data_85W
# 
_chem_comp.id                                    85W 
_chem_comp.name                                  "5-oxidanyl-2-[4,5,7-tris(oxidanyl)naphthalen-2-yl]-1H-pyrimidin-6-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H10 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "5-oxidanyl-2-[4,5,7-tris(oxidanyl)naphthalen-2-yl]-1~{H}-pyrimidin-6-one" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-10 
_chem_comp.pdbx_modified_date                    2025-01-10 
_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                        286.240 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     85W 
_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        8PPX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
85W N1  N1  N 0 1 N N N N N N 27.491 14.711 6.243  2.393  1.441  0.006  N1  85W 1  
85W C4  C1  C 0 1 Y N N N N N 28.142 15.942 8.193  0.495  -0.049 0.009  C4  85W 2  
85W C5  C2  C 0 1 Y N N N N N 27.717 16.599 9.343  -0.386 1.021  0.015  C5  85W 3  
85W C6  C3  C 0 1 Y N N N N N 28.592 16.857 10.417 -1.768 0.779  0.014  C6  85W 4  
85W C7  C4  C 0 1 Y N N N N N 28.166 17.526 11.595 -2.690 1.841  0.020  C7  85W 5  
85W C8  C5  C 0 1 Y N N N N N 29.047 17.762 12.617 -4.039 1.571  0.018  C8  85W 6  
85W C10 C6  C 0 1 Y N N N N N 30.830 16.679 11.392 -3.632 -0.797 0.004  C10 85W 7  
85W C13 C7  C 0 1 Y N N N N N 29.471 15.528 8.097  0.015  -1.369 0.001  C13 85W 8  
85W O1  O1  O 0 1 N N N N N N 24.626 15.191 3.953  5.944  0.968  -0.010 O1  85W 9  
85W C1  C8  C 0 1 N N N N N N 25.574 15.296 4.935  4.610  0.700  -0.005 C1  85W 10 
85W C2  C9  C 0 1 N N N N N N 26.679 14.502 5.195  3.697  1.715  0.002  C2  85W 11 
85W C3  C10 C 0 1 N N N N N N 27.199 15.716 7.068  1.951  0.202  0.004  C3  85W 12 
85W O2  O2  O 0 1 N N N N N N 28.608 18.428 13.747 -4.929 2.598  0.023  O2  85W 13 
85W C9  C11 C 0 1 Y N N N N N 30.386 17.335 12.521 -4.504 0.254  0.010  C9  85W 14 
85W O3  O3  O 0 1 N N N N N N 32.128 16.246 11.276 -4.102 -2.071 -0.004 O3  85W 15 
85W C11 C12 C 0 1 Y N N N N N 29.946 16.431 10.304 -2.244 -0.556 0.006  C11 85W 16 
85W C12 C13 C 0 1 Y N N N N N 30.356 15.753 9.120  -1.324 -1.625 -0.001 C12 85W 17 
85W O4  O4  O 0 1 N N N N N N 31.666 15.319 9.032  -1.771 -2.907 -0.010 O4  85W 18 
85W N2  N2  N 0 1 N N N N N N 26.115 16.547 6.862  2.812  -0.856 -0.003 N2  85W 19 
85W C14 C14 C 0 1 N N N N N N 25.257 16.365 5.809  4.145  -0.636 -0.008 C14 85W 20 
85W O5  O5  O 0 1 N N N N N N 24.242 17.077 5.631  4.930  -1.569 -0.014 O5  85W 21 
85W H1  H1  H 0 1 N N N N N N 26.688 16.920 9.415  -0.012 2.034  0.022  H1  85W 22 
85W H2  H2  H 0 1 N N N N N N 27.140 17.851 11.686 -2.340 2.863  0.026  H2  85W 23 
85W H3  H3  H 0 1 N N N N N N 29.808 15.023 7.204  0.715  -2.192 -0.005 H3  85W 24 
85W H4  H4  H 0 1 N N N N N N 23.967 15.865 4.075  6.155  1.911  -0.008 H4  85W 25 
85W H5  H5  H 0 1 N N N N N N 26.896 13.681 4.527  4.032  2.742  0.004  H5  85W 26 
85W H6  H6  H 0 1 N N N N N N 29.326 18.516 14.362 -5.187 2.900  -0.858 H6  85W 27 
85W H7  H7  H 0 1 N N N N N N 31.069 17.522 13.336 -5.568 0.064  0.009  H7  85W 28 
85W H8  H8  H 0 1 N N N N N N 32.609 16.472 12.063 -4.238 -2.434 -0.890 H8  85W 29 
85W H9  H9  H 0 1 N N N N N N 32.133 15.558 9.824  -1.901 -3.284 0.871  H9  85W 30 
85W H10 H10 H 0 1 N N N N N N 25.952 17.301 7.498  2.469  -1.763 -0.005 H10 85W 31 
# 
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 
85W O1  C1  SING N N 1  
85W C1  C2  DOUB N N 2  
85W C1  C14 SING N N 3  
85W C2  N1  SING N N 4  
85W O5  C14 DOUB N N 5  
85W C14 N2  SING N N 6  
85W N1  C3  DOUB N N 7  
85W N2  C3  SING N N 8  
85W C3  C4  SING N N 9  
85W C13 C4  SING Y N 10 
85W C13 C12 DOUB Y N 11 
85W C4  C5  DOUB Y N 12 
85W O4  C12 SING N N 13 
85W C12 C11 SING Y N 14 
85W C5  C6  SING Y N 15 
85W C11 C6  DOUB Y N 16 
85W C11 C10 SING Y N 17 
85W C6  C7  SING Y N 18 
85W O3  C10 SING N N 19 
85W C10 C9  DOUB Y N 20 
85W C7  C8  DOUB Y N 21 
85W C9  C8  SING Y N 22 
85W C8  O2  SING N N 23 
85W C5  H1  SING N N 24 
85W C7  H2  SING N N 25 
85W C13 H3  SING N N 26 
85W O1  H4  SING N N 27 
85W C2  H5  SING N N 28 
85W O2  H6  SING N N 29 
85W C9  H7  SING N N 30 
85W O3  H8  SING N N 31 
85W O4  H9  SING N N 32 
85W N2  H10 SING N N 33 
# 
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 
85W InChI            InChI                1.06  "InChI=1S/C14H10N2O5/c17-8-2-6-1-7(3-9(18)12(6)10(19)4-8)13-15-5-11(20)14(21)16-13/h1-5,17-20H,(H,15,16,21)" 
85W InChIKey         InChI                1.06  ZRYLCHISGNOMOQ-UHFFFAOYSA-N                                                                                  
85W SMILES_CANONICAL CACTVS               3.385 "Oc1cc(O)c2c(O)cc(cc2c1)C3=NC=C(O)C(=O)N3"                                                                   
85W SMILES           CACTVS               3.385 "Oc1cc(O)c2c(O)cc(cc2c1)C3=NC=C(O)C(=O)N3"                                                                   
85W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c2cc(cc(c2c(cc1C3=NC=C(C(=O)N3)O)O)O)O"                                                                   
85W SMILES           "OpenEye OEToolkits" 2.0.7 "c1c2cc(cc(c2c(cc1C3=NC=C(C(=O)N3)O)O)O)O"                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           85W 
_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        "5-oxidanyl-2-[4,5,7-tris(oxidanyl)naphthalen-2-yl]-1~{H}-pyrimidin-6-one" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      85W 
_pdbx_chem_comp_synonyms.name         "5-oxidanyl-2-[4,5,7-tris(oxidanyl)naphthalen-2-yl]-1~{H}-pyrimidin-6-one" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
85W "Create component" 2023-07-13 PDBE 
85W "Modify synonyms"  2023-10-18 PDBE 
85W "Initial release"  2025-01-15 RCSB 
# 
