data_1PR
# 
_chem_comp.id                                    1PR 
_chem_comp.name                                  "PHOSPHORIC ACID MONO-[5-({[5-CARBAMOYL-3-(5-PHOSPHONOOXY-5-DEOXY-RIBOFURANOSYL)- 3H-IMIDAZOL-4-YLAMINO]-METHYL}-AMINO)-2,3,4-TRIHYDROXY-PENTYL] ESTER" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C15 H29 N5 O15 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-04-10 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        581.363 
_chem_comp.one_letter_code                       N 
_chem_comp.three_letter_code                     1PR 
_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        1OX5 
_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 
1PR "O9'"  "O9'"  O 0 1 N N N 88.204 7.375 14.263 -2.377 -0.227 -9.328 "O9'"  1PR 1  
1PR "O8'"  "O8'"  O 0 1 N N N 87.969 6.847 11.837 -2.335 -2.730 -8.525 "O8'"  1PR 2  
1PR "O'1"  "1O0'" O 0 1 N N N 87.835 5.067 13.553 -0.202 -1.434 -8.901 "O'1"  1PR 3  
1PR "O6'"  "O6'"  O 0 1 N N N 85.908 6.650 13.277 -1.592 -0.812 -6.888 "O6'"  1PR 4  
1PR "C5'"  "C5'"  C 0 1 N N N 85.272 7.522 14.201 -0.925 0.451  -6.861 "C5'"  1PR 5  
1PR "C4'"  "C4'"  C 0 1 N N R 84.079 6.899 14.879 -0.887 0.976  -5.425 "C4'"  1PR 6  
1PR "O4'"  "O4'"  O 0 1 N N N 82.948 6.811 13.947 -0.149 0.069  -4.577 "O4'"  1PR 7  
1PR "C3'"  "C3'"  C 0 1 N N S 84.187 5.453 15.370 -0.103 2.306  -5.357 "C3'"  1PR 8  
1PR "O3'"  "O3'"  O 0 1 N N N 84.743 5.374 16.486 -1.001 3.417  -5.359 "O3'"  1PR 9  
1PR "C2'"  "C2'"  C 0 1 N N R 82.776 4.931 15.339 0.658  2.226  -4.013 "C2'"  1PR 10 
1PR "O2'"  "O2'"  O 0 1 N N N 82.037 5.062 16.527 0.255  3.287  -3.145 "O2'"  1PR 11 
1PR "C1'"  "C1'"  C 0 1 N N R 82.141 5.667 14.189 0.245  0.855  -3.432 "C1'"  1PR 12 
1PR N1     N1     N 0 1 Y N N 82.040 4.789 13.001 1.380  0.228  -2.750 N1     1PR 13 
1PR C2     C2     C 0 1 Y N N 83.023 4.594 12.050 2.336  -0.553 -3.329 C2     1PR 14 
1PR N3     N3     N 0 1 Y N N 82.695 3.782 11.099 3.188  -0.938 -2.427 N3     1PR 15 
1PR C4     C4     C 0 1 Y N N 81.431 3.380 11.382 2.825  -0.424 -1.220 C4     1PR 16 
1PR C9     C9     C 0 1 N N N 80.598 2.480 10.632 3.521  -0.622 0.052  C9     1PR 17 
1PR O9     O9     O 0 1 N N N 79.429 2.097 10.874 3.092  -0.105 1.068  O9     1PR 18 
1PR N9     N9     N 0 1 N N N 81.260 2.007 9.492  4.637  -1.375 0.100  N9     1PR 19 
1PR N6     N6     N 0 1 N N N 79.610 3.731 13.128 0.957  1.011  -0.463 N6     1PR 20 
1PR C5     C5     C 0 1 Y N N 80.959 3.983 12.568 1.669  0.316  -1.420 C5     1PR 21 
1PR C7     C7     C 0 1 N N N 79.021 4.226 14.218 -0.217 0.193  -0.133 C7     1PR 22 
1PR C1B    'C1"'  C 0 1 N N N 78.134 3.585 16.501 -0.410 0.090  2.213  C1B    1PR 23 
1PR C2B    'C2"'  C 0 1 N N R 77.586 4.974 16.892 -0.130 -0.727 3.475  C2B    1PR 24 
1PR C3B    'C3"'  C 0 1 N N S 76.094 5.332 16.694 -0.642 0.034  4.700  C3B    1PR 25 
1PR C4B    'C4"'  C 0 1 N N R 75.219 5.279 17.969 -0.362 -0.782 5.963  C4B    1PR 26 
1PR C5B    'C5"'  C 0 1 N N N 73.786 5.673 17.568 -0.873 -0.020 7.187  C5B    1PR 27 
1PR N8     N8     N 0 1 N N N 78.796 3.338 15.195 0.080  -0.641 1.037  N8     1PR 28 
1PR O2B    'O2"'  O 0 1 N N N 78.362 5.831 17.375 1.276  -0.942 3.602  O2B    1PR 29 
1PR O3B    'O3"'  O 0 1 N N N 76.066 6.645 16.147 0.025  1.294  4.790  O3B    1PR 30 
1PR O4B    'O4"'  O 0 1 N N N 75.313 3.957 18.427 -1.030 -2.042 5.872  O4B    1PR 31 
1PR O6B    'O6"'  O 0 1 N N N 72.912 4.828 18.098 -0.612 -0.784 8.366  O6B    1PR 32 
1PR P7B    'P7"'  P 0 1 N N N 71.409 4.863 17.962 -1.173 0.072  9.609  P7B    1PR 33 
1PR "O'L"  '1O2"' O 0 1 N N N 70.984 4.799 16.489 -2.626 0.295  9.438  "O'L"  1PR 34 
1PR O8B    'O8"'  O 0 1 N N N 70.916 6.222 18.655 -0.911 -0.732 10.978 O8B    1PR 35 
1PR O9B    'O9"'  O 0 1 N N N 71.090 3.636 18.806 -0.416 1.492  9.667  O9B    1PR 36 
1PR "P7'"  "P7'"  P 0 1 N N N 87.542 6.498 13.241 -1.596 -1.304 -8.421 "P7'"  1PR 37 
1PR "H9'"  "H9'"  H 0 1 N N N 87.935 7.155 15.147 -3.279 -0.172 -8.982 "H9'"  1PR 38 
1PR "H8'"  "H8'"  H 0 1 N N N 87.549 6.291 11.190 -2.316 -2.987 -9.457 "H8'"  1PR 39 
1PR "H5'1" "1H5'" H 0 0 N N N 86.001 7.904 14.952 -1.463 1.158  -7.493 "H5'1" 1PR 40 
1PR "H5'2" "2H5'" H 0 0 N N N 84.992 8.484 13.711 0.092  0.333  -7.233 "H5'2" 1PR 41 
1PR "H4'"  "H4'"  H 0 1 N N N 83.973 7.578 15.756 -1.899 1.113  -5.044 "H4'"  1PR 42 
1PR "H3'"  "H3'"  H 0 1 N N N 84.846 4.827 14.723 0.596  2.380  -6.190 "H3'"  1PR 43 
1PR "HO3'" "'HO3" H 0 0 N Y N 84.810 4.476 16.790 -0.457 4.216  -5.316 "HO3'" 1PR 44 
1PR "H2'"  "H2'"  H 0 1 N N N 82.787 3.822 15.216 1.734  2.259  -4.182 "H2'"  1PR 45 
1PR "HO2'" "'HO2" H 0 0 N N N 81.146 4.732 16.507 0.485  4.114  -3.590 "HO2'" 1PR 46 
1PR "H1'"  "H1'"  H 0 1 N N N 81.097 5.980 14.425 -0.592 0.972  -2.744 "H1'"  1PR 47 
1PR H2     H2     H 0 1 N N N 84.021 5.063 12.050 2.378  -0.811 -4.377 H2     1PR 48 
1PR HN91   1HN9   H 0 0 N N N 82.211 2.318 9.295  5.098  -1.506 0.943  HN91   1PR 49 
1PR HN92   2HN9   H 0 0 N N N 80.668 1.368 8.959  4.977  -1.790 -0.707 HN92   1PR 50 
1PR HN6    HN6    H 0 1 N N N 79.554 2.718 13.235 1.533  1.038  0.364  HN6    1PR 51 
1PR H71    1H7    H 0 1 N N N 79.605 5.090 14.611 -1.062 0.844  0.089  H71    1PR 52 
1PR H72    2H7    H 0 1 N N N 78.071 4.741 13.941 -0.464 -0.445 -0.981 H72    1PR 53 
1PR "H'1"  '1H"'  H 0 1 N N N 78.835 3.258 17.304 0.099  1.051  2.281  "H'1"  1PR 54 
1PR "H'2"  '2H"'  H 0 1 N N N 77.301 2.850 16.604 -1.483 0.253  2.116  "H'2"  1PR 55 
1PR H2B    'H2"'  H 0 1 N N N 76.998 4.059 16.644 -0.640 -1.688 3.407  H2B    1PR 56 
1PR H3B    'H3"'  H 0 1 N N N 75.647 4.558 16.026 -1.715 0.198  4.603  H3B    1PR 57 
1PR H4B    'H4"'  H 0 1 N N N 75.537 5.976 18.778 0.710  -0.946 6.059  H4B    1PR 58 
1PR H5A1   '1H5"' H 0 0 N N N 73.555 6.731 17.833 -0.364 0.940  7.256  H5A1   1PR 59 
1PR H5A2   '2H5"' H 0 0 N N N 73.670 5.752 16.461 -1.947 0.143  7.090  H5A2   1PR 60 
1PR HN8    HN8    H 0 1 N N N 79.703 2.926 15.413 -0.487 -1.471 0.954  HN8    1PR 61 
1PR HO2    HO2    H 0 1 N N N 78.024 6.685 17.615 1.688  -0.069 3.660  HO2    1PR 62 
1PR HO3    HO3    H 0 1 N Y N 75.149 6.864 16.025 0.970  1.105  4.874  HO3    1PR 63 
1PR HO4    HO4    H 0 1 N N N 74.775 3.924 19.209 -1.974 -1.852 5.788  HO4    1PR 64 
1PR H8B    'H8"'  H 0 1 N N N 69.970 6.244 18.569 -1.261 -0.186 11.695 H8B    1PR 65 
1PR H9B    'H9"'  H 0 1 N N N 70.144 3.658 18.720 0.525  1.302  9.779  H9B    1PR 66 
# 
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 
1PR "O9'" "P7'"  SING N N 1  
1PR "O9'" "H9'"  SING N N 2  
1PR "O8'" "P7'"  SING N N 3  
1PR "O8'" "H8'"  SING N N 4  
1PR "O'1" "P7'"  DOUB N N 5  
1PR "O6'" "C5'"  SING N N 6  
1PR "O6'" "P7'"  SING N N 7  
1PR "C5'" "C4'"  SING N N 8  
1PR "C5'" "H5'1" SING N N 9  
1PR "C5'" "H5'2" SING N N 10 
1PR "C4'" "O4'"  SING N N 11 
1PR "C4'" "C3'"  SING N N 12 
1PR "C4'" "H4'"  SING N N 13 
1PR "O4'" "C1'"  SING N N 14 
1PR "C3'" "O3'"  SING N N 15 
1PR "C3'" "C2'"  SING N N 16 
1PR "C3'" "H3'"  SING N N 17 
1PR "O3'" "HO3'" SING N N 18 
1PR "C2'" "O2'"  SING N N 19 
1PR "C2'" "C1'"  SING N N 20 
1PR "C2'" "H2'"  SING N N 21 
1PR "O2'" "HO2'" SING N N 22 
1PR "C1'" N1     SING N N 23 
1PR "C1'" "H1'"  SING N N 24 
1PR N1    C2     SING Y N 25 
1PR N1    C5     SING Y N 26 
1PR C2    N3     DOUB Y N 27 
1PR C2    H2     SING N N 28 
1PR N3    C4     SING Y N 29 
1PR C4    C9     SING N N 30 
1PR C4    C5     DOUB Y N 31 
1PR C9    O9     DOUB N N 32 
1PR C9    N9     SING N N 33 
1PR N9    HN91   SING N N 34 
1PR N9    HN92   SING N N 35 
1PR N6    C5     SING N N 36 
1PR N6    C7     SING N N 37 
1PR N6    HN6    SING N N 38 
1PR C7    N8     SING N N 39 
1PR C7    H71    SING N N 40 
1PR C7    H72    SING N N 41 
1PR C1B   C2B    SING N N 42 
1PR C1B   N8     SING N N 43 
1PR C1B   "H'1"  SING N N 44 
1PR C1B   "H'2"  SING N N 45 
1PR C2B   C3B    SING N N 46 
1PR C2B   O2B    SING N N 47 
1PR C2B   H2B    SING N N 48 
1PR C3B   C4B    SING N N 49 
1PR C3B   O3B    SING N N 50 
1PR C3B   H3B    SING N N 51 
1PR C4B   C5B    SING N N 52 
1PR C4B   O4B    SING N N 53 
1PR C4B   H4B    SING N N 54 
1PR C5B   O6B    SING N N 55 
1PR C5B   H5A1   SING N N 56 
1PR C5B   H5A2   SING N N 57 
1PR N8    HN8    SING N N 58 
1PR O2B   HO2    SING N N 59 
1PR O3B   HO3    SING N N 60 
1PR O4B   HO4    SING N N 61 
1PR O6B   P7B    SING N N 62 
1PR P7B   "O'L"  DOUB N N 63 
1PR P7B   O8B    SING N N 64 
1PR P7B   O9B    SING N N 65 
1PR O8B   H8B    SING N N 66 
1PR O9B   H9B    SING N N 67 
# 
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 
1PR InChI            InChI                1.02b 
"InChI=1/C15H29N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h5-8,10-12,15,17-18,21-25H,1-4H2,(H2,16,26)(H2,27,28,29)(H2,30,31,32)/t6?,7-,8-,10+,11-,12-,15-/m1/s1/f/h27-28,30-31H,16H2" 
1PR InChIKey         InChI                1.02b HDCXLRQQJHBDSI-MBMDUOHPDP 
1PR SMILES_CANONICAL CACTVS               3.341 "NC(=O)c1ncn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c1NCNC[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O" 
1PR SMILES           CACTVS               3.341 "NC(=O)c1ncn([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c1NCNC[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O" 
1PR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NCNCC([C@@H]([C@@H](COP(=O)(O)O)O)O)O)C(=O)N" 
1PR SMILES           "OpenEye OEToolkits" 1.5.0 "c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)NCNCC(C(C(COP(=O)(O)O)O)O)O)C(=O)N" 
# 
_pdbx_chem_comp_identifier.comp_id           1PR 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        "[(2R,3S)-5-[[[5-aminocarbonyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]amino]methylamino]-2,3,4-trihydroxy-pentyl] dihydrogen phosphate" 
# 
