data_UAG
# 
_chem_comp.id                                    UAG 
_chem_comp.name                                  "URIDINE-5'-DIPHOSPHATE-N-ACETYLMURAMOYL-L-ALANINE-D-GLUTAMATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H43 N5 O23 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        879.608 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UAG 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4UAG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
UAG C6     C6     C 0 1 N N N 51.373 1.133  12.878 -2.772 2.725  -9.584  C6     UAG 1   
UAG C5     C5     C 0 1 N N N 52.710 1.282  13.068 -2.087 3.632  -10.312 C5     UAG 2   
UAG C4     C4     C 0 1 N N N 53.617 1.381  11.932 -0.719 3.399  -10.594 C4     UAG 3   
UAG O4     O4     O 0 1 N N N 54.805 1.648  11.954 -0.080 4.203  -11.248 O4     UAG 4   
UAG N3     N3     N 0 1 N N N 53.004 1.180  10.702 -0.130 2.278  -10.130 N3     UAG 5   
UAG C2     C2     C 0 1 N N N 51.613 1.103  10.458 -0.836 1.392  -9.403  C2     UAG 6   
UAG O2     O2     O 0 1 N N N 51.168 1.030  9.296  -0.291 0.386  -8.992  O2     UAG 7   
UAG N1     N1     N 0 1 N N N 50.806 1.074  11.616 -2.137 1.600  -9.133  N1     UAG 8   
UAG C1B    C1*    C 0 1 N N R 49.338 0.879  11.389 -2.880 0.615  -8.343  C1B    UAG 9   
UAG C2B    C2*    C 0 1 N N R 48.819 -0.485 11.877 -2.790 -0.789 -8.990  C2B    UAG 10  
UAG "O2'"  O2*    O 0 1 N N N 48.915 -1.523 10.900 -3.807 -0.961 -9.980  "O2'"  UAG 11  
UAG C3B    C3*    C 0 1 N N S 47.363 -0.248 12.269 -3.037 -1.723 -7.777  C3B    UAG 12  
UAG O3B    O3*    O 0 1 N N N 46.589 -0.333 11.048 -4.402 -2.143 -7.738  O3B    UAG 13  
UAG C4B    C4*    C 0 1 N N R 47.444 1.222  12.771 -2.701 -0.845 -6.555  C4B    UAG 14  
UAG O4B    O4*    O 0 1 N N N 48.658 1.808  12.232 -2.264 0.430  -7.050  O4B    UAG 15  
UAG C5B    C5*    C 0 1 N N N 47.470 1.398  14.256 -1.583 -1.497 -5.738  C5B    UAG 16  
UAG O5B    O5*    O 0 1 N N N 48.623 0.747  14.728 -1.274 -0.673 -4.613  O5B    UAG 17  
UAG PA     PA     P 0 1 N N R 49.148 1.138  16.183 -0.097 -1.415 -3.802  PA     UAG 18  
UAG O1A    O1A    O 0 1 N N N 50.012 -0.019 16.656 -0.565 -2.749 -3.364  O1A    UAG 19  
UAG O2A    O2A    O 0 1 N N N 49.723 2.510  16.101 1.187  -1.584 -4.757  O2A    UAG 20  
UAG O3A    O3A    O 0 1 N N N 47.747 1.196  17.053 0.303  -0.537 -2.514  O3A    UAG 21  
UAG PB     PB     P 0 1 N N R 47.457 2.160  18.406 1.478  -1.334 -1.755  PB     UAG 22  
UAG O1B    O1B    O 0 1 N N N 46.818 3.470  18.078 2.635  -1.490 -2.664  O1B    UAG 23  
UAG O2B    O2B    O 0 1 N N N 48.638 2.157  19.285 0.943  -2.786 -1.312  O2B    UAG 24  
UAG "C1'"  "C1'"  C 0 1 N N R 46.631 -0.081 19.514 2.969  -1.262 0.177   "C1'"  UAG 25  
UAG "O1'"  "O1'"  O 0 1 N N N 46.314 1.192  18.972 1.930  -0.508 -0.449  "O1'"  UAG 26  
UAG "C2'"  "C2'"  C 0 1 N N R 45.577 -1.107 19.074 2.928  -1.018 1.688   "C2'"  UAG 27  
UAG "N2'"  "N2'"  N 0 1 N N N 45.586 -1.211 17.619 1.639  -1.464 2.222   "N2'"  UAG 28  
UAG "C7'"  "C7'"  C 0 1 N N N 46.175 -2.239 17.007 1.490  -2.733 2.652   "C7'"  UAG 29  
UAG "O7'"  "O7'"  O 0 1 N N N 46.529 -3.263 17.603 2.424  -3.505 2.596   "O7'"  UAG 30  
UAG "C8'"  "C8'"  C 0 1 N N N 46.262 -2.181 15.485 0.164  -3.191 3.201   "C8'"  UAG 31  
UAG "C3'"  "C3'"  C 0 1 N N R 44.212 -0.625 19.604 3.113  0.479  1.956   "C3'"  UAG 32  
UAG "O3'"  "O3'"  O 0 1 N N N 43.137 -1.545 19.259 3.233  0.703  3.362   "O3'"  UAG 33  
UAG "C4'"  "C4'"  C 0 1 N N S 44.290 -0.540 21.116 4.387  0.955  1.249   "C4'"  UAG 34  
UAG "O4'"  "O4'"  O 0 1 N N N 43.034 -0.114 21.633 4.495  2.375  1.363   "O4'"  UAG 35  
UAG "C5'"  "C5'"  C 0 1 N N R 45.392 0.423  21.548 4.313  0.562  -0.228  "C5'"  UAG 36  
UAG "O5'"  "O5'"  O 0 1 N N N 46.671 0.045  20.937 4.232  -0.856 -0.346  "O5'"  UAG 37  
UAG "C6'"  "C6'"  C 0 1 N N N 45.601 0.351  23.060 5.566  1.061  -0.950  "C6'"  UAG 38  
UAG "O6'"  "O6'"  O 0 1 N N N 46.147 -0.910 23.445 5.499  0.694  -2.329  "O6'"  UAG 39  
UAG C18    C18    C 0 1 N N R 42.301 -1.554 18.069 1.967  1.190  3.813   C18    UAG 40  
UAG C20    C20    C 0 1 N N N 40.817 -1.261 18.327 1.945  2.717  3.720   C20    UAG 41  
UAG C19    C19    C 0 1 N N N 42.745 -2.452 16.980 1.748  0.770  5.243   C19    UAG 42  
UAG O18    O18    O 0 1 N N N 42.957 -2.025 15.836 2.592  0.119  5.821   O18    UAG 43  
UAG N4     N4     N 0 1 N N N 43.141 -3.638 17.440 0.613  1.119  5.882   N4     UAG 44  
UAG C21    C21    C 0 1 N N S 43.601 -4.722 16.587 0.400  0.711  7.273   C21    UAG 45  
UAG C23    C23    C 0 1 N N N 43.663 -6.049 17.344 0.954  1.785  8.210   C23    UAG 46  
UAG C22    C22    C 0 1 N N N 42.790 -4.862 15.316 -1.075 0.537  7.525   C22    UAG 47  
UAG O19    O19    O 0 1 N N N 43.357 -5.095 14.239 -1.870 0.735  6.631   O19    UAG 48  
UAG N5     N5     N 0 1 N N N 41.492 -4.588 15.416 -1.511 0.162  8.744   N5     UAG 49  
UAG C24    C24    C 0 1 N N R 40.718 -4.362 14.213 -2.945 -0.006 8.989   C24    UAG 50  
UAG C25    C25    C 0 1 N N N 39.712 -3.212 14.324 -3.253 0.309  10.454  C25    UAG 51  
UAG C26    C26    C 0 1 N N N 39.292 -2.731 12.954 -2.850 1.753  10.760  C26    UAG 52  
UAG C27    C27    C 0 1 N N N 38.352 -1.566 12.987 -3.153 2.064  12.203  C27    UAG 53  
UAG O20    O20    O 0 1 N N N 38.487 -0.694 13.872 -3.641 1.217  12.914  O20    UAG 54  
UAG O21    O21    O 0 1 N N N 37.502 -1.496 12.083 -2.880 3.281  12.699  O21    UAG 55  
UAG C28    C28    C 0 1 N N N 40.091 -5.631 13.651 -3.342 -1.428 8.687   C28    UAG 56  
UAG O22    O22    O 0 1 N N N 40.444 -6.033 12.523 -4.459 -1.673 8.295   O22    UAG 57  
UAG O23    O23    O 0 1 N N N 39.354 -6.269 14.412 -2.456 -2.422 8.854   O23    UAG 58  
UAG H6     H6     H 0 1 N N N 50.731 1.058  13.771 -3.816 2.886  -9.360  H6     UAG 59  
UAG H5     H5     H 0 1 N N N 53.050 1.321  14.116 -2.575 4.525  -10.675 H5     UAG 60  
UAG HN3    HN3    H 0 1 N N N 53.632 1.079  9.905  0.806  2.111  -10.319 HN3    UAG 61  
UAG H1B    H1*    H 0 1 N N N 49.166 0.987  10.292 -3.921 0.920  -8.231  H1B    UAG 62  
UAG H2B    H2*    H 0 1 N N N 49.445 -0.844 12.726 -1.802 -0.958 -9.418  H2B    UAG 63  
UAG "HO'2" 2HO*   H 0 0 N N N 48.594 -2.365 11.201 -3.696 -1.850 -10.343 "HO'2" UAG 64  
UAG H3B    H3*    H 0 1 N N N 46.912 -0.946 13.011 -2.374 -2.587 -7.819  H3B    UAG 65  
UAG "HO'3" 3HO*   H 0 0 N N N 45.682 -0.185 11.292 -4.566 -2.635 -8.555  "HO'3" UAG 66  
UAG H4B    H4*    H 0 1 N N N 46.507 1.716  12.421 -3.588 -0.719 -5.935  H4B    UAG 67  
UAG "H5'1" 1H5*   H 0 0 N N N 47.410 2.465  14.571 -0.696 -1.609 -6.361  "H5'1" UAG 68  
UAG "H5'2" 2H5*   H 0 0 N N N 46.535 1.049  14.754 -1.911 -2.477 -5.392  "H5'2" UAG 69  
UAG HOA2   2HOA   H 0 0 N N N 50.035 2.742  16.967 1.460  -0.694 -5.020  HOA2   UAG 70  
UAG HOB2   2HOB   H 0 0 N N N 48.474 2.700  20.047 0.191  -2.639 -0.722  HOB2   UAG 71  
UAG "H1'"  "H1'"  H 0 1 N N N 47.621 -0.436 19.146 2.818  -2.323 -0.022  "H1'"  UAG 72  
UAG "H2'"  "H2'"  H 0 1 N N N 45.792 -2.121 19.483 3.734  -1.573 2.169   "H2'"  UAG 73  
UAG "HN2'" "'HN2" H 0 0 N N N 45.156 -0.527 16.995 0.893  -0.846 2.266   "HN2'" UAG 74  
UAG "H8'1" "1H8'" H 0 0 N N N 46.754 -3.040 14.973 0.236  -4.238 3.495   "H8'1" UAG 75  
UAG "H8'2" "2H8'" H 0 0 N N N 45.242 -2.029 15.059 -0.097 -2.587 4.069   "H8'2" UAG 76  
UAG "H8'3" "3H8'" H 0 0 N N N 46.757 -1.231 15.176 -0.603 -3.081 2.436   "H8'3" UAG 77  
UAG "H3'"  "H3'"  H 0 1 N N N 43.990 0.364  19.140 2.253  1.028  1.570   "H3'"  UAG 78  
UAG "H4'"  "H4'"  H 0 1 N N N 44.534 -1.549 21.521 5.256  0.485  1.708   "H4'"  UAG 79  
UAG "HO4'" "'HO4" H 0 0 N N N 43.082 -0.060 22.580 5.308  2.631  0.905   "HO4'" UAG 80  
UAG "H5'"  "H5'"  H 0 1 N N N 45.079 1.445  21.231 3.430  1.014  -0.679  "H5'"  UAG 81  
UAG "H6'1" "1H6'" H 0 0 N N N 46.225 1.198  23.428 5.627  2.145  -0.865  "H6'1" UAG 82  
UAG "H6'2" "2H6'" H 0 0 N N N 44.661 0.577  23.615 6.450  0.610  -0.497  "H6'2" UAG 83  
UAG "HO6'" "'HO6" H 0 0 N N N 46.276 -0.954 24.385 6.305  1.026  -2.747  "HO6'" UAG 84  
UAG H18    H18    H 0 1 N N N 42.511 -0.619 17.498 1.175  0.776  3.188   H18    UAG 85  
UAG H201   1H20   H 0 0 N N N 40.176 -1.267 17.414 2.724  3.131  4.360   H201   UAG 86  
UAG H202   2H20   H 0 0 N N N 40.410 -1.964 19.090 2.122  3.021  2.689   H202   UAG 87  
UAG H203   3H20   H 0 0 N N N 40.702 -0.295 18.873 0.973  3.087  4.046   H203   UAG 88  
UAG HN4    HN4    H 0 1 N N N 43.091 -3.716 18.455 -0.062 1.640  5.420   HN4    UAG 89  
UAG H21    H21    H 0 1 N N N 44.636 -4.447 16.277 0.913  -0.232 7.457   H21    UAG 90  
UAG H231   1H23   H 0 0 N N N 44.015 -6.880 16.689 0.441  2.729  8.025   H231   UAG 91  
UAG H232   2H23   H 0 0 N N N 44.286 -5.963 18.264 0.796  1.482  9.245   H232   UAG 92  
UAG H233   3H23   H 0 0 N N N 42.684 -6.292 17.818 2.022  1.911  8.028   H233   UAG 93  
UAG HN5    HN5    H 0 1 N N N 41.111 -4.553 16.361 -0.875 0.004  9.459   HN5    UAG 94  
UAG H24    H24    H 0 1 N N N 41.469 -4.026 13.461 -3.506 0.672  8.345   H24    UAG 95  
UAG H251   1H25   H 0 0 N N N 38.832 -3.492 14.950 -4.320 0.184  10.636  H251   UAG 96  
UAG H252   2H25   H 0 0 N N N 40.106 -2.378 14.950 -2.692 -0.368 11.097  H252   UAG 97  
UAG H261   1H26   H 0 0 N N N 40.184 -2.498 12.327 -1.782 1.879  10.578  H261   UAG 98  
UAG H262   2H26   H 0 0 N N N 38.859 -3.568 12.358 -3.410 2.431  10.117  H262   UAG 99  
UAG HO1    HO1    H 0 1 N N N 36.905 -0.756 12.103 -3.075 3.480  13.625  HO1    UAG 100 
UAG HO3    HO3    H 0 1 N N N 38.962 -7.060 14.061 -2.711 -3.334 8.660   HO3    UAG 101 
# 
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 
UAG C6    C5     DOUB N N 1   
UAG C6    N1     SING N N 2   
UAG C6    H6     SING N N 3   
UAG C5    C4     SING N N 4   
UAG C5    H5     SING N N 5   
UAG C4    O4     DOUB N N 6   
UAG C4    N3     SING N N 7   
UAG N3    C2     SING N N 8   
UAG N3    HN3    SING N N 9   
UAG C2    O2     DOUB N N 10  
UAG C2    N1     SING N N 11  
UAG N1    C1B    SING N N 12  
UAG C1B   C2B    SING N N 13  
UAG C1B   O4B    SING N N 14  
UAG C1B   H1B    SING N N 15  
UAG C2B   "O2'"  SING N N 16  
UAG C2B   C3B    SING N N 17  
UAG C2B   H2B    SING N N 18  
UAG "O2'" "HO'2" SING N N 19  
UAG C3B   O3B    SING N N 20  
UAG C3B   C4B    SING N N 21  
UAG C3B   H3B    SING N N 22  
UAG O3B   "HO'3" SING N N 23  
UAG C4B   O4B    SING N N 24  
UAG C4B   C5B    SING N N 25  
UAG C4B   H4B    SING N N 26  
UAG C5B   O5B    SING N N 27  
UAG C5B   "H5'1" SING N N 28  
UAG C5B   "H5'2" SING N N 29  
UAG O5B   PA     SING N N 30  
UAG PA    O1A    DOUB N N 31  
UAG PA    O2A    SING N N 32  
UAG PA    O3A    SING N N 33  
UAG O2A   HOA2   SING N N 34  
UAG O3A   PB     SING N N 35  
UAG PB    O1B    DOUB N N 36  
UAG PB    O2B    SING N N 37  
UAG PB    "O1'"  SING N N 38  
UAG O2B   HOB2   SING N N 39  
UAG "C1'" "O1'"  SING N N 40  
UAG "C1'" "C2'"  SING N N 41  
UAG "C1'" "O5'"  SING N N 42  
UAG "C1'" "H1'"  SING N N 43  
UAG "C2'" "N2'"  SING N N 44  
UAG "C2'" "C3'"  SING N N 45  
UAG "C2'" "H2'"  SING N N 46  
UAG "N2'" "C7'"  SING N N 47  
UAG "N2'" "HN2'" SING N N 48  
UAG "C7'" "O7'"  DOUB N N 49  
UAG "C7'" "C8'"  SING N N 50  
UAG "C8'" "H8'1" SING N N 51  
UAG "C8'" "H8'2" SING N N 52  
UAG "C8'" "H8'3" SING N N 53  
UAG "C3'" "O3'"  SING N N 54  
UAG "C3'" "C4'"  SING N N 55  
UAG "C3'" "H3'"  SING N N 56  
UAG "O3'" C18    SING N N 57  
UAG "C4'" "O4'"  SING N N 58  
UAG "C4'" "C5'"  SING N N 59  
UAG "C4'" "H4'"  SING N N 60  
UAG "O4'" "HO4'" SING N N 61  
UAG "C5'" "O5'"  SING N N 62  
UAG "C5'" "C6'"  SING N N 63  
UAG "C5'" "H5'"  SING N N 64  
UAG "C6'" "O6'"  SING N N 65  
UAG "C6'" "H6'1" SING N N 66  
UAG "C6'" "H6'2" SING N N 67  
UAG "O6'" "HO6'" SING N N 68  
UAG C18   C20    SING N N 69  
UAG C18   C19    SING N N 70  
UAG C18   H18    SING N N 71  
UAG C20   H201   SING N N 72  
UAG C20   H202   SING N N 73  
UAG C20   H203   SING N N 74  
UAG C19   O18    DOUB N N 75  
UAG C19   N4     SING N N 76  
UAG N4    C21    SING N N 77  
UAG N4    HN4    SING N N 78  
UAG C21   C23    SING N N 79  
UAG C21   C22    SING N N 80  
UAG C21   H21    SING N N 81  
UAG C23   H231   SING N N 82  
UAG C23   H232   SING N N 83  
UAG C23   H233   SING N N 84  
UAG C22   O19    DOUB N N 85  
UAG C22   N5     SING N N 86  
UAG N5    C24    SING N N 87  
UAG N5    HN5    SING N N 88  
UAG C24   C25    SING N N 89  
UAG C24   C28    SING N N 90  
UAG C24   H24    SING N N 91  
UAG C25   C26    SING N N 92  
UAG C25   H251   SING N N 93  
UAG C25   H252   SING N N 94  
UAG C26   C27    SING N N 95  
UAG C26   H261   SING N N 96  
UAG C26   H262   SING N N 97  
UAG C27   O20    DOUB N N 98  
UAG C27   O21    SING N N 99  
UAG O21   HO1    SING N N 100 
UAG C28   O22    DOUB N N 101 
UAG C28   O23    SING N N 102 
UAG O23   HO3    SING N N 103 
# 
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 
UAG SMILES           ACDLabs              10.04 "O=P(OC1OC(C(O)C(OC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)O)C)C)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O" 
UAG SMILES_CANONICAL CACTVS               3.341 "C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O" 
UAG SMILES           CACTVS               3.341 "C[CH](NC(=O)[CH](C)O[CH]1[CH](O)[CH](CO)O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH]1NC(C)=O)C(=O)N[CH](CCC(O)=O)C(O)=O" 
UAG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C" 
UAG SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(C)OC1C(C(OC(C1O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C" 
UAG InChI            InChI                1.03  
;InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1
;
UAG InChIKey         InChI                1.03  OJZCATPXPWFLHF-HPUCEMLMSA-N 
# 
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 
UAG "SYSTEMATIC NAME" ACDLabs              10.04 
;(2R)-2-{[(2S)-2-{[(2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]amino}propanoyl]amino}pentanedioic acid (non-preferred name)
;
UAG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic 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 
UAG "Create component"  1999-07-08 RCSB 
UAG "Modify descriptor" 2011-06-04 RCSB 
# 
