data_A1U
# 
_chem_comp.id                                    A1U 
_chem_comp.name                                  3,5-dimethylpyrazin-2-ol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H8 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-09-13 
_chem_comp.pdbx_modified_date                    2019-01-11 
_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                        124.141 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1U 
_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        6IDE 
_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.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 
A1U CAB C1 C 0 1 Y N N 12.306 30.125 20.806 1.126  -1.248 0.009  CAB A1U 1  
A1U CAC C2 C 0 1 Y N N 11.980 31.174 19.956 1.540  0.070  -0.003 CAC A1U 2  
A1U CAE C3 C 0 1 Y N N 12.534 29.902 18.151 -0.640 0.765  0.009  CAE A1U 3  
A1U CAF C4 C 0 1 Y N N 12.874 28.856 18.995 -1.061 -0.561 0.016  CAF A1U 4  
A1U CAG C5 C 0 1 N N N 11.486 32.497 20.525 3.012  0.395  -0.017 CAG A1U 5  
A1U CAH C6 C 0 1 N N N 12.660 29.736 16.641 -1.656 1.879  0.009  CAH A1U 6  
A1U NAA N1 N 0 1 Y N N 12.761 28.985 20.313 -0.165 -1.537 0.016  NAA A1U 7  
A1U NAD N2 N 0 1 Y N N 12.104 31.041 18.650 0.649  1.047  -0.003 NAD A1U 8  
A1U OAI O1 O 0 1 N N N 13.345 27.662 18.425 -2.386 -0.854 0.028  OAI A1U 9  
A1U H1  H1 H 0 1 N N N 12.188 30.241 21.873 1.856  -2.044 0.008  H1  A1U 10 
A1U H2  H2 H 0 1 N N N 11.290 33.200 19.702 3.359  0.466  -1.048 H2  A1U 11 
A1U H3  H3 H 0 1 N N N 10.558 32.329 21.092 3.179  1.346  0.489  H3  A1U 12 
A1U H4  H4 H 0 1 N N N 12.252 32.918 21.193 3.563  -0.393 0.498  H4  A1U 13 
A1U H5  H5 H 0 1 N N N 12.349 30.666 16.142 -1.908 2.140  -1.019 H5  A1U 14 
A1U H6  H6 H 0 1 N N N 13.706 29.514 16.383 -2.554 1.551  0.532  H6  A1U 15 
A1U H7  H7 H 0 1 N N N 12.016 28.908 16.308 -1.239 2.750  0.513  H7  A1U 16 
A1U H9  H9 H 0 1 N N N 13.542 27.038 19.114 -2.777 -0.941 -0.851 H9  A1U 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 
A1U CAH CAE SING N N 1  
A1U CAE NAD DOUB Y N 2  
A1U CAE CAF SING Y N 3  
A1U OAI CAF SING N N 4  
A1U NAD CAC SING Y N 5  
A1U CAF NAA DOUB Y N 6  
A1U CAC CAG SING N N 7  
A1U CAC CAB DOUB Y N 8  
A1U NAA CAB SING Y N 9  
A1U CAB H1  SING N N 10 
A1U CAG H2  SING N N 11 
A1U CAG H3  SING N N 12 
A1U CAG H4  SING N N 13 
A1U CAH H5  SING N N 14 
A1U CAH H6  SING N N 15 
A1U CAH H7  SING N N 16 
A1U OAI H9  SING N N 17 
# 
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 
A1U SMILES           ACDLabs              12.01 "c1c(C)nc(c(n1)O)C"                                       
A1U InChI            InChI                1.03  "InChI=1S/C6H8N2O/c1-4-3-7-6(9)5(2)8-4/h3H,1-2H3,(H,7,9)" 
A1U InChIKey         InChI                1.03  AJYKJVCIKQEVCF-UHFFFAOYSA-N                               
A1U SMILES_CANONICAL CACTVS               3.385 "Cc1cnc(O)c(C)n1"                                         
A1U SMILES           CACTVS               3.385 "Cc1cnc(O)c(C)n1"                                         
A1U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cnc(c(n1)C)O"                                         
A1U SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1cnc(c(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 
A1U "SYSTEMATIC NAME" ACDLabs              12.01 3,5-dimethylpyrazin-2-ol 
A1U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 3,5-dimethylpyrazin-2-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 
A1U "Create component" 2018-09-13 RCSB 
A1U "Initial release"  2019-01-16 RCSB 
#