data_G6N
# 
_chem_comp.id                                    G6N 
_chem_comp.name                                  "[(2~{S},3~{S},4~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2,3-bis(oxidanyl)-5-[oxidanyl-[(2~{R})-2-oxidanylpropoxy]phosphoryl]oxy-pentyl] [(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentyl] hydrogen phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H47 N O24 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-27 
_chem_comp.pdbx_modified_date                    2022-08-26 
_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                        783.559 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G6N 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7QXC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.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 
G6N C2  C1  C 0 1 N N R 28.136 19.324 37.535 -0.992  -3.230 -1.510 C2  G6N 1  
G6N C4  C2  C 0 1 N N R 29.821 17.939 38.765 -1.393  -1.208 -0.103 C4  G6N 2  
G6N C5  C3  C 0 1 N N R 30.518 19.211 36.883 -3.100  -1.901 -1.638 C5  G6N 3  
G6N C6  C4  C 0 1 N N N 31.763 19.878 36.329 -4.619  -1.977 -1.809 C6  G6N 4  
G6N C7  C5  C 0 1 N N N 27.431 17.306 40.653 1.220   -2.385 1.305  C7  G6N 5  
G6N C8  C6  C 0 1 N N N 28.212 18.077 41.664 2.705   -2.234 1.512  C8  G6N 6  
G6N C9  C7  C 0 1 N N R 30.411 15.675 38.254 -0.783  1.019  -0.748 C9  G6N 7  
G6N C10 C8  C 0 1 N N N 30.898 15.001 36.999 -2.023  1.712  -1.314 C10 G6N 8  
G6N C11 C9  C 0 1 N N S 29.540 14.756 39.085 0.475   1.668  -1.329 C11 G6N 9  
G6N C12 C10 C 0 1 N N N 32.233 14.085 34.085 -7.048  1.510  0.306  C12 G6N 10 
G6N O14 O1  O 0 1 N N N 27.662 11.807 43.040 5.764   2.969  -0.934 O14 G6N 11 
G6N C15 C11 C 0 1 N N S 30.401 13.687 39.761 1.715   0.975  -0.764 C15 G6N 12 
G6N C16 C12 C 0 1 N N N 29.588 12.828 40.703 2.973   1.624  -1.345 C16 G6N 13 
G6N C17 C13 C 0 1 N N N 30.946 13.523 44.123 8.076   1.023  -0.139 C17 G6N 14 
G6N C18 C14 C 0 1 N N R 31.721 12.976 45.302 8.770   0.144  0.904  C18 G6N 15 
G6N C19 C15 C 0 1 N N S 32.386 11.629 44.990 10.252  0.516  0.982  C19 G6N 16 
G6N C20 C16 C 0 1 N N S 33.374 11.120 46.049 10.945  -0.363 2.024  C20 G6N 17 
G6N O21 O2  O 0 1 N N N 33.479 10.181 48.268 13.049  -0.728 3.155  O21 G6N 18 
G6N C1  C17 C 0 1 N N S 29.312 20.133 37.010 -2.504  -3.307 -1.742 C1  G6N 19 
G6N C3  C18 C 0 1 N N R 28.490 18.689 38.879 -0.728  -2.586 -0.145 C3  G6N 20 
G6N O1  O3  O 0 1 N N N 30.846 18.751 38.208 -2.792  -1.347 -0.357 O1  G6N 21 
G6N O2  O4  O 0 1 N N N 29.634 16.845 37.924 -0.809  -0.366 -1.099 O2  G6N 22 
G6N N1  N1  N 0 1 N N N 27.490 17.766 39.391 0.716   -2.439 0.056  N1  G6N 23 
G6N O3  O5  O 0 1 N N N 26.992 20.158 37.634 -0.437  -4.547 -1.532 O3  G6N 24 
G6N O4  O6  O 0 1 N N N 28.970 20.703 35.745 -2.761  -3.839 -3.043 O4  G6N 25 
G6N O5  O7  O 0 1 N N N 32.029 21.115 36.977 -5.161  -0.655 -1.846 O5  G6N 26 
G6N O6  O8  O 0 1 N N N 26.773 16.315 40.983 0.479   -2.457 2.262  O6  G6N 27 
G6N O7  O9  O 0 1 N N N 31.941 15.842 36.455 -3.191  1.198  -0.671 O7  G6N 28 
G6N P1  P1  P 0 1 N N N 33.393 15.198 36.199 -4.617  1.944  -0.716 P1  G6N 29 
G6N O8  O10 O 0 1 N N N 33.051 13.922 35.282 -5.707  1.068  0.082  O8  G6N 30 
G6N C13 C19 C 0 1 N N S 31.123 13.062 33.965 -7.774  0.501  1.199  C13 G6N 31 
G6N C14 C20 C 0 1 N N N 31.167 12.028 35.057 -9.167  1.034  1.541  C14 G6N 32 
G6N O9  O11 O 0 1 N N N 28.515 14.112 38.329 0.501   3.053  -0.978 O9  G6N 33 
G6N O10 O12 O 0 1 N N N 29.016 13.685 41.747 4.131   1.056  -0.730 O10 G6N 34 
G6N P2  P2  P 0 1 N N N 28.534 13.030 43.133 5.631   1.505  -1.102 P2  G6N 35 
G6N O11 O13 O 0 1 N N N 29.951 12.533 43.711 6.673   0.756  -0.129 O11 G6N 36 
G6N O12 O14 O 0 1 N N N 27.994 14.191 43.924 5.946   1.110  -2.631 O12 G6N 37 
G6N O13 O15 O 0 1 N N N 33.882 14.653 37.514 -5.084  2.115  -2.248 O13 G6N 38 
G6N C21 C21 C 0 1 N N N 32.665 10.919 47.374 12.427  0.010  2.102  C21 G6N 39 
G6N O15 O16 O 0 1 N N N 34.214 16.208 35.452 -4.497  3.277  -0.085 O15 G6N 40 
G6N O16 O17 O 0 1 N N N 31.471 14.310 40.481 1.689   -0.410 -1.115 O16 G6N 41 
G6N O17 O18 O 0 1 N N N 29.831 13.712 33.951 -7.896  -0.744 0.509  O17 G6N 42 
G6N O18 O19 O 0 1 N N N 30.792 12.810 46.377 8.643   -1.230 0.529  O18 G6N 43 
G6N O19 O20 O 0 1 N N N 34.503 11.979 46.261 10.818  -1.736 1.649  O19 G6N 44 
G6N O20 O21 O 0 1 N N N 33.013 11.705 43.710 10.378  1.890  1.357  O20 G6N 45 
G6N H1  H1  H 0 1 N N N 27.935 18.513 36.820 -0.531  -2.627 -2.293 H1  G6N 46 
G6N H2  H2  H 0 1 N N N 30.116 17.602 39.770 -1.245  -0.763 0.881  H2  G6N 47 
G6N H3  H3  H 0 1 N N N 30.251 18.358 36.241 -2.678  -1.268 -2.418 H3  G6N 48 
G6N H4  H4  H 0 1 N N N 32.622 19.207 36.475 -4.854  -2.492 -2.740 H4  G6N 49 
G6N H5  H5  H 0 1 N N N 31.620 20.062 35.254 -5.052  -2.523 -0.971 H5  G6N 50 
G6N H6  H6  H 0 1 N N N 28.085 17.617 42.655 2.923   -2.209 2.579  H6  G6N 51 
G6N H7  H7  H 0 1 N N N 29.277 18.067 41.390 3.223   -3.077 1.055  H7  G6N 52 
G6N H8  H8  H 0 1 N N N 27.850 19.115 41.692 3.044   -1.306 1.050  H8  G6N 53 
G6N H9  H9  H 0 1 N N N 31.283 15.970 38.856 -0.774  1.118  0.338  H9  G6N 54 
G6N H10 H10 H 0 1 N N N 30.074 14.903 36.277 -1.953  2.785  -1.135 H10 G6N 55 
G6N H11 H11 H 0 1 N N N 31.299 14.004 37.235 -2.087  1.526  -2.386 H11 G6N 56 
G6N H12 H12 H 0 1 N N N 29.074 15.359 39.878 0.466   1.569  -2.415 H12 G6N 57 
G6N H13 H13 H 0 1 N N N 32.885 13.996 33.204 -7.032  2.483  0.796  H13 G6N 58 
G6N H14 H14 H 0 1 N N N 31.781 15.088 34.107 -7.568  1.590  -0.648 H14 G6N 59 
G6N H15 H15 H 0 1 N N N 30.819 13.039 38.976 1.724   1.074  0.322  H15 G6N 60 
G6N H16 H16 H 0 1 N N N 28.779 12.332 40.147 3.009   1.448  -2.420 H16 G6N 61 
G6N H17 H17 H 0 1 N N N 30.236 12.067 41.163 2.949   2.697  -1.153 H17 G6N 62 
G6N H18 H18 H 0 1 N N N 31.635 13.724 43.289 8.248   2.073  0.099  H18 G6N 63 
G6N H19 H19 H 0 1 N N N 30.441 14.456 44.414 8.481   0.803  -1.127 H19 G6N 64 
G6N H20 H20 H 0 1 N N N 32.501 13.698 45.584 8.304   0.299  1.877  H20 G6N 65 
G6N H21 H21 H 0 1 N N N 31.578 10.885 44.929 10.717  0.361  0.008  H21 G6N 66 
G6N H22 H22 H 0 1 N N N 33.738 10.137 45.714 10.480  -0.208 2.997  H22 G6N 67 
G6N H23 H23 H 0 1 N N N 33.020 10.064 49.092 13.992  -0.542 3.262  H23 G6N 68 
G6N H24 H24 H 0 1 N N N 29.547 20.928 37.732 -2.956  -3.951 -0.988 H24 G6N 69 
G6N H25 H25 H 0 1 N N N 28.626 19.501 39.608 -1.144  -3.216 0.641  H25 G6N 70 
G6N H26 H26 H 0 1 N N N 26.789 17.447 38.753 1.309   -2.382 -0.710 H26 G6N 71 
G6N H27 H27 H 0 1 N N N 26.258 19.652 37.962 -0.568  -5.014 -2.368 H27 G6N 72 
G6N H28 H28 H 0 1 N N N 28.217 21.273 35.847 -3.701  -3.912 -3.259 H28 G6N 73 
G6N H29 H29 H 0 1 N N N 32.813 21.505 36.607 -6.126  -0.627 -1.888 H29 G6N 74 
G6N H30 H30 H 0 1 N N N 31.258 12.539 33.007 -7.206  0.354  2.117  H30 G6N 75 
G6N H31 H31 H 0 1 N N N 32.152 11.539 35.060 -9.735  1.181  0.623  H31 G6N 76 
G6N H34 H34 H 0 1 N N N 28.004 13.551 38.901 0.510   3.217  -0.025 H34 G6N 77 
G6N H35 H35 H 0 1 N N N 27.136 13.970 44.267 5.878   0.163  -2.815 H35 G6N 78 
G6N H36 H36 H 0 1 N N N 34.719 15.047 37.729 -5.212  1.279  -2.716 H36 G6N 79 
G6N H37 H37 H 0 1 N N N 32.440 11.901 47.816 12.911  -0.228 1.155  H37 G6N 80 
G6N H38 H38 H 0 1 N N N 31.727 10.371 47.203 12.523  1.077  2.301  H38 G6N 81 
G6N H39 H39 H 0 1 N N N 32.003 13.643 40.899 1.680   -0.574 -2.068 H39 G6N 82 
G6N H40 H40 H 0 1 N N N 29.147 13.057 33.875 -8.392  -0.688 -0.319 H40 G6N 83 
G6N H41 H41 H 0 1 N N N 31.245 12.466 47.138 9.036   -1.441 -0.329 H41 G6N 84 
G6N H42 H42 H 0 1 N N N 35.068 11.602 46.926 11.211  -1.947 0.791  H42 G6N 85 
G6N H43 H43 H 0 1 N N N 33.427 10.874 43.510 9.985   2.101  2.215  H43 G6N 86 
G6N C23 C23 C 0 1 N N N ?      ?      ?      -9.893  0.026  2.434  C23 G6N 87 
G6N C24 C24 C 0 1 N N N ?      ?      ?      -11.286 0.558  2.776  C24 G6N 88 
G6N O22 O22 O 0 1 N N N ?      ?      ?      -9.044  2.279  2.231  O22 G6N 89 
G6N O23 O23 O 0 1 N N N ?      ?      ?      -10.015 -1.220 1.744  O23 G6N 90 
G6N O24 O24 O 0 1 N N N ?      ?      ?      -11.920 -0.326 3.703  O24 G6N 91 
G6N H32 H32 H 0 1 N N N ?      ?      ?      -9.325  -0.122 3.352  H32 G6N 92 
G6N H33 H33 H 0 1 N N N ?      ?      ?      -11.197 1.548  3.222  H33 G6N 93 
G6N H44 H44 H 0 1 N N N ?      ?      ?      -11.884 0.622  1.867  H44 G6N 94 
G6N H45 H45 H 0 1 N N N ?      ?      ?      -8.549  2.223  3.059  H45 G6N 95 
G6N H46 H46 H 0 1 N N N ?      ?      ?      -10.511 -1.164 0.916  H46 G6N 96 
G6N H47 H47 H 0 1 N N N ?      ?      ?      -12.809 -0.051 3.965  H47 G6N 97 
# 
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 
G6N O17 C13 SING N N 1  
G6N C13 C12 SING N N 2  
G6N C13 C14 SING N N 3  
G6N C12 O8  SING N N 4  
G6N O8  P1  SING N N 5  
G6N O15 P1  DOUB N N 6  
G6N O4  C1  SING N N 7  
G6N P1  O7  SING N N 8  
G6N P1  O13 SING N N 9  
G6N C6  C5  SING N N 10 
G6N C6  O5  SING N N 11 
G6N O7  C10 SING N N 12 
G6N C5  C1  SING N N 13 
G6N C5  O1  SING N N 14 
G6N C10 C9  SING N N 15 
G6N C1  C2  SING N N 16 
G6N C2  O3  SING N N 17 
G6N C2  C3  SING N N 18 
G6N O2  C9  SING N N 19 
G6N O2  C4  SING N N 20 
G6N O1  C4  SING N N 21 
G6N C9  C11 SING N N 22 
G6N O9  C11 SING N N 23 
G6N C4  C3  SING N N 24 
G6N C3  N1  SING N N 25 
G6N C11 C15 SING N N 26 
G6N N1  C7  SING N N 27 
G6N C15 O16 SING N N 28 
G6N C15 C16 SING N N 29 
G6N C7  O6  DOUB N N 30 
G6N C7  C8  SING N N 31 
G6N C16 O10 SING N N 32 
G6N O10 P2  SING N N 33 
G6N O14 P2  DOUB N N 34 
G6N P2  O11 SING N N 35 
G6N P2  O12 SING N N 36 
G6N O20 C19 SING N N 37 
G6N O11 C17 SING N N 38 
G6N C17 C18 SING N N 39 
G6N C19 C18 SING N N 40 
G6N C19 C20 SING N N 41 
G6N C18 O18 SING N N 42 
G6N C20 O19 SING N N 43 
G6N C20 C21 SING N N 44 
G6N C21 O21 SING N N 45 
G6N C2  H1  SING N N 46 
G6N C4  H2  SING N N 47 
G6N C5  H3  SING N N 48 
G6N C6  H4  SING N N 49 
G6N C6  H5  SING N N 50 
G6N C8  H6  SING N N 51 
G6N C8  H7  SING N N 52 
G6N C8  H8  SING N N 53 
G6N C9  H9  SING N N 54 
G6N C10 H10 SING N N 55 
G6N C10 H11 SING N N 56 
G6N C11 H12 SING N N 57 
G6N C12 H13 SING N N 58 
G6N C12 H14 SING N N 59 
G6N C15 H15 SING N N 60 
G6N C16 H16 SING N N 61 
G6N C16 H17 SING N N 62 
G6N C17 H18 SING N N 63 
G6N C17 H19 SING N N 64 
G6N C18 H20 SING N N 65 
G6N C19 H21 SING N N 66 
G6N C20 H22 SING N N 67 
G6N O21 H23 SING N N 68 
G6N C1  H24 SING N N 69 
G6N C3  H25 SING N N 70 
G6N N1  H26 SING N N 71 
G6N O3  H27 SING N N 72 
G6N O4  H28 SING N N 73 
G6N O5  H29 SING N N 74 
G6N C13 H30 SING N N 75 
G6N C14 H31 SING N N 76 
G6N O9  H34 SING N N 77 
G6N O12 H35 SING N N 78 
G6N O13 H36 SING N N 79 
G6N C21 H37 SING N N 80 
G6N C21 H38 SING N N 81 
G6N O16 H39 SING N N 82 
G6N O17 H40 SING N N 83 
G6N O18 H41 SING N N 84 
G6N O19 H42 SING N N 85 
G6N O20 H43 SING N N 86 
G6N C14 C23 SING N N 87 
G6N C24 C23 SING N N 88 
G6N O22 C14 SING N N 89 
G6N O23 C23 SING N N 90 
G6N O24 C24 SING N N 91 
G6N C23 H32 SING N N 92 
G6N C24 H33 SING N N 93 
G6N C24 H44 SING N N 94 
G6N O22 H45 SING N N 95 
G6N O23 H46 SING N N 96 
G6N O24 H47 SING N N 97 
# 
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 
G6N InChI            InChI                1.06  "InChI=1S/C23H47NO24P2/c1-9(28)24-17-22(38)21(37)15(4-27)47-23(17)48-16(8-46-50(41,42)44-6-13(32)19(35)11(30)3-26)20(36)14(33)7-45-49(39,40)43-5-12(31)18(34)10(29)2-25/h10-23,25-27,29-38H,2-8H2,1H3,(H,24,28)(H,39,40)(H,41,42)/t10-,11?,12+,13-,14-,15+,16+,17+,18-,19?,20-,21+,22+,23+/m0/s1" 
G6N InChIKey         InChI                1.06  CTFVIOIQZHDZBZ-PFSLZBRHSA-N                                                                                                                                                                                                                                                                       
G6N SMILES_CANONICAL CACTVS               3.385 "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H](CO[P](O)(=O)OC[C@H](O)C(O)C(O)CO)[C@@H](O)[C@@H](O)CO[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO"                                                                                                                                          
G6N SMILES           CACTVS               3.385 "CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH](CO[P](O)(=O)OC[CH](O)C(O)C(O)CO)[CH](O)[CH](O)CO[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CO"                                                                                                                                                               
G6N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H](COP(=O)(O)OC[C@@H]([C@H]([C@H](CO)O)O)O)[C@H]([C@H](COP(=O)(O)OC[C@H]([C@H]([C@H](CO)O)O)O)O)O)CO)O)O"                                                                                                                                           
G6N SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NC1C(C(C(OC1OC(COP(=O)(O)OCC(C(C(CO)O)O)O)C(C(COP(=O)(O)OCC(C(C(CO)O)O)O)O)O)CO)O)O"                                                                                                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           G6N 
_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~{R},3~{S},4~{S})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)-5-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentoxy]phosphoryl]oxy-pentyl] [(2~{S},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentyl] hydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
G6N "Create component"  2022-01-27 PDBE 
G6N "Modify descriptor" 2022-08-22 RCSB 
G6N "Initial release"   2022-08-31 RCSB 
# 
