data_A1LXN
# 
_chem_comp.id                                    A1LXN 
_chem_comp.name                                  2-azanyl-8-methyl-1,9-dihydropurin-6-one 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H7 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-03 
_chem_comp.pdbx_modified_date                    2024-07-19 
_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                        165.153 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LXN 
_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        8XZP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
A1LXN C02 C1 C 0 1 Y N N N N N 26.289 21.649 22.171 -2.390 0.236  -0.002 C02 A1LXN 1  
A1LXN C04 C2 C 0 1 Y N N N N N 26.973 19.879 23.271 -0.267 0.827  -0.001 C04 A1LXN 2  
A1LXN C06 C3 C 0 1 N N N N N N 28.329 18.288 24.296 2.038  0.667  0.000  C06 A1LXN 3  
A1LXN C09 C4 C 0 1 N N N N N N 29.364 20.089 23.265 0.807  -1.341 0.000  C09 A1LXN 4  
A1LXN C11 C5 C 0 1 Y N N N N N 28.083 20.607 22.893 -0.377 -0.568 -0.001 C11 A1LXN 5  
A1LXN C12 C6 C 0 1 N N N N N N 25.366 22.676 21.505 -3.895 0.316  0.003  C12 A1LXN 6  
A1LXN N01 N1 N 0 1 Y N N N N N 25.876 20.555 22.799 -1.548 1.310  -0.001 N01 A1LXN 7  
A1LXN N03 N2 N 0 1 Y N N N N N 27.619 21.703 22.217 -1.699 -0.866 -0.001 N03 A1LXN 8  
A1LXN N05 N3 N 0 1 N N N N N N 27.125 18.717 23.973 0.944  1.396  -0.000 N05 A1LXN 9  
A1LXN N07 N4 N 0 1 N N N N N N 28.453 17.061 25.038 3.258  1.295  0.001  N07 A1LXN 10 
A1LXN N08 N5 N 0 1 N N N N N N 29.429 18.948 23.955 1.995  -0.695 0.001  N08 A1LXN 11 
A1LXN O10 O1 O 0 1 N N N N N N 30.378 20.658 22.962 0.758  -2.559 0.000  O10 A1LXN 12 
A1LXN H1  H1 H 0 1 N N N N N N 25.971 23.480 21.061 -4.254 0.337  1.032  H1  A1LXN 13 
A1LXN H2  H2 H 0 1 N N N N N N 24.777 22.183 20.717 -4.212 1.222  -0.512 H2  A1LXN 14 
A1LXN H3  H3 H 0 1 N N N N N N 24.687 23.101 22.258 -4.306 -0.555 -0.508 H3  A1LXN 15 
A1LXN H4  H4 H 0 1 N N N N N N 24.924 20.271 22.910 -1.809 2.244  -0.002 H4  A1LXN 16 
A1LXN H6  H6 H 0 1 N N N N N N 27.634 16.550 25.299 3.305  2.264  0.001  H6  A1LXN 17 
A1LXN H7  H7 H 0 1 N N N N N N 29.358 16.720 25.292 4.074  0.770  0.001  H7  A1LXN 18 
A1LXN H8  H8 H 0 1 N N N N N N 30.322 18.584 24.220 2.820  -1.204 0.001  H8  A1LXN 19 
# 
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 
A1LXN C12 C02 SING N N 1  
A1LXN C02 N03 DOUB Y N 2  
A1LXN C02 N01 SING Y N 3  
A1LXN N03 C11 SING Y N 4  
A1LXN N01 C04 SING Y N 5  
A1LXN C11 C09 SING N N 6  
A1LXN C11 C04 DOUB Y N 7  
A1LXN O10 C09 DOUB N N 8  
A1LXN C09 N08 SING N N 9  
A1LXN C04 N05 SING N N 10 
A1LXN N08 C06 SING N N 11 
A1LXN N05 C06 DOUB N N 12 
A1LXN C06 N07 SING N N 13 
A1LXN C12 H1  SING N N 14 
A1LXN C12 H2  SING N N 15 
A1LXN C12 H3  SING N N 16 
A1LXN N01 H4  SING N N 17 
A1LXN N07 H6  SING N N 18 
A1LXN N07 H7  SING N N 19 
A1LXN N08 H8  SING N N 20 
# 
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 
A1LXN InChI            InChI                1.06  "InChI=1S/C6H7N5O/c1-2-8-3-4(9-2)10-6(7)11-5(3)12/h1H3,(H4,7,8,9,10,11,12)" 
A1LXN InChIKey         InChI                1.06  DJGMEMUXTWZGIC-UHFFFAOYSA-N                                                 
A1LXN SMILES_CANONICAL CACTVS               3.385 "Cc1[nH]c2N=C(N)NC(=O)c2n1"                                                 
A1LXN SMILES           CACTVS               3.385 "Cc1[nH]c2N=C(N)NC(=O)c2n1"                                                 
A1LXN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1[nH]c2c(n1)C(=O)NC(=N2)N"                                               
A1LXN SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1[nH]c2c(n1)C(=O)NC(=N2)N"                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1LXN 
_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        2-azanyl-8-methyl-1,9-dihydropurin-6-one 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LXN "Create component" 2024-02-03 PDBJ 
A1LXN "Initial release"  2024-07-24 RCSB 
# 
