data_A1IIC
# 
_chem_comp.id                                    A1IIC 
_chem_comp.name                                  quinoxalin-5-ol 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H6 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-16 
_chem_comp.pdbx_modified_date                    2025-07-18 
_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                        146.146 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IIC 
_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        9G47 
_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 
A1IIC C01 C1 C 0 1 Y N N N N N 9.245  12.958 35.128 1.838  1.631  -0.000 C01 A1IIC 1  
A1IIC C02 C2 C 0 1 Y N N N N N 8.101  13.733 34.913 2.260  0.304  -0.013 C02 A1IIC 2  
A1IIC C03 C3 C 0 1 Y N N N N N 6.842  13.135 34.980 1.356  -0.720 -0.018 C03 A1IIC 3  
A1IIC C04 C4 C 0 1 Y N N N N N 6.717  11.742 35.273 -0.025 -0.430 -0.009 C04 A1IIC 4  
A1IIC C05 C5 C 0 1 Y N N N N N 7.833  10.993 35.480 -0.449 0.923  0.004  C05 A1IIC 5  
A1IIC C06 C6 C 0 1 Y N N N N N 9.127  11.601 35.407 0.514  1.947  0.008  C06 A1IIC 6  
A1IIC C08 C7 C 0 1 Y N N N N N 6.546  9.085  35.823 -2.633 0.225  0.006  C08 A1IIC 7  
A1IIC C09 C8 C 0 1 Y N N N N N 5.391  9.849  35.615 -2.214 -1.106 -0.007 C09 A1IIC 8  
A1IIC N07 N1 N 0 1 Y N N N N N 7.744  9.658  35.754 -1.757 1.204  0.011  N07 A1IIC 9  
A1IIC N10 N2 N 0 1 Y N N N N N 5.483  11.149 35.345 -0.935 -1.407 -0.014 N10 A1IIC 10 
A1IIC O11 O1 O 0 1 N N N N N N 5.689  13.899 34.768 1.784  -2.009 -0.031 O11 A1IIC 11 
A1IIC H1  H1 H 0 1 N N N N N N 10.222 13.415 35.077 2.573  2.422  0.008  H1  A1IIC 12 
A1IIC H2  H2 H 0 1 N N N N N N 8.191  14.787 34.697 3.317  0.082  -0.019 H2  A1IIC 13 
A1IIC H3  H3 H 0 1 N N N N N N 10.013 11.005 35.569 0.204  2.981  0.022  H3  A1IIC 14 
A1IIC H4  H4 H 0 1 N N N N N N 6.464  8.030  36.040 -3.688 0.453  0.012  H4  A1IIC 15 
A1IIC H5  H5 H 0 1 N N N N N N 4.420  9.380  35.674 -2.949 -1.897 -0.010 H5  A1IIC 16 
A1IIC H6  H6 H 0 1 N N N N N N 4.922  13.344 34.848 1.912  -2.389 0.849  H6  A1IIC 17 
# 
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 
A1IIC O11 C03 SING N N 1  
A1IIC C02 C03 DOUB Y N 2  
A1IIC C02 C01 SING Y N 3  
A1IIC C03 C04 SING Y N 4  
A1IIC C01 C06 DOUB Y N 5  
A1IIC C04 N10 DOUB Y N 6  
A1IIC C04 C05 SING Y N 7  
A1IIC N10 C09 SING Y N 8  
A1IIC C06 C05 SING Y N 9  
A1IIC C05 N07 DOUB Y N 10 
A1IIC C09 C08 DOUB Y N 11 
A1IIC N07 C08 SING Y N 12 
A1IIC C01 H1  SING N N 13 
A1IIC C02 H2  SING N N 14 
A1IIC C06 H3  SING N N 15 
A1IIC C08 H4  SING N N 16 
A1IIC C09 H5  SING N N 17 
A1IIC O11 H6  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 
A1IIC InChI            InChI                1.06  "InChI=1S/C8H6N2O/c11-7-3-1-2-6-8(7)10-5-4-9-6/h1-5,11H" 
A1IIC InChIKey         InChI                1.06  ZUQDDQFXSNXEOD-UHFFFAOYSA-N                              
A1IIC SMILES_CANONICAL CACTVS               3.385 Oc1cccc2nccnc12                                          
A1IIC SMILES           CACTVS               3.385 Oc1cccc2nccnc12                                          
A1IIC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)O)nccn2"                                    
A1IIC SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(c(c1)O)nccn2"                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1IIC 
_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        quinoxalin-5-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 
A1IIC "Create component" 2024-07-16 PDBE 
A1IIC "Initial release"  2025-07-23 RCSB 
# 
