data_64P
# 
_chem_comp.id                                    64P 
_chem_comp.name                                  "5-aminothymidine 5'-(dihydrogen phosphate)"
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H18 N3 O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-03-04 
_chem_comp.pdbx_modified_date                    2009-03-04 
_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                        339.239 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     64P 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_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                  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 
64P P      P      P 0 1 N N N 3.902  -18.960 -0.361 -4.256 1.156  0.009  P      64P 1  
64P OP2    OP2    O 0 1 N N N 3.214  -17.845 -1.011 -5.387 0.269  0.363  OP2    64P 2  
64P OP1    OP1    O 0 1 N N N 5.330  -19.180 -0.787 -3.805 1.993  1.308  OP1    64P 3  
64P "O5'"  "O5'"  O 0 1 N N N 3.877  -18.715 1.208  -3.020 0.267  -0.512 "O5'"  64P 4  
64P "C5'"  "C5'"  C 0 1 N N N 2.604  -18.643 1.814  -2.453 -0.801 0.249  "C5'"  64P 5  
64P "C4'"  "C4'"  C 0 1 N N R 2.701  -18.768 3.324  -1.301 -1.432 -0.536 "C4'"  64P 6  
64P "O4'"  "O4'"  O 0 1 N N N 3.243  -17.549 3.841  -0.209 -0.498 -0.675 "O4'"  64P 7  
64P "C3'"  "C3'"  C 0 1 N N S 1.370  -18.895 4.067  -0.674 -2.604 0.262  "C3'"  64P 8  
64P "O3'"  "O3'"  O 0 1 N N N 0.920  -20.222 4.056  -1.379 -3.823 0.015  "O3'"  64P 9  
64P "C2'"  "C2'"  C 0 1 N N N 1.771  -18.459 5.460  0.757  -2.666 -0.324 "C2'"  64P 10 
64P "C1'"  "C1'"  C 0 1 N N R 2.834  -17.398 5.187  0.973  -1.271 -0.942 "C1'"  64P 11 
64P N1     N1     N 0 1 N N N 2.454  -15.927 5.409  2.138  -0.629 -0.327 N1     64P 12 
64P C2     C2     C 0 1 N N N 3.192  -15.253 6.256  2.112  -0.323 0.980  C2     64P 13 
64P O2     O2     O 0 1 N N N 4.121  -15.745 6.909  1.165  -0.679 1.654  O2     64P 14 
64P N3     N3     N 0 1 N N N 2.903  -13.901 6.476  3.108  0.366  1.561  N3     64P 15 
64P C4     C4     C 0 1 N N N 1.879  -13.172 5.848  4.049  0.981  0.821  C4     64P 16 
64P O4     O4     O 0 1 N N N 1.685  -11.983 6.111  4.984  1.530  1.363  O4     64P 17 
64P C5     C5     C 0 1 N N R 1.290  -13.840 4.627  3.938  0.988  -0.683 C5     64P 18 
64P C5M    C5M    C 0 1 N N N 2.242  -13.500 3.476  5.332  1.137  -1.297 C5M    64P 19 
64P C6     C6     C 0 1 N N N 1.161  -15.388 4.851  3.315  -0.334 -1.146 C6     64P 20 
64P N5     N5     N 0 1 N N N -0.083 -13.413 4.432  3.092  2.111  -1.108 N5     64P 21 
64P "H5'"  "H5'"  H 0 1 N N N 2.147  -17.673 1.567  -2.078 -0.413 1.196  "H5'"  64P 22 
64P "H5'A" "H5'A" H 0 0 N N N 1.992  -19.475 1.435  -3.216 -1.555 0.442  "H5'A" 64P 23 
64P "H4'"  "H4'"  H 0 1 N N N 3.296  -19.680 3.482  -1.644 -1.770 -1.514 "H4'"  64P 24 
64P "H3'"  "H3'"  H 0 1 N N N 0.544  -18.311 3.634  -0.650 -2.380 1.328  "H3'"  64P 25 
64P "HO3'" "HO3'" H 0 0 N N N 0.818  -20.515 3.158  -1.024 -4.586 0.492  "HO3'" 64P 26 
64P "H2'"  "H2'"  H 0 1 N N N 0.918  -18.048 6.021  1.485  -2.850 0.467  "H2'"  64P 27 
64P "H2'A" "H2'A" H 0 0 N N N 2.136  -19.287 6.085  0.823  -3.438 -1.091 "H2'A" 64P 28 
64P "H1'"  "H1'"  H 0 1 N N N 3.616  -17.585 5.937  1.122  -1.362 -2.018 "H1'"  64P 29 
64P HN3    HN3    H 0 1 N N N 3.474  -13.413 7.136  3.150  0.420  2.529  HN3    64P 30 
64P H5M    H5M    H 0 1 N N N 1.671  -13.419 2.539  5.958  0.303  -0.983 H5M    64P 31 
64P H5MA   H5MA   H 0 0 N N N 2.742  -12.543 3.685  5.251  1.142  -2.384 H5MA   64P 32 
64P H5MB   H5MB   H 0 0 N N N 2.996  -14.295 3.377  5.778  2.073  -0.961 H5MB   64P 33 
64P H6     H6     H 0 1 N N N 0.943  -15.880 3.892  4.042  -1.139 -1.039 H6     64P 34 
64P H6A    H6A    H 0 1 N N N 0.345  -15.588 5.561  3.019  -0.249 -2.192 H6A    64P 35 
64P HN5    HN5    H 0 1 N N N -0.531 -13.315 5.320  3.483  2.992  -0.808 HN5    64P 36 
64P HN5A   HN5A   H 0 0 N N N -0.094 -12.535 3.954  2.950  2.099  -2.107 HN5A   64P 37 
64P OP3    OP3    O 0 1 N Y N 2.873  -20.208 -0.515 -4.714 2.173  -1.152 OP3    64P 38 
64P H1P    H1P    H 0 1 N N N 5.375  -19.226 -1.735 -3.066 2.597  1.150  H1P    64P 39 
64P H3P    H3P    H 0 1 N N N 2.672  -20.342 -1.434 -5.456 2.741  -0.907 H3P    64P 40 
# 
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 
64P P     OP2    DOUB N N 1  
64P P     OP1    SING N N 2  
64P P     "O5'"  SING N N 3  
64P "O5'" "C5'"  SING N N 4  
64P "C5'" "C4'"  SING N N 5  
64P "C4'" "O4'"  SING N N 6  
64P "C4'" "C3'"  SING N N 7  
64P "O4'" "C1'"  SING N N 8  
64P "C3'" "O3'"  SING N N 9  
64P "C3'" "C2'"  SING N N 10 
64P "C2'" "C1'"  SING N N 11 
64P "C1'" N1     SING N N 12 
64P N1    C2     SING N N 13 
64P N1    C6     SING N N 14 
64P C2    O2     DOUB N N 15 
64P C2    N3     SING N N 16 
64P N3    C4     SING N N 17 
64P C4    O4     DOUB N N 18 
64P C4    C5     SING N N 19 
64P C5    C5M    SING N N 20 
64P C5    C6     SING N N 21 
64P C5    N5     SING N N 22 
64P "C5'" "H5'"  SING N N 23 
64P "C5'" "H5'A" SING N N 24 
64P "C4'" "H4'"  SING N N 25 
64P "C3'" "H3'"  SING N N 26 
64P "O3'" "HO3'" SING N N 27 
64P "C2'" "H2'"  SING N N 28 
64P "C2'" "H2'A" SING N N 29 
64P "C1'" "H1'"  SING N N 30 
64P N3    HN3    SING N N 31 
64P C5M   H5M    SING N N 32 
64P C5M   H5MA   SING N N 33 
64P C5M   H5MB   SING N N 34 
64P C6    H6     SING N N 35 
64P C6    H6A    SING N N 36 
64P N5    HN5    SING N N 37 
64P N5    HN5A   SING N N 38 
64P P     OP3    SING N N 39 
64P OP3   H3P    SING N N 40 
64P OP1   H1P    SING N N 41 
# 
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 
64P SMILES           ACDLabs              10.04 O=C1N(CC(C(=O)N1)(N)C)C2OC(C(O)C2)COP(=O)(O)O                                                                                                                       
64P InChI            InChI                1.02b InChI=1/C10H18N3O8P/c1-10(11)4-13(9(16)12-8(10)15)7-2-5(14)6(21-7)3-20-22(17,18)19/h5-7,14H,2-4,11H2,1H3,(H,12,15,16)(H2,17,18,19)/t5-,6+,7+,10+/m0/s1/f/h12,17-18H 
64P InChIKey         InChI                1.02b ZCRHNITTYCCJRU-RWKVATBLDX                                                                                                                                           
64P SMILES_CANONICAL CACTVS               3.352 C[C@@]1(N)CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O                                                                                                      
64P SMILES           CACTVS               3.352 C[C]1(N)CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O                                                                                                            
64P SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 C[C@]1(CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)N                                                                                                         
64P SMILES           "OpenEye OEToolkits" 1.6.1 CC1(CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(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 
64P "SYSTEMATIC NAME" ACDLabs              10.04 
;5-aminothymidine 5'-(dihydrogen phosphate)
;
64P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(2R,3S,5R)-5-[(5R)-5-amino-5-methyl-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate" 
# 
