data_A1B7N
# 
_chem_comp.id                                    A1B7N 
_chem_comp.name                                  "(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)acetaldehyde" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H12 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-02 
_chem_comp.pdbx_modified_date                    2025-11-14 
_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                        284.270 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B7N 
_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        9O06 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1B7N C5  C1  C 0 1 Y N N N N N 45.077 70.886 226.072 -1.050 -0.185 -0.218 C5  A1B7N 1  
A1B7N C2  C2  C 0 1 N N N N N N 45.484 73.266 225.945 1.302  -0.314 -0.211 C2  A1B7N 2  
A1B7N C3  C3  C 0 1 N N N N N N 43.245 72.499 226.551 0.025  -2.378 -0.604 C3  A1B7N 3  
A1B7N C4  C4  C 0 1 N N N N N N 43.094 72.999 228.011 -0.019 -3.126 0.704  C4  A1B7N 4  
A1B7N C6  C5  C 0 1 Y N N N N N 44.262 69.812 226.403 -2.298 -0.789 -0.344 C6  A1B7N 5  
A1B7N C1  C6  C 0 1 N N N N N N 45.910 75.521 225.945 3.617  -0.340 -0.186 C1  A1B7N 6  
A1B7N N   N1  N 0 1 N N N N N N 47.173 75.263 225.440 3.744  0.973  0.055  N   A1B7N 7  
A1B7N C   C7  C 0 1 N N N N N N 47.701 74.014 225.173 2.660  1.771  0.187  C   A1B7N 8  
A1B7N O   O1  O 0 1 N N N N N N 48.841 73.906 224.722 2.773  2.962  0.405  O   A1B7N 9  
A1B7N C10 C8  C 0 1 N N N N N N 46.649 66.890 225.905 -4.631 2.137  0.177  C10 A1B7N 10 
A1B7N C11 C9  C 0 1 Y N N N N N 46.882 69.361 225.577 -2.157 1.949  0.169  C11 A1B7N 11 
A1B7N C12 C10 C 0 1 Y N N N N N 46.395 70.666 225.640 -0.969 1.202  0.042  C12 A1B7N 12 
A1B7N C13 C11 C 0 1 N N N N N N 46.807 72.927 225.464 1.331  1.134  0.054  C13 A1B7N 13 
A1B7N C7  C12 C 0 1 Y N N N N N 44.750 68.511 226.340 -3.442 -0.033 -0.215 C7  A1B7N 14 
A1B7N C8  C13 C 0 1 N N N N N N 43.843 67.364 226.702 -4.791 -0.691 -0.352 C8  A1B7N 15 
A1B7N C9  C14 C 0 1 Y N N N N N 46.077 68.284 225.934 -3.364 1.332  0.041  C9  A1B7N 16 
A1B7N N1  N2  N 0 1 N N N N N N 45.055 74.494 226.178 2.449  -0.964 -0.315 N1  A1B7N 17 
A1B7N N2  N3  N 0 1 N N N N N N 44.640 72.216 226.204 0.098  -0.939 -0.341 N2  A1B7N 18 
A1B7N N3  N4  N 0 1 N N N N N N 47.247 71.712 225.313 0.218  1.811  0.168  N3  A1B7N 19 
A1B7N O1  O2  O 0 1 N N N N N N 42.118 73.623 228.306 -0.917 -3.901 0.927  O1  A1B7N 20 
A1B7N O2  O3  O 0 1 N N N N N N 45.609 76.688 226.225 4.634  -1.003 -0.293 O2  A1B7N 21 
A1B7N H2  H1  H 0 1 N N N N N N 42.861 73.273 225.870 0.902  -2.689 -1.171 H2  A1B7N 22 
A1B7N H3  H2  H 0 1 N N N N N N 42.656 71.578 226.429 -0.876 -2.597 -1.178 H3  A1B7N 23 
A1B7N H1  H3  H 0 1 N N N N N N 43.856 72.788 228.747 0.754  -2.968 1.442  H1  A1B7N 24 
A1B7N H4  H4  H 0 1 N N N N N N 43.242 69.988 226.712 -2.369 -1.848 -0.543 H4  A1B7N 25 
A1B7N H   H5  H 0 1 N N N N N N 47.757 76.053 225.251 4.631  1.357  0.136  H   A1B7N 26 
A1B7N H9  H6  H 0 1 N N N N N N 46.479 66.444 224.914 -4.947 2.143  1.220  H9  A1B7N 27 
A1B7N H10 H7  H 0 1 N N N N N N 47.729 66.933 226.107 -4.448 3.160  -0.152 H10 A1B7N 28 
A1B7N H8  H8  H 0 1 N N N N N N 46.156 66.276 226.673 -5.413 1.692  -0.437 H8  A1B7N 29 
A1B7N H11 H9  H 0 1 N N N N N N 47.895 69.184 225.247 -2.110 3.009  0.368  H11 A1B7N 30 
A1B7N H6  H10 H 0 1 N N N N N N 43.311 67.018 225.803 -5.127 -1.038 0.625  H6  A1B7N 31 
A1B7N H7  H11 H 0 1 N N N N N N 44.442 66.538 227.113 -5.508 0.028  -0.748 H7  A1B7N 32 
A1B7N H5  H12 H 0 1 N N N N N N 43.113 67.697 227.454 -4.714 -1.540 -1.032 H5  A1B7N 33 
# 
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 
A1B7N O   C   DOUB N N 1  
A1B7N C   N   SING N N 2  
A1B7N N   C1  SING N N 3  
A1B7N N1  C1  SING N N 4  
A1B7N C2  N1  DOUB N N 5  
A1B7N C2  N2  SING N N 6  
A1B7N C3  N2  SING N N 7  
A1B7N C4  C3  SING N N 8  
A1B7N O1  C4  DOUB N N 9  
A1B7N N2  C5  SING N N 10 
A1B7N C5  C6  DOUB Y N 11 
A1B7N C6  C7  SING Y N 12 
A1B7N C8  C7  SING N N 13 
A1B7N C7  C9  DOUB Y N 14 
A1B7N C10 C9  SING N N 15 
A1B7N C9  C11 SING Y N 16 
A1B7N C11 C12 DOUB Y N 17 
A1B7N C5  C12 SING Y N 18 
A1B7N C12 N3  SING N N 19 
A1B7N N3  C13 DOUB N N 20 
A1B7N C13 C2  SING N N 21 
A1B7N C   C13 SING N N 22 
A1B7N C1  O2  DOUB N N 23 
A1B7N C3  H2  SING N N 24 
A1B7N C3  H3  SING N N 25 
A1B7N C4  H1  SING N N 26 
A1B7N C6  H4  SING N N 27 
A1B7N N   H   SING N N 28 
A1B7N C10 H9  SING N N 29 
A1B7N C10 H10 SING N N 30 
A1B7N C10 H8  SING N N 31 
A1B7N C11 H11 SING N N 32 
A1B7N C8  H6  SING N N 33 
A1B7N C8  H7  SING N N 34 
A1B7N C8  H5  SING N N 35 
# 
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 
A1B7N SMILES           ACDLabs              14.52   "Cc1cc2N=C3C(=O)NC(=O)N=C3N(CC=O)c2cc1C"                                                                         
A1B7N InChI            InChI                1.06    "InChI=1S/C14H12N4O3/c1-7-5-9-10(6-8(7)2)18(3-4-19)12-11(15-9)13(20)17-14(21)16-12/h4-6H,3H2,1-2H3,(H,17,20,21)" 
A1B7N InChIKey         InChI                1.06    AUZWNAFEXXLJDA-UHFFFAOYSA-N                                                                                      
A1B7N SMILES_CANONICAL CACTVS               3.385   "Cc1cc2N=C3C(=O)NC(=O)N=C3N(CC=O)c2cc1C"                                                                         
A1B7N SMILES           CACTVS               3.385   "Cc1cc2N=C3C(=O)NC(=O)N=C3N(CC=O)c2cc1C"                                                                         
A1B7N SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC=O"                                                                       
A1B7N SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC=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 
A1B7N "SYSTEMATIC NAME" ACDLabs              14.52   "(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)acetaldehyde" 
A1B7N "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]ethanal"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B7N "Create component" 2025-04-02 RCSB 
A1B7N "Initial release"  2025-11-19 RCSB 
# 
