data_TMP
# 
_chem_comp.id                                    TMP 
_chem_comp.name                                  "THYMIDINE-5'-PHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H15 N2 O8 P" 
_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                    2008-12-05 
_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                        322.208 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TMP 
_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 
TMP P      P    P 0 1 N N N 45.415 4.430  26.305 -4.171 1.004  -0.095 P      TMP 1  
TMP O1P    O1P  O 0 1 N N N 46.606 4.327  27.255 -3.667 1.760  1.073  O1P    TMP 2  
TMP O2P    O2P  O 0 1 N N N 45.614 5.584  25.151 -4.872 2.018  -1.130 O2P    TMP 3  
TMP O3P    O3P  O 0 1 N Y N 44.067 4.465  27.094 -5.245 -0.090 0.397  O3P    TMP 4  
TMP "O5'"  O5*  O 0 1 N N N 45.365 3.081  25.422 -2.943 0.259  -0.823 "O5'"  TMP 5  
TMP "C5'"  C5*  C 0 1 N N N 45.033 1.810  25.970 -2.291 -0.533 0.172  "C5'"  TMP 6  
TMP "C4'"  C4*  C 0 1 N N R 45.448 0.687  25.041 -1.108 -1.271 -0.457 "C4'"  TMP 7  
TMP "O4'"  O4*  O 0 1 N N N 44.508 0.694  23.958 -0.042 -0.349 -0.780 "O4'"  TMP 8  
TMP "C3'"  C3*  C 0 1 N N S 46.841 0.864  24.486 -0.458 -2.235 0.568  "C3'"  TMP 9  
TMP "O3'"  O3*  O 0 1 N N N 47.460 -0.410 24.295 -1.123 -3.500 0.571  "O3'"  TMP 10 
TMP "C2'"  C2*  C 0 1 N N N 46.621 1.474  23.104 0.983  -2.369 0.018  "C2'"  TMP 11 
TMP "C1'"  C1*  C 0 1 N N R 45.236 0.934  22.769 1.166  -1.124 -0.870 "C1'"  TMP 12 
TMP N1     N1   N 0 1 N N N 44.448 1.873  21.942 2.302  -0.332 -0.392 N1     TMP 13 
TMP C2     C2   C 0 1 N N N 44.375 1.683  20.603 2.249  0.242  0.824  C2     TMP 14 
TMP O2     O2   O 0 1 N N N 45.003 0.734  20.067 1.257  0.097  1.513  O2     TMP 15 
TMP N3     N3   N 0 1 N N N 43.690 2.528  19.843 3.279  0.973  1.289  N3     TMP 16 
TMP C4     C4   C 0 1 N N N 43.022 3.574  20.330 4.387  1.139  0.540  C4     TMP 17 
TMP O4     O4   O 0 1 N N N 42.365 4.354  19.615 5.319  1.801  0.960  O4     TMP 18 
TMP C5     C5   C 0 1 N N N 43.074 3.820  21.771 4.454  0.545  -0.743 C5     TMP 19 
TMP C5M    C5M  C 0 1 N N N 42.347 4.984  22.405 5.680  0.719  -1.602 C5M    TMP 20 
TMP C6     C6   C 0 1 N N N 43.822 2.941  22.516 3.407  -0.184 -1.185 C6     TMP 21 
TMP HOP2   2HOP H 0 0 N N N 45.652 6.440  25.562 -5.601 2.442  -0.655 HOP2   TMP 22 
TMP HOP3   3HOP H 0 0 N N N 44.246 4.472  28.027 -5.548 -0.559 -0.393 HOP3   TMP 23 
TMP "H5'1" 1H5* H 0 0 N N N 45.555 1.689  26.931 -2.997 -1.258 0.578  "H5'1" TMP 24 
TMP "H5'2" 2H5* H 0 0 N N N 43.943 1.764  26.109 -1.932 0.113  0.973  "H5'2" TMP 25 
TMP "H4'"  H4*  H 0 1 N N N 45.455 -0.260 25.600 -1.426 -1.814 -1.347 "H4'"  TMP 26 
TMP "H3'"  H3*  H 0 1 N N N 47.471 1.470  25.154 -0.455 -1.797 1.566  "H3'"  TMP 27 
TMP "HO3'" *HO3 H 0 0 N N N 47.597 -0.560 23.367 -0.617 -4.080 1.157  "HO3'" TMP 28 
TMP "H2'1" 1H2* H 0 0 N N N 46.650 2.573  23.121 1.082  -3.279 -0.574 "H2'1" TMP 29 
TMP "H2'2" 2H2* H 0 0 N N N 47.397 1.216  22.368 1.704  -2.364 0.835  "H2'2" TMP 30 
TMP "H1'"  H1*  H 0 1 N N N 45.393 0.005  22.201 1.335  -1.427 -1.904 "H1'"  TMP 31 
TMP HN3    HN3  H 0 1 N N N 43.674 2.372  18.855 3.224  1.380  2.168  HN3    TMP 32 
TMP H51    1H5  H 0 1 N N N 42.170 4.771  23.470 5.564  1.605  -2.227 H51    TMP 33 
TMP H52    2H5  H 0 1 N N N 42.958 5.894  22.310 6.557  0.836  -0.965 H52    TMP 34 
TMP H53    3H5  H 0 1 N N N 41.383 5.135  21.897 5.806  -0.159 -2.237 H53    TMP 35 
TMP H6     H6   H 0 1 N N N 43.917 3.099  23.580 3.441  -0.648 -2.159 H6     TMP 36 
# 
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 
TMP P     O1P    DOUB N N 1  
TMP P     O2P    SING N N 2  
TMP P     O3P    SING N N 3  
TMP P     "O5'"  SING N N 4  
TMP O2P   HOP2   SING N N 5  
TMP O3P   HOP3   SING N N 6  
TMP "O5'" "C5'"  SING N N 7  
TMP "C5'" "C4'"  SING N N 8  
TMP "C5'" "H5'1" SING N N 9  
TMP "C5'" "H5'2" SING N N 10 
TMP "C4'" "O4'"  SING N N 11 
TMP "C4'" "C3'"  SING N N 12 
TMP "C4'" "H4'"  SING N N 13 
TMP "O4'" "C1'"  SING N N 14 
TMP "C3'" "O3'"  SING N N 15 
TMP "C3'" "C2'"  SING N N 16 
TMP "C3'" "H3'"  SING N N 17 
TMP "O3'" "HO3'" SING N N 18 
TMP "C2'" "C1'"  SING N N 19 
TMP "C2'" "H2'1" SING N N 20 
TMP "C2'" "H2'2" SING N N 21 
TMP "C1'" N1     SING N N 22 
TMP "C1'" "H1'"  SING N N 23 
TMP N1    C2     SING N N 24 
TMP N1    C6     SING N N 25 
TMP C2    O2     DOUB N N 26 
TMP C2    N3     SING N N 27 
TMP N3    C4     SING N N 28 
TMP N3    HN3    SING N N 29 
TMP C4    O4     DOUB N N 30 
TMP C4    C5     SING N N 31 
TMP C5    C5M    SING N N 32 
TMP C5    C6     DOUB N N 33 
TMP C5M   H51    SING N N 34 
TMP C5M   H52    SING N N 35 
TMP C5M   H53    SING N N 36 
TMP C6    H6     SING N N 37 
# 
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 
TMP SMILES           ACDLabs              10.04 O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)COP(=O)(O)O                                                                                                                  
TMP InChI            InChI                1.02b InChI=1/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1/f/h11,16-17H 
TMP InChIKey         InChI                1.02b GYOZYWVXFNDGLU-IUUZYFMUDD                                                                                                                                  
TMP SMILES_CANONICAL CACTVS               3.341 CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O                                                                                                   
TMP SMILES           CACTVS               3.341 CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O                                                                                                       
TMP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O                                                                                                     
TMP SMILES           "OpenEye OEToolkits" 1.5.0 CC1=CN(C(=O)NC1=O)C2CC(C(O2)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 
TMP "SYSTEMATIC NAME" ACDLabs              10.04 
;5'-thymidylic acid
;
TMP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate" 
# 
