data_I7U
# 
_chem_comp.id                                    I7U 
_chem_comp.name                                  "3-methyl-7~{H}-purine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H6 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "3-Methylxanthine; 1076-22-8" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-27 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        166.137 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I7U 
_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        8K0V 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
I7U C11  C1 C 0 1 Y N N N N N 13.640 -14.165 3.294 -2.560 1.168  0.000  C11  I7U 1  
I7U C01  C2 C 0 1 N N N N N N 9.794  -16.045 2.038 1.634  2.207  0.001  C01  I7U 2  
I7U C03  C3 C 0 1 Y N N N N N 11.346 -14.433 3.211 -0.421 0.840  0.000  C03  I7U 3  
I7U C04  C4 C 0 1 Y N N N N N 11.602 -13.396 4.022 -1.034 -0.407 -0.000 C04  I7U 4  
I7U C05  C5 C 0 1 N N N N N N 10.524 -12.600 4.735 -0.231 -1.568 0.000  C05  I7U 5  
I7U C08  C6 C 0 1 N N N N N N 8.983  -14.156 3.576 1.692  -0.227 -0.000 C08  I7U 6  
I7U N02  N1 N 0 1 N N N N N N 10.005 -14.916 2.928 0.963  0.905  0.000  N02  I7U 7  
I7U N07  N2 N 0 1 N N N N N N 9.228  -13.069 4.427 1.112  -1.440 0.001  N07  I7U 8  
I7U N10  N3 N 0 1 Y N N N N N 12.890 -13.330 4.001 -2.394 -0.169 -0.000 N10  I7U 9  
I7U N12  N4 N 0 1 Y N N N N N 12.760 -14.955 2.724 -1.391 1.758  0.000  N12  I7U 10 
I7U O06  O1 O 0 1 N N N N N N 10.768 -11.529 5.585 -0.745 -2.672 0.000  O06  I7U 11 
I7U O09  O2 O 0 1 N N N N N N 7.666  -14.527 3.352 2.905  -0.151 -0.001 O09  I7U 12 
I7U H111 H1 H 0 0 N N N N N N 14.716 -14.189 3.208 -3.512 1.677  -0.004 H111 I7U 13 
I7U H013 H2 H 0 0 N N N N N N 8.717  -16.252 1.956 1.800  2.530  1.028  H013 I7U 14 
I7U H012 H3 H 0 0 N N N N N N 10.198 -15.808 1.043 2.592  2.122  -0.513 H012 I7U 15 
I7U H011 H4 H 0 0 N N N N N N 10.308 -16.930 2.441 1.009  2.938  -0.513 H011 I7U 16 
I7U H071 H5 H 0 0 N N N N N N 8.445  -12.602 4.837 1.667  -2.235 0.001  H071 I7U 17 
I7U H101 H6 H 0 0 N N N N N N 13.342 -12.620 4.540 -3.097 -0.837 -0.000 H101 I7U 18 
# 
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 
I7U C01 N02  SING N N 1  
I7U C03 C04  DOUB Y N 2  
I7U C03 N02  SING N N 3  
I7U C03 N12  SING Y N 4  
I7U C04 C05  SING N N 5  
I7U C04 N10  SING Y N 6  
I7U C05 N07  SING N N 7  
I7U C05 O06  DOUB N N 8  
I7U C08 N02  SING N N 9  
I7U C08 N07  SING N N 10 
I7U C08 O09  DOUB N N 11 
I7U C11 N10  SING Y N 12 
I7U C11 N12  DOUB Y N 13 
I7U C11 H111 SING N N 14 
I7U C01 H013 SING N N 15 
I7U C01 H012 SING N N 16 
I7U C01 H011 SING N N 17 
I7U N07 H071 SING N N 18 
I7U N10 H101 SING N N 19 
# 
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 
I7U InChI            InChI                1.06  "InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)" 
I7U InChIKey         InChI                1.06  GMSNIKWWOQHZGF-UHFFFAOYSA-N                                                     
I7U SMILES_CANONICAL CACTVS               3.385 "CN1C(=O)NC(=O)c2[nH]cnc12"                                                     
I7U SMILES           CACTVS               3.385 "CN1C(=O)NC(=O)c2[nH]cnc12"                                                     
I7U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1c2c([nH]cn2)C(=O)NC1=O"                                                     
I7U SMILES           "OpenEye OEToolkits" 2.0.7 "CN1c2c([nH]cn2)C(=O)NC1=O"                                                     
# 
_pdbx_chem_comp_identifier.comp_id           I7U 
_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        "3-methyl-7~{H}-purine-2,6-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 
I7U "Create component" 2023-07-27 PDBC 
I7U "Initial release"  2025-04-16 RCSB 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 I7U 3-Methylxanthine PUBCHEM ? 
2 I7U 1076-22-8        PUBCHEM ? 
# 
