data_OHU
# 
_chem_comp.id                                    OHU 
_chem_comp.name                                  
;2'-deoxy-5-hydroxyuridine 5'-(dihydrogen phosphate)
;
_chem_comp.type                                  "DNA linking" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C9 H13 N2 O9 P" 
_chem_comp.mon_nstd_parent_comp_id               DU 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-11-22 
_chem_comp.pdbx_modified_date                    2011-12-09 
_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                        324.181 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OHU 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3VK7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
OHU P      P      P 0 1 N N N 9.842  -26.234 84.395 4.279  -1.039 -0.070 P      OHU 1  
OHU N1     N1     N 0 1 N N N 8.318  -22.055 79.567 -2.281 0.295  -0.409 N1     OHU 2  
OHU C2     C2     C 0 1 N N N 7.138  -22.459 80.246 -2.272 -0.157 0.858  C2     OHU 3  
OHU O2     O2     O 0 1 N N N 7.201  -23.000 81.372 -1.314 0.075  1.570  O2     OHU 4  
OHU N3     N3     N 0 1 N N N 5.920  -22.257 79.693 -3.308 -0.862 1.350  N3     OHU 5  
OHU C4     C4     C 0 1 N N N 5.803  -21.677 78.481 -4.379 -1.128 0.576  C4     OHU 6  
OHU O4     O4     O 0 1 N N N 4.675  -21.498 77.980 -5.316 -1.766 1.022  O4     OHU 7  
OHU C5     C5     C 0 1 N N N 7.027  -21.260 77.755 -4.405 -0.659 -0.763 C5     OHU 8  
OHU O5     O5     O 0 1 N N N 6.959  -20.671 76.528 -5.476 -0.915 -1.565 O5     OHU 9  
OHU C6     C6     C 0 1 N N N 8.253  -21.485 78.357 -3.351 0.047  -1.232 C6     OHU 10 
OHU "C1'"  "C1'"  C 0 1 N N R 9.660  -22.265 80.119 -1.141 1.065  -0.913 "C1'"  OHU 11 
OHU "C2'"  "C2'"  C 0 1 N N N 9.882  -21.764 81.540 -1.030 2.398  -0.149 "C2'"  OHU 12 
OHU "C3'"  "C3'"  C 0 1 N N S 11.064 -22.618 81.948 0.385  2.360  0.478  "C3'"  OHU 13 
OHU "O3'"  "O3'"  O 0 1 N N N 12.232 -22.110 81.291 1.020  3.636  0.382  "O3'"  OHU 14 
OHU "C4'"  "C4'"  C 0 1 N N R 10.708 -23.957 81.336 1.106  1.315  -0.412 "C4'"  OHU 15 
OHU "O4'"  "O4'"  O 0 1 N N N 10.001 -23.655 80.132 0.078  0.338  -0.685 "O4'"  OHU 16 
OHU "C5'"  "C5'"  C 0 1 N N N 9.772  -24.730 82.249 2.271  0.674  0.345  "C5'"  OHU 17 
OHU "O5'"  "O5'"  O 0 1 N N N 10.548 -25.320 83.282 2.988  -0.196 -0.533 "O5'"  OHU 18 
OHU OP1    OP1    O 0 1 N N N 10.706 -26.233 85.627 3.935  -1.856 1.115  OP1    OHU 19 
OHU OP2    OP2    O 0 1 N N N 9.503  -27.541 83.725 4.748  -2.005 -1.270 OP2    OHU 20 
OHU OP3    OP3    O 0 1 N Y N 8.481  -25.440 84.730 5.475  -0.028 0.304  OP3    OHU 21 
OHU HN3    HN3    H 0 1 N N N 5.098  -22.540 80.188 -3.283 -1.180 2.266  HN3    OHU 22 
OHU HO5    HO5    H 0 1 N N N 6.050  -20.593 76.264 -6.176 -1.426 -1.135 HO5    OHU 23 
OHU H6     H6     H 0 1 N N N 9.162  -21.199 77.848 -3.352 0.413  -2.248 H6     OHU 24 
OHU "H1'"  "H1'"  H 0 1 N N N 10.378 -21.739 79.473 -1.266 1.258  -1.979 "H1'"  OHU 25 
OHU "H2'"  "H2'"  H 0 1 N N N 10.129 -20.692 81.560 -1.120 3.240  -0.835 "H2'"  OHU 26 
OHU "H2'A" "H2'A" H 0 0 N N N 9.006  -21.950 82.179 -1.790 2.456  0.630  "H2'A" OHU 27 
OHU "H3'"  "H3'"  H 0 1 N N N 11.171 -22.679 83.041 0.343  2.025  1.514  "H3'"  OHU 28 
OHU "HO3'" "HO3'" H 0 0 N N N 12.986 -22.634 81.535 0.555  4.343  0.850  "HO3'" OHU 29 
OHU "H4'"  "H4'"  H 0 1 N N N 11.618 -24.542 81.137 1.454  1.774  -1.338 "H4'"  OHU 30 
OHU "H5'"  "H5'"  H 0 1 N N N 9.029  -24.047 82.685 2.940  1.454  0.709  "H5'"  OHU 31 
OHU "H5'A" "H5'A" H 0 0 N N N 9.256  -25.515 81.676 1.885  0.102  1.188  "H5'A" OHU 32 
OHU HOP2   HOP2   H 0 0 N N N 9.909  -28.256 84.201 5.523  -2.544 -1.061 HOP2   OHU 33 
OHU HOP3   HOP3   H 0 0 N Y N 8.504  -25.137 85.630 5.752  0.540  -0.428 HOP3   OHU 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 
OHU P     "O5'"  SING N N 1  
OHU P     OP1    DOUB N N 2  
OHU P     OP2    SING N N 3  
OHU P     OP3    SING N N 4  
OHU N1    C2     SING N N 5  
OHU N1    C6     SING N N 6  
OHU N1    "C1'"  SING N N 7  
OHU C2    O2     DOUB N N 8  
OHU C2    N3     SING N N 9  
OHU N3    C4     SING N N 10 
OHU C4    O4     DOUB N N 11 
OHU C4    C5     SING N N 12 
OHU C5    O5     SING N N 13 
OHU C5    C6     DOUB N N 14 
OHU "C1'" "C2'"  SING N N 15 
OHU "C1'" "O4'"  SING N N 16 
OHU "C2'" "C3'"  SING N N 17 
OHU "C3'" "O3'"  SING N N 18 
OHU "C3'" "C4'"  SING N N 19 
OHU "C4'" "O4'"  SING N N 20 
OHU "C4'" "C5'"  SING N N 21 
OHU "C5'" "O5'"  SING N N 22 
OHU N3    HN3    SING N N 23 
OHU O5    HO5    SING N N 24 
OHU C6    H6     SING N N 25 
OHU "C1'" "H1'"  SING N N 26 
OHU "C2'" "H2'"  SING N N 27 
OHU "C2'" "H2'A" SING N N 28 
OHU "C3'" "H3'"  SING N N 29 
OHU "O3'" "HO3'" SING N N 30 
OHU "C4'" "H4'"  SING N N 31 
OHU "C5'" "H5'"  SING N N 32 
OHU "C5'" "H5'A" SING N N 33 
OHU OP2   HOP2   SING N N 34 
OHU OP3   HOP3   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 
OHU SMILES           ACDLabs              12.01 "O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C(O)=C1)CC2O"                                                                                                       
OHU InChI            InChI                1.03  "InChI=1S/C9H13N2O9P/c12-4-1-7(20-6(4)3-19-21(16,17)18)11-2-5(13)8(14)10-9(11)15/h2,4,6-7,12-13H,1,3H2,(H,10,14,15)(H2,16,17,18)/t4-,6+,7+/m0/s1" 
OHU InChIKey         InChI                1.03  ZQYXKIGZDRIQRE-UBKIQSJTSA-N                                                                                                                       
OHU SMILES_CANONICAL CACTVS               3.370 "O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(O)C(=O)NC2=O"                                                                                         
OHU SMILES           CACTVS               3.370 "O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(O)C(=O)NC2=O"                                                                                              
OHU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)O)COP(=O)(O)O)O"                                                                                          
OHU SMILES           "OpenEye OEToolkits" 1.7.6 "C1C(C(OC1N2C=C(C(=O)NC2=O)O)COP(=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 
OHU "SYSTEMATIC NAME" ACDLabs              12.01 
;2'-deoxy-5-hydroxyuridine 5'-(dihydrogen phosphate)
;
OHU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3S,5R)-3-oxidanyl-5-[5-oxidanyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen 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 
OHU "Create component"         2011-11-22 PDBJ 
OHU "Modify leaving atom flag" 2011-11-24 PDBJ 
# 
