data_T37
# 
_chem_comp.id                                    T37 
_chem_comp.name                                  
;3'-AMINO-2'DEOXYTHYMIDINE 5'-MONOPHOSPHATE
;
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C10 H16 N3 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                     1998-01-28 
_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                      NYM 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        321.224 
_chem_comp.one_letter_code                       T 
_chem_comp.three_letter_code                     T37 
_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        363D 
_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 
T37 P      P    P 0 1 N N N 15.871 7.386 44.739 -4.181 1.004  -0.085 P      T37 1  
T37 O1P    O1P  O 0 1 N N N 16.981 7.111 43.808 -3.696 1.657  1.152  O1P    T37 2  
T37 O2P    O2P  O 0 1 N N N 15.020 8.595 44.544 -4.799 2.117  -1.071 O2P    T37 3  
T37 O3P    O3P  O 0 1 N Y N 16.547 7.279 46.210 -5.369 -0.122 0.305  O3P    T37 4  
T37 "O5'"  O5*  O 0 1 N N N 14.941 6.107 44.589 -2.955 0.260  -0.816 "O5'"  T37 5  
T37 "C5'"  C5*  C 0 1 N N N 15.395 4.801 44.943 -2.305 -0.536 0.176  "C5'"  T37 6  
T37 "C4'"  C4*  C 0 1 N N S 14.217 3.934 45.316 -1.123 -1.275 -0.457 "C4'"  T37 7  
T37 "O4'"  O4*  O 0 1 N N N 13.583 4.437 46.507 -0.056 -0.354 -0.777 "O4'"  T37 8  
T37 "C3'"  C3*  C 0 1 N N S 13.068 3.931 44.318 -0.474 -2.243 0.565  "C3'"  T37 9  
T37 "N3'"  N3*  N 0 1 N N N 13.339 3.153 43.154 -1.160 -3.542 0.565  "N3'"  T37 10 
T37 "C2'"  C2*  C 0 1 N N N 11.986 3.305 45.166 0.966  -2.378 0.014  "C2'"  T37 11 
T37 "C1'"  C1*  C 0 1 N N R 12.211 4.050 46.491 1.150  -1.130 -0.871 "C1'"  T37 12 
T37 N1     N1   N 0 1 N N N 11.395 5.278 46.630 2.288  -0.342 -0.391 N1     T37 13 
T37 C2     C2   C 0 1 N N N 10.128 5.157 47.141 2.238  0.228  0.826  C2     T37 14 
T37 O2     O2   O 0 1 N N N 9.631  4.086 47.423 1.247  0.083  1.515  O2     T37 15 
T37 N3     N3   N 0 1 N N N 9.456  6.339 47.294 3.269  0.956  1.292  N3     T37 16 
T37 C4     C4   C 0 1 N N N 9.893  7.584 46.961 4.377  1.123  0.543  C4     T37 17 
T37 O4     O4   O 0 1 N N N 9.155  8.541 47.150 5.311  1.782  0.964  O4     T37 18 
T37 C5     C5   C 0 1 N N N 11.217 7.637 46.395 4.442  0.532  -0.742 C5     T37 19 
T37 C5A    C5A  C 0 1 N N N 11.768 8.958 45.963 5.667  0.706  -1.602 C5A    T37 20 
T37 C6     C6   C 0 1 N N N 11.897 6.494 46.264 3.393  -0.194 -1.185 C6     T37 21 
T37 H2P    H2P  H 0 1 N N N 14.304 8.772 45.143 -5.103 1.651  -1.862 H2P    T37 22 
T37 H3P    H3P  H 0 1 N N N 15.779 7.469 46.854 -5.742 -0.464 -0.568 H3P    T37 23 
T37 "H5'1" 1H5* H 0 0 N N N 16.016 4.341 44.139 -3.011 -1.261 0.581  "H5'1" T37 24 
T37 "H5'2" 2H5* H 0 0 N N N 16.166 4.829 45.747 -1.944 0.107  0.979  "H5'2" T37 25 
T37 "H4'"  H4*  H 0 1 N N N 14.673 2.920 45.399 -1.443 -1.815 -1.348 "H4'"  T37 26 
T37 "H3'"  H3*  H 0 1 N N N 12.828 4.935 43.897 -0.469 -1.808 1.564  "H3'"  T37 27 
T37 HN31   1HN3 H 0 0 N N N 12.568 3.151 42.485 -0.631 -4.149 1.174  HN31   T37 28 
T37 HN32   2HN3 H 0 0 N N N 13.603 2.200 43.406 -2.055 -3.397 1.007  HN32   T37 29 
T37 "H2'1" 1H2* H 0 0 N N N 10.952 3.358 44.749 1.063  -3.286 -0.582 "H2'1" T37 30 
T37 "H2'2" 2H2* H 0 0 N N N 12.002 2.191 45.227 1.689  -2.377 0.830  "H2'2" T37 31 
T37 "H1'"  H1*  H 0 1 N N N 11.918 3.371 47.325 1.318  -1.431 -1.906 "H1'"  T37 32 
T37 H3     H3   H 0 1 N N N 8.523  6.286 47.702 3.216  1.361  2.173  H3     T37 33 
T37 H5A1   1H5A H 0 0 N N N 12.792 8.999 45.525 5.552  1.594  -2.223 H5A1   T37 34 
T37 H5A2   2H5A H 0 0 N N N 11.053 9.429 45.248 6.545  0.820  -0.965 H5A2   T37 35 
T37 H5A3   3H5A H 0 0 N N N 11.716 9.667 46.822 5.792  -0.170 -2.239 H5A3   T37 36 
T37 H6     H6   H 0 1 N N N 12.912 6.556 45.837 3.426  -0.655 -2.161 H6     T37 37 
# 
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 
T37 P     O1P    DOUB N N 1  
T37 P     O2P    SING N N 2  
T37 P     O3P    SING N N 3  
T37 P     "O5'"  SING N N 4  
T37 O2P   H2P    SING N N 5  
T37 O3P   H3P    SING N N 6  
T37 "O5'" "C5'"  SING N N 7  
T37 "C5'" "C4'"  SING N N 8  
T37 "C5'" "H5'1" SING N N 9  
T37 "C5'" "H5'2" SING N N 10 
T37 "C4'" "O4'"  SING N N 11 
T37 "C4'" "C3'"  SING N N 12 
T37 "C4'" "H4'"  SING N N 13 
T37 "O4'" "C1'"  SING N N 14 
T37 "C3'" "N3'"  SING N N 15 
T37 "C3'" "C2'"  SING N N 16 
T37 "C3'" "H3'"  SING N N 17 
T37 "N3'" HN31   SING N N 18 
T37 "N3'" HN32   SING N N 19 
T37 "C2'" "C1'"  SING N N 20 
T37 "C2'" "H2'1" SING N N 21 
T37 "C2'" "H2'2" SING N N 22 
T37 "C1'" N1     SING N N 23 
T37 "C1'" "H1'"  SING N N 24 
T37 N1    C2     SING N N 25 
T37 N1    C6     SING N N 26 
T37 C2    O2     DOUB N N 27 
T37 C2    N3     SING N N 28 
T37 N3    C4     SING N N 29 
T37 N3    H3     SING N N 30 
T37 C4    O4     DOUB N N 31 
T37 C4    C5     SING N N 32 
T37 C5    C5A    SING N N 33 
T37 C5    C6     DOUB N N 34 
T37 C5A   H5A1   SING N N 35 
T37 C5A   H5A2   SING N N 36 
T37 C5A   H5A3   SING N N 37 
T37 C6    H6     SING N N 38 
# 
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 
T37 SMILES           ACDLabs              10.04 "O=C1NC(=O)N(C=C1C)C2OC(C(N)C2)COP(=O)(O)O"                                                                                                                  
T37 InChI            InChI                1.02b "InChI=1/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4,11H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1/f/h12,16-17H" 
T37 InChIKey         InChI                1.02b BQZMHQZNZNBJNF-KKSGRANYDR                                                                                                                                    
T37 SMILES_CANONICAL CACTVS               3.341 "CC1=CN([C@H]2C[C@H](N)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O"                                                                                                   
T37 SMILES           CACTVS               3.341 "CC1=CN([CH]2C[CH](N)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O"                                                                                                       
T37 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)N"                                                                                                     
T37 SMILES           "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)N"                                                                                                                  
# 
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 
T37 "SYSTEMATIC NAME" ACDLabs              10.04 
;3'-amino-3'-deoxythymidine 5'-(dihydrogen phosphate)
;
T37 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate" 
# 
