1BFQ O1 O1 O 0 1 N N N N N N -43.548 -6.506 -30.966 -2.607 -0.933 -0.022 O1 A1BFQ 12 
A1BFQ H8 H1 H 0 1 N N N N N N -43.898 -4.590 -26.201 0.865  2.872  0.008  H8 A1BFQ 13 
A1BFQ H3 H2 H 0 1 N N N N N N -48.186 -4.813 -26.424 3.572  1.027  -1.010 H3 A1BFQ 14 
A1BFQ H2 H3 H 0 1 N N N N N N -46.755 -5.342 -25.476 3.132  1.801  0.531  H2 A1BFQ 15 
A1BFQ H1 H4 H 0 1 N N N N N N -46.823 -3.677 -26.145 3.993  0.243  0.531  H1 A1BFQ 16 
A1BFQ H6 H5 H 0 1 N N N N N N -47.830 -6.546 -30.858 -0.310 -3.176 1.011  H6 A1BFQ 17 
A1BFQ H4 H6 H 0 1 N N N N N N -46.372 -5.872 -31.663 -1.120 -2.825 -0.534 H4 A1BFQ 18 
A1BFQ H5 H7 H 0 1 N N N N N N -46.344 -7.544 -31.005 0.518  -3.519 -0.526 H5 A1BFQ 19 
A1BFQ H7 H8 H 0 1 N N N N N N -42.622 -6.566 -31.170 -2.889 -1.214 0.860  H7 A1BFQ 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 
A1BFQ C1 C2 SING N N 1  
A1BFQ C2 N1 DOUB Y N 2  
A1BFQ N1 N2 SING Y N 3  
A1BFQ N2 C3 SING N N 4  
A1BFQ N2 C4 SING Y N 5  
A1BFQ C4 C5 DOUB Y N 6  
A1BFQ C5 O1 SING N N 7  
A1BFQ C5 N3 SING Y N 8  
A1BFQ N3 N4 DOUB Y N 9  
A1BFQ N4 C6 SING Y N 10 
A1BFQ C6 C7 DOUB Y N 11 
A1BFQ C2 C7 SING Y N 12 
A1BFQ C4 C7 SING Y N 13 
A1BFQ C6 H8 SING N N 14 
A1BFQ C1 H3 SING N N 15 
A1BFQ C1 H2 SING N N 16 
A1BFQ C1 H1 SING N N 17 
A1BFQ C3 H6 SING N N 18 
A1BFQ C3 H4 SING N N 19 
A1BFQ C3 H5 SING N N 20 
A1BFQ O1 H7 SING N N 21 
# 
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 
A1BFQ SMILES           ACDLabs              14.52   "Oc1nncc2c1n(C)nc2C"                                                  
A1BFQ InChI            InChI                1.06    "InChI=1S/C7H8N4O/c1-4-5-3-8-9-7(12)6(5)11(2)10-4/h3H,1-2H3,(H,9,12)" 
A1BFQ InChIKey         InChI                1.06    OPCFDCSZKUXVME-UHFFFAOYSA-N                                           
A1BFQ SMILES_CANONICAL CACTVS               3.385   "Cn1nc(C)c2cnnc(O)c12"                                                
A1BFQ SMILES           CACTVS               3.385   "Cn1nc(C)c2cnnc(O)c12"                                                
A1BFQ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c2cnnc(c2n(n1)C)O"                                                
A1BFQ SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c2cnnc(c2n(n1)C)O"                                                
# 
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 
A1BFQ "SYSTEMATIC NAME" ACDLabs              14.52   "1,3-dimethyl-1H-pyrazolo[3,4-d]pyridazin-7-ol" 
A1BFQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1,3-dimethylpyrazolo[3,4-d]pyridazin-7-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 
A1BFQ "Create component" 2024-11-04 RCSB 
A1BFQ "Initial release"  2024-11-27 RCSB 
# 
