data_ONE
# 
_chem_comp.id                                    ONE 
_chem_comp.name                                  "1-(BETA-D-RIBOFURANOSYL)-PYRIDIN-4-ONE-5'-PHOSPHATE" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C10 H14 N O8 P" 
_chem_comp.mon_nstd_parent_comp_id               U 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-03-09 
_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                        307.194 
_chem_comp.one_letter_code                       U 
_chem_comp.three_letter_code                     ONE 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
ONE OP3    O3P  O 0 1 N Y N 20.064 104.521 18.488 -2.143 0.966  -4.598 OP3    ONE 1  
ONE P      P    P 0 1 N N N 19.858 104.532 16.897 -1.030 -0.000 -3.951 P      ONE 2  
ONE OP1    O1P  O 0 1 N N N 20.865 105.421 16.256 -1.648 -1.298 -3.601 OP1    ONE 3  
ONE OP2    O2P  O 0 1 N N N 19.732 103.125 16.448 0.155  -0.239 -5.013 OP2    ONE 4  
ONE "O5'"  O5*  O 0 1 N N N 18.412 105.170 16.740 -0.431 0.684  -2.623 "O5'"  ONE 5  
ONE "C5'"  C5*  C 0 1 N N N 17.413 104.850 17.696 0.545  -0.216 -2.098 "C5'"  ONE 6  
ONE "C4'"  C4*  C 0 1 N N R 16.179 105.681 17.497 1.157  0.377  -0.827 "C4'"  ONE 7  
ONE "O4'"  O4*  O 0 1 N N N 15.788 105.661 16.099 0.138  0.564  0.181  "O4'"  ONE 8  
ONE "C3'"  C3*  C 0 1 N N S 14.997 105.149 18.283 2.161  -0.609 -0.193 "C3'"  ONE 9  
ONE "C2'"  C2*  C 0 1 N N R 14.325 104.226 17.268 1.955  -0.434 1.327  "C2'"  ONE 10 
ONE "O2'"  O2*  O 0 1 N N N 12.964 103.942 17.520 3.161  0.018  1.947  "O2'"  ONE 11 
ONE "O3'"  O3*  O 0 1 N N N 14.192 106.241 18.721 3.499  -0.267 -0.560 "O3'"  ONE 12 
ONE "C1'"  C1*  C 0 1 N N R 14.548 104.989 15.960 0.851  0.640  1.435  "C1'"  ONE 13 
ONE N1     N1   N 0 1 N N N 14.634 104.143 14.760 -0.045 0.340  2.554  N1     ONE 14 
ONE C6     C6   C 0 1 N N N 15.850 103.763 14.252 -0.171 1.238  3.562  C6     ONE 15 
ONE C2     C2   C 0 1 N N N 13.487 103.720 14.150 -0.735 -0.827 2.555  C2     ONE 16 
ONE C3     C3   C 0 1 N N N 13.508 102.948 13.060 -1.566 -1.135 3.574  C3     ONE 17 
ONE C4     C4   C 0 1 N N N 14.764 102.525 12.488 -1.720 -0.220 4.642  C4     ONE 18 
ONE O4     O4   O 0 1 N N N 14.816 101.846 11.463 -2.469 -0.470 5.575  O4     ONE 19 
ONE C5     C5   C 0 1 N N N 15.951 102.992 13.165 -0.990 0.991  4.607  C5     ONE 20 
ONE HOP3   3HOP H 0 0 N N N 19.421 103.953 18.897 -2.475 0.520  -5.389 HOP3   ONE 21 
ONE HOP2   2HOP H 0 0 N N N 19.610 103.131 15.505 0.530  0.628  -5.214 HOP2   ONE 22 
ONE "H5''" 2H5* H 0 0 N N N 17.177 103.760 17.691 1.329  -0.374 -2.839 "H5''" ONE 23 
ONE "H5'"  1H5* H 0 1 N N N 17.801 104.937 18.737 0.070  -1.169 -1.862 "H5'"  ONE 24 
ONE "H4'"  H4*  H 0 1 N N N 16.433 106.709 17.846 1.648  1.324  -1.051 "H4'"  ONE 25 
ONE "H3'"  H3*  H 0 1 N N N 15.238 104.598 19.222 1.933  -1.632 -0.494 "H3'"  ONE 26 
ONE "H2'"  H2*  H 0 1 N N N 14.755 103.197 17.281 1.623  -1.369 1.778  "H2'"  ONE 27 
ONE HO2    2HO  H 0 1 N N N 12.546 103.368 16.888 3.827  -0.665 1.795  HO2    ONE 28 
ONE HO3    3HO  H 0 1 N Y N 13.451 105.907 19.213 4.081  -0.897 -0.112 HO3    ONE 29 
ONE "H1'"  H1*  H 0 1 N N N 13.669 105.657 15.807 1.294  1.628  1.560  "H1'"  ONE 30 
ONE H6     H6   H 0 1 N N N 16.784 104.090 14.737 0.388  2.161  3.529  H6     ONE 31 
ONE H2     H2   H 0 1 N N N 12.503 104.013 14.554 -0.613 -1.520 1.737  H2     ONE 32 
ONE H3     H3   H 0 1 N N N 12.523 102.669 12.647 -2.110 -2.068 3.572  H3     ONE 33 
ONE H5     H5   H 0 1 N N N 16.976 102.750 12.838 -1.086 1.709  5.408  H5     ONE 34 
# 
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 
ONE OP3   P      SING N N 1  
ONE OP3   HOP3   SING N N 2  
ONE P     OP1    DOUB N N 3  
ONE P     OP2    SING N N 4  
ONE P     "O5'"  SING N N 5  
ONE OP2   HOP2   SING N N 6  
ONE "O5'" "C5'"  SING N N 7  
ONE "C5'" "C4'"  SING N N 8  
ONE "C5'" "H5''" SING N N 9  
ONE "C5'" "H5'"  SING N N 10 
ONE "C4'" "O4'"  SING N N 11 
ONE "C4'" "C3'"  SING N N 12 
ONE "C4'" "H4'"  SING N N 13 
ONE "O4'" "C1'"  SING N N 14 
ONE "C3'" "C2'"  SING N N 15 
ONE "C3'" "O3'"  SING N N 16 
ONE "C3'" "H3'"  SING N N 17 
ONE "C2'" "O2'"  SING N N 18 
ONE "C2'" "C1'"  SING N N 19 
ONE "C2'" "H2'"  SING N N 20 
ONE "O2'" HO2    SING N N 21 
ONE "O3'" HO3    SING N N 22 
ONE "C1'" N1     SING N N 23 
ONE "C1'" "H1'"  SING N N 24 
ONE N1    C6     SING N N 25 
ONE N1    C2     SING N N 26 
ONE C6    C5     DOUB N N 27 
ONE C6    H6     SING N N 28 
ONE C2    C3     DOUB N N 29 
ONE C2    H2     SING N N 30 
ONE C3    C4     SING N N 31 
ONE C3    H3     SING N N 32 
ONE C4    O4     DOUB N N 33 
ONE C4    C5     SING N N 34 
ONE C5    H5     SING N N 35 
# 
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 
ONE SMILES           ACDLabs              10.04 "O=C1C=CN(C=C1)C2OC(C(O)C2O)COP(=O)(O)O"                                                                                                       
ONE InChI            InChI                1.02b "InChI=1/C10H14NO8P/c12-6-1-3-11(4-2-6)10-9(14)8(13)7(19-10)5-18-20(15,16)17/h1-4,7-10,13-14H,5H2,(H2,15,16,17)/t7-,8-,9-,10-/m1/s1/f/h15-16H" 
ONE InChIKey         InChI                1.02b SMHHXNJIRLTYFN-SUMNSUCGDN                                                                                                                      
ONE SMILES_CANONICAL CACTVS               3.341 "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)C=C2"                                                                                  
ONE SMILES           CACTVS               3.341 "O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)C=C2"                                                                                         
ONE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=CN(C=CC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O"                                                                                   
ONE SMILES           "OpenEye OEToolkits" 1.5.0 "C1=CN(C=CC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O"                                                                                                     
# 
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 
ONE "SYSTEMATIC NAME" ACDLabs              10.04 "1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-4(1H)-one"                                   
ONE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxopyridin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate" 
# 
