data_T36
# 
_chem_comp.id                                    T36 
_chem_comp.name                                  
;SPLIT LINKAGE THYMIDINE 5'-MONOPHOSPHATE
;
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C10 H15 N2 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               DT 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-07-12 
_chem_comp.pdbx_modified_date                    2009-01-07 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      5PY 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        306.209 
_chem_comp.one_letter_code                       T 
_chem_comp.three_letter_code                     T36 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_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                  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 
T36 P      P      P 0 1 N N N -1.559 8.716  15.808 -4.012 -0.884 0.076  P      T36 1  
T36 O1P    O1P    O 0 1 N N N -2.112 10.067 15.564 -5.019 0.134  -0.301 O1P    T36 2  
T36 O2P    O2P    O 0 1 N N N ?      ?      ?      -3.912 -2.311 1.636  O2P    T36 3  
T36 O3P    O3P    O 0 1 N Y N -0.532 8.568  16.866 -3.695 -1.820 -1.195 O3P    T36 4  
T36 "O5'"  "O5'"  O 0 1 N N N -2.798 7.719  16.207 -2.661 -0.151 0.554  "O5'"  T36 5  
T36 "C5'"  "C5'"  C 0 1 N N N -4.244 7.862  16.026 -1.966 0.803  -0.252 "C5'"  T36 6  
T36 "C4'"  "C4'"  C 0 1 N N R -5.209 7.335  17.158 -0.729 1.300  0.499  "C4'"  T36 7  
T36 "O4'"  "O4'"  O 0 1 N N N -5.277 5.893  17.202 0.229  0.233  0.664  "O4'"  T36 8  
T36 "C3'"  "C3'"  C 0 1 N N S -4.893 7.754  18.598 0.038  2.348  -0.346 "C3'"  T36 9  
T36 "O3'"  "O3'"  O 0 1 N N N -6.094 7.956  19.378 -0.493 3.658  -0.140 "O3'"  T36 10 
T36 "C2'"  "C2'"  C 0 1 N N N -4.105 6.573  19.145 1.473  2.237  0.224  "C2'"  T36 11 
T36 "C1'"  "C1'"  C 0 1 N N R -4.457 5.369  18.240 1.508  0.849  0.892  "C1'"  T36 12 
T36 N1     N1     N 0 1 N N N -3.308 4.780  17.497 2.567  0.034  0.292  N1     T36 13 
T36 C2     C2     C 0 1 N N N -3.445 3.940  16.328 2.491  -0.317 -1.005 C2     T36 14 
T36 O2     O2     O 0 1 N N N -4.520 3.551  15.863 1.537  0.048  -1.672 O2     T36 15 
T36 N3     N3     N 0 1 N N N -2.279 3.528  15.726 3.445  -1.059 -1.573 N3     T36 16 
T36 C4     C4     C 0 1 N N N -1.075 3.935  16.226 4.486  -1.468 -0.877 C4     T36 17 
T36 C5     C5     C 0 1 N N N -0.945 4.742  17.321 4.599  -1.123 0.473  C5     T36 18 
T36 C5M    C5M    C 0 1 N N N 0.203  5.370  18.076 5.784  -1.582 1.283  C5M    T36 19 
T36 C6     C6     C 0 1 N N N -2.049 5.125  17.887 3.627  -0.362 1.044  C6     T36 20 
T36 H2P    H2P    H 0 1 N N N 0.355  -0.867 0.156  -5.403 -2.259 1.060  H2P    T36 21 
T36 H3P    H3P    H 0 1 N N N 0.330  8.536  16.469 -3.042 -2.511 -1.021 H3P    T36 22 
T36 "H5'1" "H5'1" H 0 0 N N N -4.440 8.940  15.926 -1.659 0.334  -1.187 "H5'1" T36 23 
T36 "H5'2" "H5'2" H 0 0 N N N -4.473 7.227  15.157 -2.624 1.645  -0.467 "H5'2" T36 24 
T36 "H4'"  "H4'"  H 0 1 N N N -6.150 7.813  16.849 -1.011 1.716  1.467  "H4'"  T36 25 
T36 "H3'"  "H3'"  H 0 1 N N N -4.349 8.709  18.641 0.018  2.085  -1.404 "H3'"  T36 26 
T36 HA     HA     H 0 1 N N N -5.870 8.000  20.300 -0.045 4.349  -0.647 HA     T36 27 
T36 "H2'1" "H2'1" H 0 0 N N N -3.025 6.779  19.113 2.208  2.293  -0.579 "H2'1" T36 28 
T36 "H2'2" "H2'2" H 0 0 N N N -4.360 6.373  20.196 1.652  3.020  0.961  "H2'2" T36 29 
T36 "H1'"  "H1'"  H 0 1 N N N -4.889 4.601  18.898 1.682  0.957  1.962  "H1'"  T36 30 
T36 H4     H4     H 0 1 N N N -0.176 3.601  15.729 5.251  -2.068 -1.348 H4     T36 31 
T36 H5M1   H5M1   H 0 0 N N N 1.052  5.523  17.393 6.450  -2.171 0.651  H5M1   T36 32 
T36 H5M2   H5M2   H 0 0 N N N -0.115 6.339  18.487 6.321  -0.714 1.666  H5M2   T36 33 
T36 H5M3   H5M3   H 0 0 N N N 0.509  4.705  18.897 5.440  -2.193 2.117  H5M3   T36 34 
T36 H6     H6     H 0 1 N N N -1.961 5.776  18.744 3.694  -0.079 2.085  H6     T36 35 
# 
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 
T36 P     O1P    DOUB N N 1  
T36 P     O2P    SING N N 2  
T36 P     O3P    SING N N 3  
T36 P     "O5'"  SING N N 4  
T36 O2P   H2P    SING N N 5  
T36 O3P   H3P    SING N N 6  
T36 "O5'" "C5'"  SING N N 7  
T36 "C5'" "C4'"  SING N N 8  
T36 "C5'" "H5'1" SING N N 9  
T36 "C5'" "H5'2" SING N N 10 
T36 "C4'" "O4'"  SING N N 11 
T36 "C4'" "C3'"  SING N N 12 
T36 "C4'" "H4'"  SING N N 13 
T36 "O4'" "C1'"  SING N N 14 
T36 "C3'" "O3'"  SING N N 15 
T36 "C3'" "C2'"  SING N N 16 
T36 "C3'" "H3'"  SING N N 17 
T36 "O3'" HA     SING N N 18 
T36 "C2'" "C1'"  SING N N 19 
T36 "C2'" "H2'1" SING N N 20 
T36 "C2'" "H2'2" SING N N 21 
T36 "C1'" N1     SING N N 22 
T36 "C1'" "H1'"  SING N N 23 
T36 N1    C2     SING N N 24 
T36 N1    C6     SING N N 25 
T36 C2    O2     DOUB N N 26 
T36 C2    N3     SING N N 27 
T36 N3    C4     DOUB N N 28 
T36 C4    C5     SING N N 29 
T36 C4    H4     SING N N 30 
T36 C5    C5M    SING N N 31 
T36 C5    C6     DOUB N N 32 
T36 C5M   H5M1   SING N N 33 
T36 C5M   H5M2   SING N N 34 
T36 C5M   H5M3   SING N N 35 
T36 C6    H6     SING N N 36 
# 
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 
T36 SMILES           ACDLabs              10.04 "O=C1N=CC(=CN1C2OC(C(O)C2)COP(=O)(O)O)C"                                                                                                     
T36 InChI            InChI                1.02b "InChI=1/C10H15N2O7P/c1-6-3-11-10(14)12(4-6)9-2-7(13)8(19-9)5-18-20(15,16)17/h3-4,7-9,13H,2,5H2,1H3,(H2,15,16,17)/t7-,8+,9+/m0/s1/f/h15-16H" 
T36 InChIKey         InChI                1.02b TWYWJJKQSULVQX-ZRPKJLBLDL                                                                                                                    
T36 SMILES_CANONICAL CACTVS               3.341 "CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1"                                                                                    
T36 SMILES           CACTVS               3.341 "CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1"                                                                                        
T36 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)N=C1)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O"                                                                                      
T36 SMILES           "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)N=C1)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 
T36 "SYSTEMATIC NAME" ACDLabs              10.04 "1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5-methylpyrimidin-2(1H)-one"            
T36 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2-oxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate" 
# 
