data_64T
# 
_chem_comp.id                                    64T 
_chem_comp.name                                  "5-HYDROXY-THYMIDINE-5'-MONOPHOSPHATE" 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C10 H17 N2 O9 P" 
_chem_comp.mon_nstd_parent_comp_id               DT 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-11-27 
_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                        340.224 
_chem_comp.one_letter_code                       T 
_chem_comp.three_letter_code                     64T 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1KEG 
_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 
64T P      P    P 0 1 N N N 7.827  28.456 65.494 -3.968 -1.665 3.118  P      64T 1  
64T OP1    O1P  O 0 1 N N N 6.708  29.337 65.906 -4.406 -2.599 4.208  OP1    64T 2  
64T OP2    O2P  O 0 1 N N N 7.608  27.443 64.432 -3.912 -2.311 1.636  OP2    64T 3  
64T "O5'"  O5*  O 0 1 N N N 9.045  29.388 65.075 -2.493 -1.028 3.315  "O5'"  64T 4  
64T "C5'"  C5*  C 0 1 N N N 9.723  30.160 66.061 -2.005 -0.136 2.327  "C5'"  64T 5  
64T "C4'"  C4*  C 0 1 N N R 10.625 31.175 65.404 -0.611 0.328  2.728  "C4'"  64T 6  
64T "O4'"  O4*  O 0 1 N N N 11.790 30.447 64.940 0.247  -0.829 2.764  "O4'"  64T 7  
64T "C3'"  C3*  C 0 1 N N S 9.997  31.815 64.168 0.008  1.286  1.720  "C3'"  64T 8  
64T "O3'"  O3*  O 0 1 N N N 9.612  33.179 64.274 0.965  2.121  2.368  "O3'"  64T 9  
64T "C2'"  C2*  C 0 1 N N N 11.048 31.700 63.087 0.710  0.360  0.754  "C2'"  64T 10 
64T "C1'"  C1*  C 0 1 N N R 12.189 30.885 63.657 1.157  -0.778 1.657  "C1'"  64T 11 
64T N1     N1   N 0 1 N N N 12.487 29.702 62.749 1.164  -2.047 0.989  N1     64T 12 
64T C2     C2   C 0 1 N N N 13.700 29.421 62.401 2.328  -2.529 0.385  C2     64T 13 
64T O2     O2   O 0 1 N N N 14.688 30.075 62.776 3.395  -1.914 0.342  O2     64T 14 
64T N3     N3   N 0 1 N N N 13.912 28.342 61.552 2.205  -3.796 -0.198 N3     64T 15 
64T C4     C4   C 0 1 N N N 12.893 27.529 61.033 1.046  -4.538 -0.405 C4     64T 16 
64T O4     O4   O 0 1 N N N 13.129 26.785 60.124 1.058  -5.660 -0.909 O4     64T 17 
64T C5     C5   C 0 1 N N R 11.531 27.642 61.660 -0.235 -3.816 -0.023 C5     64T 18 
64T C5M    C5M  C 0 1 N N N 11.444 26.653 62.819 -1.372 -4.797 0.256  C5M    64T 19 
64T O5     O5   O 0 1 N N N 10.537 27.338 60.685 -0.594 -3.011 -1.143 O5     64T 20 
64T C6     C6   C 0 1 N N N 11.256 29.081 62.185 -0.001 -2.908 1.177  C6     64T 21 
64T OP3    O3P  O 0 1 N Y N ?      ?      ?      -4.901 -0.360 2.920  OP3    64T 22 
64T HOP2   2HOP H 0 0 N N N 8.325  26.878 64.168 -4.684 -2.823 1.313  HOP2   64T 23 
64T "H5'"  1H5* H 0 1 N N N 9.012  30.636 66.776 -1.971 -0.654 1.366  "H5'"  64T 24 
64T "H5''" 2H5* H 0 0 N N N 10.278 29.516 66.783 -2.683 0.718  2.254  "H5''" 64T 25 
64T "H4'"  H4*  H 0 1 N N N 10.844 31.980 66.143 -0.644 0.753  3.736  "H4'"  64T 26 
64T "H3'"  H3*  H 0 1 N N N 9.037  31.281 63.973 -0.722 1.941  1.236  "H3'"  64T 27 
64T "HO3'" H3T  H 0 0 N Y N 9.221  33.577 63.505 1.142  2.873  1.775  "HO3'" 64T 28 
64T "H2'"  1H2* H 0 1 N N N 10.648 31.284 62.132 -0.003 -0.001 0.003  "H2'"  64T 29 
64T "H2''" 2H2* H 0 0 N N N 11.374 32.688 62.688 1.556  0.818  0.232  "H2''" 64T 30 
64T "H1'"  H1*  H 0 1 N N N 13.120 31.493 63.729 2.163  -0.604 2.054  "H1'"  64T 31 
64T H3     H3   H 0 1 N N N 14.876 28.133 61.293 3.067  -4.212 -0.541 H3     64T 32 
64T H71    1H5M H 0 1 N N N 10.434 26.736 63.283 -2.339 -4.287 0.212  H71    64T 33 
64T H72    2H5M H 0 1 N N N 11.686 25.609 62.509 -1.375 -5.604 -0.483 H72    64T 34 
64T H73    3H5M H 0 1 N N N 12.267 26.788 63.558 -1.262 -5.240 1.250  H73    64T 35 
64T HO5    HO5  H 0 1 N N N 9.676  27.409 61.081 -0.192 -2.139 -1.000 HO5    64T 36 
64T H61    1H6  H 0 1 N N N 10.419 29.093 62.921 -0.872 -2.260 1.335  H61    64T 37 
64T H62    2H6  H 0 1 N N N 10.800 29.723 61.395 0.177  -3.491 2.088  H62    64T 38 
64T HOP3   3HOP H 0 0 N N N 0.717  -0.564 -0.264 -5.874 -0.475 2.871  HOP3   64T 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 
64T P     OP1    DOUB N N 1  
64T P     OP2    SING N N 2  
64T P     "O5'"  SING N N 3  
64T P     OP3    SING N N 4  
64T OP2   HOP2   SING N N 5  
64T "O5'" "C5'"  SING N N 6  
64T "C5'" "C4'"  SING N N 7  
64T "C5'" "H5'"  SING N N 8  
64T "C5'" "H5''" SING N N 9  
64T "C4'" "O4'"  SING N N 10 
64T "C4'" "C3'"  SING N N 11 
64T "C4'" "H4'"  SING N N 12 
64T "O4'" "C1'"  SING N N 13 
64T "C3'" "O3'"  SING N N 14 
64T "C3'" "C2'"  SING N N 15 
64T "C3'" "H3'"  SING N N 16 
64T "O3'" "HO3'" SING N N 17 
64T "C2'" "C1'"  SING N N 18 
64T "C2'" "H2'"  SING N N 19 
64T "C2'" "H2''" SING N N 20 
64T "C1'" N1     SING N N 21 
64T "C1'" "H1'"  SING N N 22 
64T N1    C2     SING N N 23 
64T N1    C6     SING N N 24 
64T C2    O2     DOUB N N 25 
64T C2    N3     SING N N 26 
64T N3    C4     SING N N 27 
64T N3    H3     SING N N 28 
64T C4    O4     DOUB N N 29 
64T C4    C5     SING N N 30 
64T C5    C5M    SING N N 31 
64T C5    O5     SING N N 32 
64T C5    C6     SING N N 33 
64T C5M   H71    SING N N 34 
64T C5M   H72    SING N N 35 
64T C5M   H73    SING N N 36 
64T O5    HO5    SING N N 37 
64T C6    H61    SING N N 38 
64T C6    H62    SING N N 39 
64T OP3   HOP3   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 
64T SMILES           ACDLabs              10.04 "O=C1N(CC(O)(C(=O)N1)C)C2OC(C(O)C2)COP(=O)(O)O"                                                                                                                       
64T InChI            InChI                1.02b "InChI=1/C10H17N2O9P/c1-10(16)4-12(9(15)11-8(10)14)7-2-5(13)6(21-7)3-20-22(17,18)19/h5-7,13,16H,2-4H2,1H3,(H,11,14,15)(H2,17,18,19)/t5-,6+,7+,10+/m0/s1/f/h11,17-18H" 
64T InChIKey         InChI                1.02b KFLPOBSZNOOWQL-VOCDIZCODA                                                                                                                                             
64T SMILES_CANONICAL CACTVS               3.341 "C[C@@]1(O)CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O"                                                                                                      
64T SMILES           CACTVS               3.341 "C[C]1(O)CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O"                                                                                                            
64T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@]1(CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)O"                                                                                                         
64T SMILES           "OpenEye OEToolkits" 1.5.0 "CC1(CN(C(=O)NC1=O)C2CC(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 
64T "SYSTEMATIC NAME" ACDLabs              10.04 
;5-hydroxythymidine 5'-(dihydrogen phosphate)
;
64T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-3-hydroxy-5-[(5R)-5-hydroxy-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]oxolan-2-yl]methyl dihydrogen phosphate" 
# 
