data_QIJ
# 
_chem_comp.id                                    QIJ 
_chem_comp.name                                  "4-amino-8-methylpteridine-2,7(1H,8H)-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H7 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-06-12 
_chem_comp.pdbx_modified_date                    2022-11-25 
_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                        193.163 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QIJ 
_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        8D5L 
_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 
QIJ C10  C1 C 0 1 N N N -1.393 18.281 32.316 -2.099 1.077  0.001  C10  QIJ 1  
QIJ N12  N1 N 0 1 N N N 0.067  17.992 32.423 -2.509 -0.190 0.001  N12  QIJ 2  
QIJ C13  C2 C 0 1 N N N 0.860  18.642 33.430 -1.645 -1.196 0.001  C13  QIJ 3  
QIJ C01  C3 C 0 1 N N N -3.204 21.190 35.006 1.913  2.190  0.001  C01  QIJ 4  
QIJ C03  C4 C 0 1 N N N -0.977 21.547 36.130 2.409  -0.205 -0.000 C03  QIJ 5  
QIJ C05  C5 C 0 1 N N N 0.500  21.227 36.273 1.984  -1.557 -0.002 C05  QIJ 6  
QIJ C07  C6 C 0 1 N N N 0.261  19.632 34.365 -0.211 -0.886 0.001  C07  QIJ 7  
QIJ C08  C7 C 0 1 N N N -1.191 19.921 34.243 0.171  0.461  0.001  C08  QIJ 8  
QIJ N02  N2 N 0 1 N N N -1.774 20.897 35.127 1.491  0.786  0.001  N02  QIJ 9  
QIJ N06  N3 N 0 1 N N N 1.078  20.288 35.378 0.711  -1.854 -0.001 N06  QIJ 10 
QIJ N09  N4 N 0 1 N N N -1.988 19.257 33.225 -0.799 1.420  0.001  N09  QIJ 11 
QIJ N14  N5 N 0 1 N N N 2.240  18.347 33.549 -2.082 -2.497 0.001  N14  QIJ 12 
QIJ O04  O1 O 0 1 N N N -1.476 22.330 36.867 3.598  0.062  -0.001 O04  QIJ 13 
QIJ O11  O2 O 0 1 N N N -2.045 17.759 31.500 -2.937 1.962  -0.004 O11  QIJ 14 
QIJ H011 H1 H 0 0 N N N -3.487 21.951 35.748 2.017  2.537  1.029  H011 QIJ 15 
QIJ H012 H2 H 0 0 N N N -3.417 21.567 33.995 2.869  2.282  -0.513 H012 QIJ 16 
QIJ H013 H3 H 0 0 N N N -3.783 20.272 35.184 1.164  2.794  -0.512 H013 QIJ 17 
QIJ H051 H4 H 0 0 N N N 1.097  21.702 37.037 2.719  -2.349 -0.004 H051 QIJ 18 
QIJ H091 H5 H 0 0 N N N -2.961 19.472 33.146 -0.549 2.357  0.002  H091 QIJ 19 
QIJ H141 H6 H 0 0 N N N 2.665  17.685 32.931 -3.033 -2.689 0.001  H141 QIJ 20 
QIJ H142 H7 H 0 0 N N N 2.790  18.801 34.251 -1.441 -3.224 0.000  H142 QIJ 21 
# 
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 
QIJ O11 C10  DOUB N N 1  
QIJ C10 N12  SING N N 2  
QIJ C10 N09  SING N N 3  
QIJ N12 C13  DOUB N N 4  
QIJ N09 C08  SING N N 5  
QIJ C13 N14  SING N N 6  
QIJ C13 C07  SING N N 7  
QIJ C08 C07  DOUB N N 8  
QIJ C08 N02  SING N N 9  
QIJ C07 N06  SING N N 10 
QIJ C01 N02  SING N N 11 
QIJ N02 C03  SING N N 12 
QIJ N06 C05  DOUB N N 13 
QIJ C03 C05  SING N N 14 
QIJ C03 O04  DOUB N N 15 
QIJ C01 H011 SING N N 16 
QIJ C01 H012 SING N N 17 
QIJ C01 H013 SING N N 18 
QIJ C05 H051 SING N N 19 
QIJ N09 H091 SING N N 20 
QIJ N14 H141 SING N N 21 
QIJ N14 H142 SING N N 22 
# 
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 
QIJ SMILES           ACDLabs              12.01 "O=C1NC2=C(N=CC(=O)N2C)C(N)=N1"                                                    
QIJ InChI            InChI                1.03  "InChI=1S/C7H7N5O2/c1-12-3(13)2-9-4-5(8)10-7(14)11-6(4)12/h2H,1H3,(H3,8,10,11,14)" 
QIJ InChIKey         InChI                1.03  IIYMXMJOUCDTSZ-UHFFFAOYSA-N                                                        
QIJ SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)C=NC2=C1NC(=O)N=C2N"                                                      
QIJ SMILES           CACTVS               3.385 "CN1C(=O)C=NC2=C1NC(=O)N=C2N"                                                      
QIJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1C(=O)C=NC2=C1NC(=O)N=C2N"                                                      
QIJ SMILES           "OpenEye OEToolkits" 2.0.7 "CN1C(=O)C=NC2=C1NC(=O)N=C2N"                                                      
# 
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 
QIJ "SYSTEMATIC NAME" ACDLabs              12.01 "4-amino-8-methylpteridine-2,7(1H,8H)-dione"  
QIJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-azanyl-8-methyl-1~{H}-pteridine-2,7-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QIJ "Create component" 2022-06-12 RCSB 
QIJ "Initial release"  2022-11-30 RCSB 
# 
