data_P2T
# 
_chem_comp.id                                    P2T 
_chem_comp.name                                  
;2'-O-PROPYL THYMIDINE-5-MONOPHOSPHATE
;
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C13 H21 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                     2004-12-17 
_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                        380.288 
_chem_comp.one_letter_code                       T 
_chem_comp.three_letter_code                     P2T 
_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        1Y8V 
_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 
P2T P      P      P 0 1 N N N 10.769 3.863  5.483  2.787  0.324  -4.407 P      P2T 1  
P2T OP1    O1P    O 0 1 N N N 11.990 4.379  4.759  3.659  1.172  -5.286 OP1    P2T 2  
P2T OP2    O2P    O 0 1 N N N 10.933 3.118  6.733  1.198  0.588  -4.548 OP2    P2T 3  
P2T "O5'"  O5*    O 0 1 N N N 9.822  5.101  5.715  3.063  0.476  -2.819 "O5'"  P2T 4  
P2T "C5'"  C5*    C 0 1 N N N 9.543  5.981  4.642  2.282  -0.292 -1.921 "C5'"  P2T 5  
P2T "C4'"  C4*    C 0 1 N N R 8.484  6.954  5.038  2.725  0.023  -0.498 "C4'"  P2T 6  
P2T "O4'"  O4*    O 0 1 N N N 7.219  6.267  5.218  2.470  1.422  -0.246 "O4'"  P2T 7  
P2T "C1'"  C1*    C 0 1 N N R 6.460  6.928  6.225  1.373  1.543  0.675  "C1'"  P2T 8  
P2T N1     N1     N 0 1 N N N 6.247  5.993  7.343  0.452  2.524  0.177  N1     P2T 9  
P2T C6     C6     C 0 1 N N N 7.101  4.932  7.569  0.309  2.663  -1.199 C6     P2T 10 
P2T C2     C2     C 0 1 N N N 5.161  6.224  8.174  -0.300 3.336  1.055  C2     P2T 11 
P2T O2     O2     O 0 1 N N N 4.415  7.177  8.032  -0.225 3.269  2.283  O2     P2T 12 
P2T N3     N3     N 0 1 N N N 5.004  5.303  9.194  -1.159 4.248  0.431  N3     P2T 13 
P2T C4     C4     C 0 1 N N N 5.812  4.227  9.465  -1.338 4.427  -0.932 C4     P2T 14 
P2T O4     O4     O 0 1 N N N 5.562  3.499  10.405 -2.112 5.251  -1.413 O4     P2T 15 
P2T C5     C5     C 0 1 N N N 6.942  4.050  8.569  -0.514 3.537  -1.792 C5     P2T 16 
P2T C5M    C5M    C 0 1 N N N 7.863  2.897  8.795  -0.651 3.669  -3.275 C5M    P2T 17 
P2T "C2'"  C2*    C 0 1 N N R 7.286  8.135  6.675  0.748  0.163  0.786  "C2'"  P2T 18 
P2T "O2'"  O2*    O 0 1 N N N 6.971  9.184  5.767  0.137  -0.058 2.041  "O2'"  P2T 19 
P2T "CB'"  "CB'"  C 0 1 N N N 5.729  9.824  6.017  -0.332 -1.396 2.174  "CB'"  P2T 20 
P2T "CC'"  "CC'"  C 0 1 N N N 5.312  10.588 4.760  -0.992 -1.552 3.535  "CC'"  P2T 21 
P2T "CD'"  "CD'"  C 0 1 N N N 5.133  9.679  3.534  -1.506 -2.964 3.754  "CD'"  P2T 22 
P2T "C3'"  C3*    C 0 1 N N R 8.691  7.646  6.372  1.940  -0.742 0.560  "C3'"  P2T 23 
P2T "O3'"  O3*    O 0 1 N N N 9.639  8.687  6.312  2.742  -0.809 1.739  "O3'"  P2T 24 
P2T OP3    O3P    O 0 1 N Y N ?      ?      ?      2.921  -1.270 -4.647 OP3    P2T 25 
P2T HOP2   2HOP   H 0 0 N N N 10.165 2.793  7.188  0.799  0.616  -5.443 HOP2   P2T 26 
P2T "H5'"  1H5*   H 0 1 N N N 9.276  5.431  3.710  1.229  -0.035 -2.051 "H5'"  P2T 27 
P2T "H5''" 2H5*   H 0 0 N N N 10.462 6.493  4.272  2.428  -1.352 -2.133 "H5''" P2T 28 
P2T "H4'"  H4*    H 0 1 N N N 8.513  7.703  4.213  3.804  -0.139 -0.410 "H4'"  P2T 29 
P2T "H1'"  H1*    H 0 1 N N N 5.463  7.261  5.854  1.754  1.910  1.633  "H1'"  P2T 30 
P2T H6     H6     H 0 1 N N N 7.969  4.779  6.906  0.928  1.995  -1.790 H6     P2T 31 
P2T HN3    HN3    H 0 1 N N N 4.205  5.431  9.814  -1.709 4.843  1.045  HN3    P2T 32 
P2T H71    1H5M   H 0 1 N N N 8.897  3.308  8.875  -1.057 2.748  -3.690 H71    P2T 33 
P2T H72    2H5M   H 0 1 N N N 7.731  2.165  9.625  0.324  3.866  -3.719 H72    P2T 34 
P2T H73    3H5M   H 0 1 N N N 7.909  2.317  7.844  -1.320 4.497  -3.510 H73    P2T 35 
P2T "H2'"  H2*    H 0 1 N N N 7.134  8.481  7.724  -0.000 0.004  -0.000 "H2'"  P2T 36 
P2T "HB'1" "1HB'" H 0 0 N N N 5.758  10.474 6.922  0.521  -2.075 2.072  "HB'1" P2T 37 
P2T "HB'2" "2HB'" H 0 0 N N N 4.944  9.112  6.365  -1.045 -1.597 1.368  "HB'2" P2T 38 
P2T "HC'1" "1HC'" H 0 0 N N N 6.028  11.414 4.541  -0.277 -1.289 4.323  "HC'1" P2T 39 
P2T "HC'2" "2HC'" H 0 0 N N N 4.392  11.189 4.947  -1.818 -0.837 3.627  "HC'2" P2T 40 
P2T "HD'1" "1HD'" H 0 0 N N N 4.417  8.853  3.753  -0.688 -3.691 3.703  "HD'1" P2T 41 
P2T "HD'2" "2HD'" H 0 0 N N N 4.829  10.236 2.617  -1.975 -3.049 4.739  "HD'2" P2T 42 
P2T "HD'3" "3HD'" H 0 0 N N N 6.054  9.078  3.347  -2.251 -3.232 2.999  "HD'3" P2T 43 
P2T "H3'"  H3*    H 0 1 N N N 9.117  6.985  7.162  1.675  -1.764 0.277  "H3'"  P2T 44 
P2T "HO3'" H3T    H 0 0 N Y N 9.769  9.120  7.147  3.447  -0.153 1.628  "HO3'" P2T 45 
P2T HOP3   3HOP   H 0 0 N N N -0.768 -0.325 0.455  2.886  -1.617 -5.563 HOP3   P2T 46 
# 
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 
P2T P     OP1    DOUB N N 1  
P2T P     OP2    SING N N 2  
P2T P     "O5'"  SING N N 3  
P2T P     OP3    SING N N 4  
P2T OP2   HOP2   SING N N 5  
P2T "O5'" "C5'"  SING N N 6  
P2T "C5'" "C4'"  SING N N 7  
P2T "C5'" "H5'"  SING N N 8  
P2T "C5'" "H5''" SING N N 9  
P2T "C4'" "O4'"  SING N N 10 
P2T "C4'" "C3'"  SING N N 11 
P2T "C4'" "H4'"  SING N N 12 
P2T "O4'" "C1'"  SING N N 13 
P2T "C1'" N1     SING N N 14 
P2T "C1'" "C2'"  SING N N 15 
P2T "C1'" "H1'"  SING N N 16 
P2T N1    C6     SING N N 17 
P2T N1    C2     SING N N 18 
P2T C6    C5     DOUB N N 19 
P2T C6    H6     SING N N 20 
P2T C2    O2     DOUB N N 21 
P2T C2    N3     SING N N 22 
P2T N3    C4     SING N N 23 
P2T N3    HN3    SING N N 24 
P2T C4    O4     DOUB N N 25 
P2T C4    C5     SING N N 26 
P2T C5    C5M    SING N N 27 
P2T C5M   H71    SING N N 28 
P2T C5M   H72    SING N N 29 
P2T C5M   H73    SING N N 30 
P2T "C2'" "O2'"  SING N N 31 
P2T "C2'" "C3'"  SING N N 32 
P2T "C2'" "H2'"  SING N N 33 
P2T "O2'" "CB'"  SING N N 34 
P2T "CB'" "CC'"  SING N N 35 
P2T "CB'" "HB'1" SING N N 36 
P2T "CB'" "HB'2" SING N N 37 
P2T "CC'" "CD'"  SING N N 38 
P2T "CC'" "HC'1" SING N N 39 
P2T "CC'" "HC'2" SING N N 40 
P2T "CD'" "HD'1" SING N N 41 
P2T "CD'" "HD'2" SING N N 42 
P2T "CD'" "HD'3" SING N N 43 
P2T "C3'" "O3'"  SING N N 44 
P2T "C3'" "H3'"  SING N N 45 
P2T "O3'" "HO3'" SING N N 46 
P2T OP3   HOP3   SING N N 47 
# 
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 
P2T SMILES           ACDLabs              10.04 "O=C1NC(=O)N(C=C1C)C2OC(C(O)C2OCCC)COP(=O)(O)O"                                                                                                                                         
P2T InChI            InChI                1.02b "InChI=1/C13H21N2O9P/c1-3-4-22-10-9(16)8(6-23-25(19,20)21)24-12(10)15-5-7(2)11(17)14-13(15)18/h5,8-10,12,16H,3-4,6H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1/f/h14,19-20H" 
P2T InChIKey         InChI                1.02b YCUXLAVNRCJWRL-IHXBBRRKDW                                                                                                                                                               
P2T SMILES_CANONICAL CACTVS               3.341 "CCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O"                                                                                                                     
P2T SMILES           CACTVS               3.341 "CCCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=C(C)C(=O)NC2=O"                                                                                                                           
P2T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C)COP(=O)(O)O)O"                                                                                                                       
P2T SMILES           "OpenEye OEToolkits" 1.5.0 "CCCOC1C(C(OC1N2C=C(C(=O)NC2=O)C)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 
P2T "SYSTEMATIC NAME" ACDLabs              10.04 
;5-methyl-2'-O-propyluridine 5'-(dihydrogen phosphate)
;
P2T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,4R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-4-propoxy-oxolan-2-yl]methyl dihydrogen phosphate" 
# 
