data_UO6
# 
_chem_comp.id                                    UO6 
_chem_comp.name                                  "4-[(E)-[4-methanoyl-6-methyl-5-oxidanyl-3-(phosphonooxymethyl)pyridin-2-yl]diazenyl]benzene-1,3-disulfonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 N3 O12 P S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Ppads 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-10 
_chem_comp.pdbx_modified_date                    2023-11-24 
_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                        511.378 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UO6 
_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        8JJD 
_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_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 
UO6 C01 C1  C 0 1 N N N N N N 129.603 115.352 124.113 -3.198 4.402  -0.313 C01 UO6 1  
UO6 C02 C2  C 0 1 Y N N N N N 128.092 115.445 123.920 -3.187 2.924  -0.019 C02 UO6 2  
UO6 C03 C3  C 0 1 Y N N N N N 127.276 114.428 124.383 -4.391 2.259  0.201  C03 UO6 3  
UO6 C04 C4  C 0 1 Y N N N N N 125.905 114.511 124.208 -4.369 0.878  0.475  C04 UO6 4  
UO6 C05 C5  C 0 1 Y N N N N N 125.390 115.626 123.564 -3.129 0.233  0.515  C05 UO6 5  
UO6 C06 C6  C 0 1 Y N N N N N 126.271 116.602 123.130 -1.973 0.979  0.283  C06 UO6 6  
UO6 C10 C7  C 0 1 Y N N N N N 126.015 119.817 121.394 1.537  0.424  0.118  C10 UO6 7  
UO6 C11 C8  C 0 1 Y N N N N N 126.897 120.792 120.961 2.702  1.157  -0.125 C11 UO6 8  
UO6 C12 C9  C 0 1 Y N N N N N 126.421 121.920 120.313 3.929  0.526  -0.093 C12 UO6 9  
UO6 C13 C10 C 0 1 Y N N N N N 125.061 122.072 120.101 4.007  -0.828 0.177  C13 UO6 10 
UO6 C14 C11 C 0 1 Y N N N N N 124.178 121.096 120.534 2.858  -1.561 0.418  C14 UO6 11 
UO6 C15 C12 C 0 1 Y N N N N N 124.654 119.967 121.181 1.625  -0.944 0.396  C15 UO6 12 
UO6 C24 C13 C 0 1 N N N N N N 123.887 115.779 123.341 -3.042 -1.243 0.804  C24 UO6 13 
UO6 C30 C14 C 0 1 N N N N N N 124.993 113.398 124.711 -5.617 0.135  0.714  C30 UO6 14 
UO6 N07 N1  N 0 1 Y N N N N N 127.572 116.494 123.312 -2.043 2.281  0.022  N07 UO6 15 
UO6 N08 N2  N 0 1 N N N N N N 125.752 117.778 122.454 -0.754 0.361  0.312  N08 UO6 16 
UO6 N09 N3  N 0 1 N N N N N N 126.521 118.637 122.072 0.319  1.041  0.088  N09 UO6 17 
UO6 O17 O1  O 0 1 N N N N N N 125.205 123.829 117.985 6.451  -0.828 -0.574 O17 UO6 18 
UO6 O18 O2  O 0 1 N N N N N N 124.723 124.801 120.047 6.093  -1.538 1.645  O18 UO6 19 
UO6 O19 O3  O 0 1 N N N N N N 122.955 123.408 118.976 5.337  -3.001 -0.041 O19 UO6 20 
UO6 O21 O4  O 0 1 N N N N N N 129.225 119.421 120.459 2.630  3.010  -1.885 O21 UO6 21 
UO6 O22 O5  O 0 1 N N N N N N 129.463 121.736 120.662 1.554  3.394  0.338  O22 UO6 22 
UO6 O23 O6  O 0 1 N N N N N N 128.949 120.422 122.722 3.889  3.517  0.043  O23 UO6 23 
UO6 O25 O7  O 0 1 N N N N N N 123.392 116.674 124.296 -3.110 -1.974 -0.423 O25 UO6 24 
UO6 O27 O8  O 0 1 N N N N N N 121.467 118.009 125.379 -3.281 -4.063 -2.009 O27 UO6 25 
UO6 O28 O9  O 0 1 N N N N N N 120.911 115.990 124.082 -1.603 -4.083 0.015  O28 UO6 26 
UO6 O29 O10 O 0 1 N N N N N N 121.671 118.026 122.924 -4.100 -4.153 0.377  O29 UO6 27 
UO6 O31 O11 O 0 1 N N N N N N 125.465 112.433 125.212 -6.683 0.711  0.676  O31 UO6 28 
UO6 O32 O12 O 0 1 N N N N N N 127.832 113.316 125.027 -5.566 2.932  0.151  O32 UO6 29 
UO6 P26 P1  P 0 1 N N N N N N 121.829 117.186 124.167 -3.047 -3.581 -0.491 P26 UO6 30 
UO6 S16 S1  S 0 1 N N N N N N 124.432 123.551 119.252 5.579  -1.625 0.215  S16 UO6 31 
UO6 S20 S2  S 0 1 N N N N N N 128.677 120.586 121.246 2.605  2.882  -0.470 S20 UO6 32 
UO6 H1  H1  H 0 1 N N N N N N 130.084 116.244 123.684 -3.129 4.959  0.622  H1  UO6 33 
UO6 H2  H2  H 0 1 N N N N N N 129.832 115.293 125.187 -2.349 4.652  -0.949 H2  UO6 34 
UO6 H3  H3  H 0 1 N N N N N N 129.982 114.452 123.607 -4.125 4.663  -0.824 H3  UO6 35 
UO6 H4  H4  H 0 1 N N N N N N 127.109 122.680 119.974 4.830  1.092  -0.280 H4  UO6 36 
UO6 H5  H5  H 0 1 N N N N N N 123.118 121.215 120.367 2.927  -2.618 0.628  H5  UO6 37 
UO6 H6  H6  H 0 1 N N N N N N 123.966 119.206 121.518 0.729  -1.517 0.584  H6  UO6 38 
UO6 H7  H7  H 0 1 N N N N N N 123.698 116.171 122.331 -2.099 -1.461 1.304  H7  UO6 39 
UO6 H8  H8  H 0 1 N N N N N N 123.393 114.803 123.454 -3.872 -1.536 1.447  H8  UO6 40 
UO6 H9  H9  H 0 1 N N N N N N 123.921 113.488 124.611 -5.583 -0.924 0.923  H9  UO6 41 
UO6 H10 H10 H 0 1 N N N N N N 121.216 118.883 125.105 -3.256 -5.023 -2.125 H10 UO6 42 
UO6 H11 H11 H 0 1 N N N N N N 120.428 116.019 123.265 -0.863 -3.746 -0.509 H11 UO6 43 
UO6 H12 H12 H 0 1 N N N N N N 127.141 112.708 125.263 -5.970 2.955  -0.727 H12 UO6 44 
UO6 H13 H13 H 0 1 N N N N N N 125.285 125.376 119.540 6.958  -1.950 1.778  H13 UO6 45 
UO6 H14 H14 H 0 1 N N N N N N 129.417 119.609 122.870 3.939  4.473  -0.098 H14 UO6 46 
# 
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 
UO6 O17 S16 DOUB N N 1  
UO6 O19 S16 DOUB N N 2  
UO6 S16 O18 SING N N 3  
UO6 S16 C13 SING N N 4  
UO6 C13 C12 DOUB Y N 5  
UO6 C13 C14 SING Y N 6  
UO6 C12 C11 SING Y N 7  
UO6 O21 S20 DOUB N N 8  
UO6 C14 C15 DOUB Y N 9  
UO6 O22 S20 DOUB N N 10 
UO6 C11 S20 SING N N 11 
UO6 C11 C10 DOUB Y N 12 
UO6 C15 C10 SING Y N 13 
UO6 S20 O23 SING N N 14 
UO6 C10 N09 SING N N 15 
UO6 N09 N08 DOUB N N 16 
UO6 N08 C06 SING N N 17 
UO6 O29 P26 DOUB N N 18 
UO6 C06 N07 DOUB Y N 19 
UO6 C06 C05 SING Y N 20 
UO6 N07 C02 SING Y N 21 
UO6 C24 C05 SING N N 22 
UO6 C24 O25 SING N N 23 
UO6 C05 C04 DOUB Y N 24 
UO6 C02 C01 SING N N 25 
UO6 C02 C03 DOUB Y N 26 
UO6 O28 P26 SING N N 27 
UO6 P26 O25 SING N N 28 
UO6 P26 O27 SING N N 29 
UO6 C04 C03 SING Y N 30 
UO6 C04 C30 SING N N 31 
UO6 C03 O32 SING N N 32 
UO6 C30 O31 DOUB N N 33 
UO6 C01 H1  SING N N 34 
UO6 C01 H2  SING N N 35 
UO6 C01 H3  SING N N 36 
UO6 C12 H4  SING N N 37 
UO6 C14 H5  SING N N 38 
UO6 C15 H6  SING N N 39 
UO6 C24 H7  SING N N 40 
UO6 C24 H8  SING N N 41 
UO6 C30 H9  SING N N 42 
UO6 O27 H10 SING N N 43 
UO6 O28 H11 SING N N 44 
UO6 O32 H12 SING N N 45 
UO6 O18 H13 SING N N 46 
UO6 O23 H14 SING N N 47 
# 
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 
UO6 InChI            InChI                1.06  "InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-16+" 
UO6 InChIKey         InChI                1.06  PNFZSRRRZNXSMF-WUKNDPDISA-N                                                                                                                                                           
UO6 SMILES_CANONICAL CACTVS               3.385 "Cc1nc(N=Nc2ccc(cc2[S](O)(=O)=O)[S](O)(=O)=O)c(CO[P](O)(O)=O)c(C=O)c1O"                                                                                                               
UO6 SMILES           CACTVS               3.385 "Cc1nc(N=Nc2ccc(cc2[S](O)(=O)=O)[S](O)(=O)=O)c(CO[P](O)(O)=O)c(C=O)c1O"                                                                                                               
UO6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(c(c(n1)/N=N/c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)COP(=O)(O)O)C=O)O"                                                                                                                 
UO6 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(c(c(n1)N=Nc2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)COP(=O)(O)O)C=O)O"                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           UO6 
_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        "4-[(~{E})-[4-methanoyl-6-methyl-5-oxidanyl-3-(phosphonooxymethyl)pyridin-2-yl]diazenyl]benzene-1,3-disulfonic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UO6 "Create component" 2023-06-10 PDBJ 
UO6 "Initial release"  2023-11-29 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      UO6 
_pdbx_chem_comp_synonyms.name         Ppads 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
