data_UV6
# 
_chem_comp.id                                    UV6 
_chem_comp.name                                  "~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-2-[[(2~{R},4~{R})-4-methyl-2-oxidanyl-3,4-dihydro-2~{H}-chromen-7-yl]oxy]-4,5-bis(oxidanyl)oxan-3-yl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H25 N O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-22 
_chem_comp.pdbx_modified_date                    2024-05-17 
_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                        383.393 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UV6 
_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        8JL4 
_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 
UV6 C5    C1  C 0 1 N N N N N N 176.801 170.174 161.644 5.704  0.370  -0.468 C5    UV6 1  
UV6 C6    C2  C 0 1 N N R N N N 176.559 169.508 162.986 5.470  -0.388 0.845  C6    UV6 2  
UV6 C8    C3  C 0 1 N N N N N N 184.774 169.586 164.339 -2.179 -3.268 -0.207 C8    UV6 3  
UV6 C13   C4  C 0 1 Y N N N N N 178.879 168.421 162.564 3.146  -0.426 0.298  C13   UV6 4  
UV6 C17   C5  C 0 1 N N R N N N 177.677 169.499 160.702 4.600  1.420  -0.620 C17   UV6 5  
UV6 C1    C6  C 0 1 N N N N N N 185.626 170.788 164.716 -2.103 -4.547 -1.000 C1    UV6 6  
UV6 "C1'" C7  C 0 1 N N R N N N 184.670 167.143 163.249 -2.877 -0.947 0.047  "C1'" UV6 7  
UV6 C11   C8  C 0 1 Y N N N N N 179.986 168.589 160.412 2.117  1.439  -0.802 C11   UV6 8  
UV6 C12   C9  C 0 1 Y N N N N N 178.856 168.822 161.256 3.257  0.785  -0.363 C12   UV6 9  
UV6 C14   C10 C 0 1 Y N N N N N 180.045 167.759 163.094 1.890  -0.979 0.521  C14   UV6 10 
UV6 C18   C11 C 0 1 N N N N N N 177.602 169.802 159.203 4.630  1.990  -2.039 C18   UV6 11 
UV6 C2    C12 C 0 1 Y N N N N N 181.119 167.944 160.938 0.869  0.891  -0.582 C2    UV6 12 
UV6 "C2'" C13 C 0 1 N N R N N N 185.717 166.380 162.598 -4.088 -0.131 -0.414 "C2'" UV6 13 
UV6 "C3'" C14 C 0 1 N N S N N N 185.234 165.153 161.935 -4.110 1.201  0.344  "C3'" UV6 14 
UV6 "C4'" C15 C 0 1 N N R N N N 184.228 165.454 160.789 -2.789 1.936  0.105  "C4'" UV6 15 
UV6 "C5'" C16 C 0 1 N N N N N N 183.127 164.572 160.836 -2.779 3.240  0.907  "C5'" UV6 16 
UV6 C9    C17 C 0 1 Y N N N N N 181.165 167.528 162.273 0.753  -0.322 0.082  C9    UV6 17 
UV6 CAA   C18 C 0 1 N N S N N N 183.527 167.419 162.313 -1.602 -0.130 -0.178 CAA   UV6 18 
UV6 N9    N1  N 0 1 N N N N N N 185.399 168.419 163.687 -2.803 -2.191 -0.724 N9    UV6 19 
UV6 O1    O1  O 0 1 N N N N N N 183.622 169.610 164.573 -1.678 -3.208 0.896  O1    UV6 20 
UV6 "O2'" O2  O 0 1 N N N N N N 186.714 166.011 163.623 -5.287 -0.857 -0.138 "O2'" UV6 21 
UV6 "O3'" O3  O 0 1 N N N N N N 186.363 164.502 161.372 -5.195 2.001  -0.129 "O3'" UV6 22 
UV6 O5    O4  O 0 1 N N N N N N 183.784 166.921 160.947 -1.702 1.109  0.527  O5    UV6 23 
UV6 "O5'" O5  O 0 1 N N N N N N 183.613 163.260 160.739 -1.597 3.981  0.596  "O5'" UV6 24 
UV6 O6    O6  O 0 1 N N N N N N 176.298 170.461 163.896 6.542  -1.306 1.068  O6    UV6 25 
UV6 O7    O7  O 0 1 N N N N N N 177.723 168.644 163.489 4.239  -1.103 0.738  O7    UV6 26 
UV6 OP3   O8  O 0 1 N N N N N N 182.340 166.860 162.811 -0.474 -0.863 0.302  OP3   UV6 27 
UV6 H1    H1  H 0 1 N N N N N N 177.234 171.165 161.843 6.676  0.862  -0.441 H1    UV6 28 
UV6 H2    H2  H 0 1 N N N N N N 175.823 170.293 161.155 5.667  -0.326 -1.306 H2    UV6 29 
UV6 H3    H3  H 0 1 N N N N N N 175.686 168.848 162.875 5.413  0.319  1.672  H3    UV6 30 
UV6 H4    H4  H 0 1 N N N N N N 177.065 168.587 160.640 4.764  2.225  0.097  H4    UV6 31 
UV6 H5    H5  H 0 1 N N N N N N 184.992 171.555 165.185 -1.565 -5.300 -0.424 H5    UV6 32 
UV6 H6    H6  H 0 1 N N N N N N 186.408 170.476 165.424 -3.111 -4.904 -1.212 H6    UV6 33 
UV6 H7    H7  H 0 1 N N N N N N 186.095 171.203 163.812 -1.578 -4.363 -1.938 H7    UV6 34 
UV6 H8    H8  H 0 1 N N N N N N 184.302 166.611 164.138 -2.977 -1.181 1.107  H8    UV6 35 
UV6 H9    H9  H 0 1 N N N N N N 179.969 168.906 159.380 2.205  2.383  -1.319 H9    UV6 36 
UV6 H10   H10 H 0 1 N N N N N N 180.059 167.439 164.125 1.801  -1.923 1.037  H10   UV6 37 
UV6 H11   H11 H 0 1 N N N N N N 176.652 170.308 158.978 3.847  2.740  -2.146 H11   UV6 38 
UV6 H12   H12 H 0 1 N N N N N N 178.441 170.454 158.918 5.601  2.449  -2.225 H12   UV6 39 
UV6 H13   H13 H 0 1 N N N N N N 177.660 168.861 158.636 4.465  1.187  -2.757 H13   UV6 40 
UV6 H14   H14 H 0 1 N N N N N N 181.971 167.766 160.299 -0.016 1.406  -0.927 H14   UV6 41 
UV6 H15   H15 H 0 1 N N N N N N 186.207 167.016 161.846 -4.014 0.059  -1.485 H15   UV6 42 
UV6 H16   H16 H 0 1 N N N N N N 184.742 164.502 162.673 -4.234 1.011  1.410  H16   UV6 43 
UV6 H17   H17 H 0 1 N N N N N N 184.757 165.351 159.830 -2.684 2.161  -0.956 H17   UV6 44 
UV6 H18   H18 H 0 1 N N N N N N 182.447 164.780 159.997 -3.657 3.831  0.649  H18   UV6 45 
UV6 H19   H19 H 0 1 N N N N N N 182.587 164.700 161.786 -2.794 3.011  1.972  H19   UV6 46 
UV6 H20   H20 H 0 1 N N N N N N 183.405 168.511 162.255 -1.481 0.068  -1.244 H20   UV6 47 
UV6 H21   H21 H 0 1 N N N N N N 186.383 168.464 163.516 -3.204 -2.239 -1.606 H21   UV6 48 
UV6 H22   H22 H 0 1 N N N N N N 187.030 166.796 164.055 -6.095 -0.398 -0.405 H22   UV6 49 
UV6 H23   H23 H 0 1 N N N N N N 186.992 164.309 162.057 -5.270 2.860  0.308  H23   UV6 50 
UV6 H24   H24 H 0 1 N N N N N N 182.886 162.649 160.769 -1.524 4.821  1.069  H24   UV6 51 
UV6 H25   H25 H 0 1 N N N N N N 176.144 170.058 164.742 6.458  -1.819 1.883  H25   UV6 52 
# 
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 
UV6 C18   C17   SING N N 1  
UV6 C11   C2    DOUB Y N 2  
UV6 C11   C12   SING Y N 3  
UV6 C17   C12   SING N N 4  
UV6 C17   C5    SING N N 5  
UV6 "O5'" "C5'" SING N N 6  
UV6 "C4'" "C5'" SING N N 7  
UV6 "C4'" O5    SING N N 8  
UV6 "C4'" "C3'" SING N N 9  
UV6 C2    C9    SING Y N 10 
UV6 O5    CAA   SING N N 11 
UV6 C12   C13   DOUB Y N 12 
UV6 "O3'" "C3'" SING N N 13 
UV6 C5    C6    SING N N 14 
UV6 "C3'" "C2'" SING N N 15 
UV6 C9    OP3   SING N N 16 
UV6 C9    C14   DOUB Y N 17 
UV6 CAA   OP3   SING N N 18 
UV6 CAA   "C1'" SING N N 19 
UV6 C13   C14   SING Y N 20 
UV6 C13   O7    SING N N 21 
UV6 "C2'" "C1'" SING N N 22 
UV6 "C2'" "O2'" SING N N 23 
UV6 C6    O7    SING N N 24 
UV6 C6    O6    SING N N 25 
UV6 "C1'" N9    SING N N 26 
UV6 N9    C8    SING N N 27 
UV6 C8    O1    DOUB N N 28 
UV6 C8    C1    SING N N 29 
UV6 C5    H1    SING N N 30 
UV6 C5    H2    SING N N 31 
UV6 C6    H3    SING N N 32 
UV6 C17   H4    SING N N 33 
UV6 C1    H5    SING N N 34 
UV6 C1    H6    SING N N 35 
UV6 C1    H7    SING N N 36 
UV6 "C1'" H8    SING N N 37 
UV6 C11   H9    SING N N 38 
UV6 C14   H10   SING N N 39 
UV6 C18   H11   SING N N 40 
UV6 C18   H12   SING N N 41 
UV6 C18   H13   SING N N 42 
UV6 C2    H14   SING N N 43 
UV6 "C2'" H15   SING N N 44 
UV6 "C3'" H16   SING N N 45 
UV6 "C4'" H17   SING N N 46 
UV6 "C5'" H18   SING N N 47 
UV6 "C5'" H19   SING N N 48 
UV6 CAA   H20   SING N N 49 
UV6 N9    H21   SING N N 50 
UV6 "O2'" H22   SING N N 51 
UV6 "O3'" H23   SING N N 52 
UV6 "O5'" H24   SING N N 53 
UV6 O6    H25   SING N N 54 
# 
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 
UV6 InChI            InChI                1.06  "InChI=1S/C18H25NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-4,6,8,13-18,20,22-24H,5,7H2,1-2H3,(H,19,21)/t8-,13-,14-,15-,16-,17-,18-/m1/s1" 
UV6 InChIKey         InChI                1.06  STEBYXKOKBUTKJ-ZAIAHUIPSA-N                                                                                                                                                            
UV6 SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1C[C@H](O)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)ccc12"                                                                                                        
UV6 SMILES           CACTVS               3.385 "C[CH]1C[CH](O)Oc2cc(O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3NC(C)=O)ccc12"                                                                                                                  
UV6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1C[C@@H](Oc2c1ccc(c2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O"                                                                                                     
UV6 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CC(Oc2c1ccc(c2)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O"                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           UV6 
_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        "~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-2-[[(2~{R},4~{R})-4-methyl-2-oxidanyl-3,4-dihydro-2~{H}-chromen-7-yl]oxy]-4,5-bis(oxidanyl)oxan-3-yl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UV6 "Create component" 2023-06-22 PDBJ 
UV6 "Initial release"  2024-05-22 RCSB 
# 
