data_UDP
# 
_chem_comp.id                                    UDP 
_chem_comp.name                                  "URIDINE-5'-DIPHOSPHATE" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C9 H14 N2 O12 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                    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                        404.161 
_chem_comp.one_letter_code                       N 
_chem_comp.three_letter_code                     UDP 
_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        1NAH 
_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 
UDP N1     N1   N 0 1 N N N 15.861 15.192 39.665 -0.284 0.488  3.718  N1     UDP 1  
UDP C2     C2   C 0 1 N N N 15.566 16.502 40.157 -0.974 -0.660 3.601  C2     UDP 2  
UDP N3     N3   N 0 1 N N N 16.683 17.291 40.382 -2.012 -0.930 4.414  N3     UDP 3  
UDP C4     C4   C 0 1 N N N 18.033 16.891 40.187 -2.385 -0.042 5.358  C4     UDP 4  
UDP C5     C5   C 0 1 N N N 18.234 15.529 39.704 -1.671 1.173  5.488  C5     UDP 5  
UDP C6     C6   C 0 1 N N N 17.189 14.755 39.468 -0.631 1.416  4.662  C6     UDP 6  
UDP O2     O2   O 0 1 N N N 14.442 16.927 40.336 -0.649 -1.471 2.755  O2     UDP 7  
UDP O4     O4   O 0 1 N N N 18.907 17.729 40.403 -3.327 -0.283 6.090  O4     UDP 8  
UDP "C1'"  C1*  C 0 1 N N R 14.733 14.256 39.447 0.844  0.751  2.822  "C1'"  UDP 9  
UDP "C2'"  C2*  C 0 1 N N R 14.571 13.772 38.009 1.929  -0.334 2.990  "C2'"  UDP 10 
UDP "O2'"  O2*  O 0 1 N N N 13.698 14.717 37.300 2.971  0.124  3.853  "O2'"  UDP 11 
UDP "C3'"  C3*  C 0 1 N N S 13.871 12.378 38.197 2.467  -0.552 1.558  "C3'"  UDP 12 
UDP "C4'"  C4*  C 0 1 N N R 14.520 11.865 39.442 1.644  0.426  0.692  "C4'"  UDP 13 
UDP "O4'"  O4*  O 0 1 N N N 14.969 13.076 40.161 0.428  0.648  1.443  "O4'"  UDP 14 
UDP "O3'"  O3*  O 0 1 N N N 12.489 12.489 38.456 3.858  -0.231 1.493  "O3'"  UDP 15 
UDP "C5'"  C5*  C 0 1 N N N 15.675 10.964 39.264 1.324  -0.195 -0.668 "C5'"  UDP 16 
UDP "O5'"  O5*  O 0 1 N N N 16.615 11.736 38.492 0.503  0.699  -1.420 "O5'"  UDP 17 
UDP PA     PA   P 0 1 N N R 18.056 11.086 38.175 0.206  -0.015 -2.832 PA     UDP 18 
UDP O1A    O1A  O 0 1 N N N 18.751 11.990 37.180 1.484  -0.269 -3.533 O1A    UDP 19 
UDP O2A    O2A  O 0 1 N N N 18.899 10.824 39.383 -0.553 -1.411 -2.577 O2A    UDP 20 
UDP O3A    O3A  O 0 1 N N N 17.921 9.607  37.471 -0.719 0.943  -3.735 O3A    UDP 21 
UDP PB     PB   P 0 1 N N N 16.971 9.089  36.332 -0.974 0.170  -5.124 PB     UDP 22 
UDP O1B    O1B  O 0 1 N N N 17.723 7.785  35.830 -1.655 -1.115 -4.855 O1B    UDP 23 
UDP O2B    O2B  O 0 1 N N N 16.843 10.179 35.297 -1.898 1.077  -6.081 O2B    UDP 24 
UDP O3B    O3B  O 0 1 N N N 15.643 8.680  36.921 0.435  -0.109 -5.849 O3B    UDP 25 
UDP HN3    HN3  H 0 1 N N N 16.497 18.236 40.716 -2.496 -1.765 4.319  HN3    UDP 26 
UDP H5     H5   H 0 1 N N N 19.215 15.065 39.509 -1.955 1.897  6.238  H5     UDP 27 
UDP H6     H6   H 0 1 N N N 17.426 13.740 39.105 -0.074 2.338  4.747  H6     UDP 28 
UDP "H1'"  H1*  H 0 1 N N N 13.832 14.834 39.758 1.262  1.739  3.019  "H1'"  UDP 29 
UDP "H2'"  H2*  H 0 1 N N N 15.516 13.697 37.422 1.491  -1.254 3.377  "H2'"  UDP 30 
UDP "HO2'" *HO2 H 0 0 N N N 13.597 14.415 36.404 3.645  -0.569 3.870  "HO2'" UDP 31 
UDP "H3'"  H3*  H 0 1 N N N 13.972 11.744 37.285 2.298  -1.580 1.239  "H3'"  UDP 32 
UDP "H4'"  H4*  H 0 1 N N N 13.773 11.233 39.976 2.186  1.363  0.562  "H4'"  UDP 33 
UDP "HO3'" *HO3 H 0 0 N N N 12.065 11.646 38.569 4.317  -0.853 2.074  "HO3'" UDP 34 
UDP "H5'1" 1H5* H 0 0 N N N 16.090 10.561 40.217 2.252  -0.380 -1.210 "H5'1" UDP 35 
UDP "H5'2" 2H5* H 0 0 N N N 15.417 9.976  38.814 0.796  -1.137 -0.522 "H5'2" UDP 36 
UDP HOA2   2HOA H 0 0 N N N 19.748 10.441 39.196 -1.378 -1.200 -2.119 HOA2   UDP 37 
UDP HOB2   2HOB H 0 0 N N N 16.268 9.865  34.608 -2.026 0.578  -6.899 HOB2   UDP 38 
UDP HOB3   3HOB H 0 0 N N N 15.068 8.366  36.232 0.845  0.751  -6.006 HOB3   UDP 39 
# 
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 
UDP N1    C2     SING N N 1  
UDP N1    C6     SING N N 2  
UDP N1    "C1'"  SING N N 3  
UDP C2    N3     SING N N 4  
UDP C2    O2     DOUB N N 5  
UDP N3    C4     SING N N 6  
UDP N3    HN3    SING N N 7  
UDP C4    C5     SING N N 8  
UDP C4    O4     DOUB N N 9  
UDP C5    C6     DOUB N N 10 
UDP C5    H5     SING N N 11 
UDP C6    H6     SING N N 12 
UDP "C1'" "C2'"  SING N N 13 
UDP "C1'" "O4'"  SING N N 14 
UDP "C1'" "H1'"  SING N N 15 
UDP "C2'" "O2'"  SING N N 16 
UDP "C2'" "C3'"  SING N N 17 
UDP "C2'" "H2'"  SING N N 18 
UDP "O2'" "HO2'" SING N N 19 
UDP "C3'" "C4'"  SING N N 20 
UDP "C3'" "O3'"  SING N N 21 
UDP "C3'" "H3'"  SING N N 22 
UDP "C4'" "O4'"  SING N N 23 
UDP "C4'" "C5'"  SING N N 24 
UDP "C4'" "H4'"  SING N N 25 
UDP "O3'" "HO3'" SING N N 26 
UDP "C5'" "O5'"  SING N N 27 
UDP "C5'" "H5'1" SING N N 28 
UDP "C5'" "H5'2" SING N N 29 
UDP "O5'" PA     SING N N 30 
UDP PA    O1A    DOUB N N 31 
UDP PA    O2A    SING N N 32 
UDP PA    O3A    SING N N 33 
UDP O2A   HOA2   SING N N 34 
UDP O3A   PB     SING N N 35 
UDP PB    O1B    DOUB N N 36 
UDP PB    O2B    SING N N 37 
UDP PB    O3B    SING N N 38 
UDP O2B   HOB2   SING N N 39 
UDP O3B   HOB3   SING N N 40 
# 
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 
UDP SMILES           ACDLabs              10.04 "O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O"                                                                                                                                      
UDP InChI            InChI                1.02b "InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h10,16-17,19H" 
UDP InChIKey         InChI                1.02b XCCTYIAWTASOJW-VQFUTFDADZ                                                                                                                                                                 
UDP SMILES_CANONICAL CACTVS               3.341 "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O"                                                                                                                
UDP SMILES           CACTVS               3.341 "O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O"                                                                                                                        
UDP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)OP(=O)(O)O)O)O"                                                                                                              
UDP SMILES           "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=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 
UDP "SYSTEMATIC NAME" ACDLabs              10.04 
;uridine 5'-(trihydrogen diphosphate)
;
UDP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate" 
# 
