data_5AT
# 
_chem_comp.id                                    5AT 
_chem_comp.name                                  "5'-AMINO-5'-DEOXYTHYMIDINE" 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C10 H15 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               DT 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-08-12 
_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                        241.244 
_chem_comp.one_letter_code                       T 
_chem_comp.three_letter_code                     5AT 
_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        1C95 
_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 
5AT "N5'"  N5*  N 0 1 N N N -0.472 0.811  13.110 2.334  -0.731 -3.804 "N5'"  5AT 1  
5AT N1     N1   N 0 1 N N N -0.290 1.936  9.852  -0.241 -0.393 0.763  N1     5AT 2  
5AT C6     C6   C 0 1 N N N 0.421  0.818  10.221 -0.373 -1.224 1.842  C6     5AT 3  
5AT C2     C2   C 0 1 N N N 0.303  2.979  9.178  0.158  0.881  0.924  C2     5AT 4  
5AT O2     O2   O 0 1 N N N -0.302 3.978  8.828  0.268  1.602  -0.047 O2     5AT 5  
5AT N3     N3   N 0 1 N N N 1.639  2.808  8.927  0.436  1.368  2.147  N3     5AT 6  
5AT C4     C4   C 0 1 N N N 2.419  1.725  9.272  0.314  0.583  3.236  C4     5AT 7  
5AT O4     O4   O 0 1 N N N 3.613  1.720  8.995  0.566  1.023  4.343  O4     5AT 8  
5AT C5     C5   C 0 1 N N N 1.729  0.665  9.971  -0.099 -0.761 3.080  C5     5AT 9  
5AT C7     C7   C 0 1 N N N 2.508  -0.531 10.422 -0.240 -1.661 4.280  C7     5AT 10 
5AT "C2'"  C2*  C 0 1 N N N -2.493 0.741  9.891  -1.670 -0.064 -1.213 "C2'"  5AT 11 
5AT "C5'"  C5*  C 0 1 N N N -1.827 0.222  12.943 1.227  0.210  -3.588 "C5'"  5AT 12 
5AT "C4'"  C4*  C 0 1 N N R -2.672 1.232  12.202 0.138  -0.465 -2.753 "C4'"  5AT 13 
5AT "O4'"  O4*  O 0 1 N N N -1.797 2.219  11.608 0.619  -0.756 -1.421 "O4'"  5AT 14 
5AT "C1'"  C1*  C 0 1 N N R -1.716 2.017  10.200 -0.537 -0.896 -0.580 "C1'"  5AT 15 
5AT "C3'"  C3*  C 0 1 N N S -3.478 0.669  11.040 -1.043 0.506  -2.508 "C3'"  5AT 16 
5AT "O3'"  O3*  O 0 1 N N N -4.638 1.474  10.800 -1.976 0.458  -3.590 "O3'"  5AT 17 
5AT HN51   1HN5 H 0 0 N N N 0.218  0.506  12.506 3.025  -0.245 -4.356 HN51   5AT 18 
5AT HN52   2HN5 H 0 0 N N N -0.488 1.724  13.562 2.751  -0.901 -2.901 HN52   5AT 19 
5AT H6     H6   H 0 1 N N N -0.112 0.022  10.749 -0.694 -2.246 1.703  H6     5AT 20 
5AT H3     H3   H 0 1 N N N 2.106  3.560  8.439  0.723  2.290  2.246  H3     5AT 21 
5AT H71    H71  H 0 1 N N N 2.066  -0.931 11.334 0.023  -1.109 5.182  H71    5AT 22 
5AT H72    H72  H 0 1 N N N 3.540  -0.240 10.617 -1.270 -2.009 4.356  H72    5AT 23 
5AT H73    H73  H 0 1 N N N 2.487  -1.294 9.644  0.425  -2.518 4.172  H73    5AT 24 
5AT "H2'"  1H2* H 0 1 N N N -1.853 -0.137 9.863  -2.524 -0.699 -1.449 "H2'"  5AT 25 
5AT "H2''" 2H2* H 0 0 N N N -2.999 0.802  8.934  -1.968 0.744  -0.545 "H2''" 5AT 26 
5AT "H5'"  1H5* H 0 1 N N N -2.289 0.025  13.895 0.813  0.511  -4.550 "H5'"  5AT 27 
5AT "H5''" 2H5* H 0 0 N N N -1.753 -0.707 12.364 1.597  1.089  -3.060 "H5''" 5AT 28 
5AT "H4'"  H4*  H 0 1 N N N -3.385 1.657  12.910 -0.208 -1.376 -3.241 "H4'"  5AT 29 
5AT "H1'"  H1*  H 0 1 N N N -2.154 2.882  9.701  -0.833 -1.944 -0.527 "H1'"  5AT 30 
5AT "H3'"  H3*  H 0 1 N N N -3.780 -0.354 11.248 -0.684 1.523  -2.351 "H3'"  5AT 31 
5AT "HO3'" H3T  H 0 0 N Y N -5.255 1.428  11.520 -2.728 1.011  -3.335 "HO3'" 5AT 32 
# 
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 
5AT "N5'" "C5'"  SING N N 1  
5AT "N5'" HN51   SING N N 2  
5AT "N5'" HN52   SING N N 3  
5AT N1    C6     SING N N 4  
5AT N1    C2     SING N N 5  
5AT N1    "C1'"  SING N N 6  
5AT C6    C5     DOUB N N 7  
5AT C6    H6     SING N N 8  
5AT C2    O2     DOUB N N 9  
5AT C2    N3     SING N N 10 
5AT N3    C4     SING N N 11 
5AT N3    H3     SING N N 12 
5AT C4    O4     DOUB N N 13 
5AT C4    C5     SING N N 14 
5AT C5    C7     SING N N 15 
5AT C7    H71    SING N N 16 
5AT C7    H72    SING N N 17 
5AT C7    H73    SING N N 18 
5AT "C2'" "C1'"  SING N N 19 
5AT "C2'" "C3'"  SING N N 20 
5AT "C2'" "H2'"  SING N N 21 
5AT "C2'" "H2''" SING N N 22 
5AT "C5'" "C4'"  SING N N 23 
5AT "C5'" "H5'"  SING N N 24 
5AT "C5'" "H5''" SING N N 25 
5AT "C4'" "O4'"  SING N N 26 
5AT "C4'" "C3'"  SING N N 27 
5AT "C4'" "H4'"  SING N N 28 
5AT "O4'" "C1'"  SING N N 29 
5AT "C1'" "H1'"  SING N N 30 
5AT "C3'" "O3'"  SING N N 31 
5AT "C3'" "H3'"  SING N N 32 
5AT "O3'" "HO3'" SING N N 33 
# 
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 
5AT SMILES           ACDLabs              10.04 "O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CN"                                                                                              
5AT InChI            InChI                1.02b "InChI=1/C10H15N3O4/c1-5-4-13(10(16)12-9(5)15)8-2-6(14)7(3-11)17-8/h4,6-8,14H,2-3,11H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1/f/h12H" 
5AT InChIKey         InChI                1.02b PYWLBQPICCQJFF-XTRDCWLADQ                                                                                                       
5AT SMILES_CANONICAL CACTVS               3.341 "CC1=CN([C@H]2C[C@H](O)[C@@H](CN)O2)C(=O)NC1=O"                                                                                 
5AT SMILES           CACTVS               3.341 "CC1=CN([CH]2C[CH](O)[CH](CN)O2)C(=O)NC1=O"                                                                                     
5AT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CN)O"                                                                                 
5AT SMILES           "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)C2CC(C(O2)CN)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 
5AT "SYSTEMATIC NAME" ACDLabs              10.04 "5'-amino-5'-deoxythymidine"                                                         
5AT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[(2R,4S,5R)-5-(aminomethyl)-4-hydroxy-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione" 
# 
