data_26A
# 
_chem_comp.id                                    26A 
_chem_comp.name                                  6N-DIMETHYLADENOSINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H17 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               A 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-07-28 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        295.294 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     26A 
_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        2A9Y 
_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 
26A C10    C10  C 0 1 N N N -5.760  -40.976 -107.913 5.731  0.001  -0.322 C10    26A 1  
26A N6     N6   N 0 1 N N N -7.020  -40.772 -107.230 4.496  -0.738 -0.615 N6     26A 2  
26A C9     C9   C 0 1 N N N -7.858  -39.562 -107.535 4.544  -1.973 0.180  C9     26A 3  
26A C6     C6   C 0 1 Y N N -7.595  -41.780 -106.502 3.451  0.018  -0.113 C6     26A 4  
26A C5     C5   C 0 1 Y N N -8.888  -41.693 -105.808 2.122  -0.419 -0.240 C5     26A 5  
26A C4     C4   C 0 1 Y N N -9.340  -42.898 -105.197 1.104  0.389  0.295  C4     26A 6  
26A N3     N3   N 0 1 Y N N -8.677  -44.091 -105.265 1.432  1.533  0.887  N3     26A 7  
26A C2     C2   C 0 1 Y N N -7.504  -44.070 -105.915 2.691  1.905  0.977  C2     26A 8  
26A N1     N1   N 0 1 Y N N -6.933  -42.977 -106.476 3.682  1.177  0.495  N1     26A 9  
26A N7     N7   N 0 1 Y N N -9.788  -40.695 -105.516 1.524  -1.511 -0.774 N7     26A 10 
26A C8     C8   C 0 1 Y N N -10.815 -41.260 -104.794 0.236  -1.423 -0.613 C8     26A 11 
26A N9     N9   N 0 1 Y N N -10.479 -42.603 -104.535 -0.073 -0.268 0.041  N9     26A 12 
26A "C1'"  C1*  C 0 1 N N R -11.287 -43.589 -103.784 -1.417 0.188  0.407  "C1'"  26A 13 
26A "O4'"  O4*  O 0 1 N N N -12.461 -43.746 -104.573 -2.330 -0.930 0.461  "O4'"  26A 14 
26A "C4'"  C4*  C 0 1 N N R -13.388 -44.529 -103.730 -3.647 -0.352 0.329  "C4'"  26A 15 
26A "C5'"  C5*  C 0 1 N N N -14.798 -44.466 -104.234 -4.649 -1.411 -0.135 "C5'"  26A 16 
26A "O5'"  O5*  O 0 1 N N N -14.867 -45.010 -105.579 -4.811 -2.394 0.890  "O5'"  26A 17 
26A "C2'"  C2*  C 0 1 N N R -11.829 -43.164 -102.417 -1.987 1.114  -0.689 "C2'"  26A 18 
26A "O2'"  O2*  O 0 1 N N N -10.837 -43.331 -101.459 -1.819 2.487  -0.331 "O2'"  26A 19 
26A "C3'"  C3*  C 0 1 N N S -13.170 -43.951 -102.349 -3.489 0.749  -0.743 "C3'"  26A 20 
26A "O3'"  O3*  O 0 1 N N N -12.997 -45.041 -101.445 -4.294 1.884  -0.418 "O3'"  26A 21 
26A H101   1H10 H 0 0 N N N -5.305  -41.917 -107.570 5.742  0.930  -0.892 H101   26A 22 
26A H102   2H10 H 0 0 N N N -5.083  -40.138 -107.690 5.775  0.227  0.743  H102   26A 23 
26A H103   3H10 H 0 0 N N N -5.935  -41.028 -108.998 6.592  -0.606 -0.600 H103   26A 24 
26A H91    1H9  H 0 1 N N N -8.808  -39.879 -107.990 4.714  -1.723 1.228  H91    26A 25 
26A H92    2H9  H 0 1 N N N -7.317  -38.908 -108.235 3.597  -2.505 0.082  H92    26A 26 
26A H93    3H9  H 0 1 N N N -8.063  -39.013 -106.604 5.355  -2.605 -0.179 H93    26A 27 
26A H2     H2   H 0 1 N N N -6.969  -45.004 -105.998 2.923  2.840  1.465  H2     26A 28 
26A H8     H8   H 0 1 N N N -11.720 -40.761 -104.481 -0.482 -2.157 -0.947 H8     26A 29 
26A "H1'"  H1*  H 0 1 N N N -10.630 -44.454 -103.609 -1.393 0.705  1.366  "H1'"  26A 30 
26A "H4'"  H4*  H 0 1 N N N -13.196 -45.612 -103.737 -3.967 0.083  1.276  "H4'"  26A 31 
26A "H5'1" 1H5* H 0 0 N N N -15.131 -43.418 -104.250 -5.609 -0.938 -0.339 "H5'1" 26A 32 
26A "H5'2" 2H5* H 0 0 N N N -15.449 -45.054 -103.570 -4.279 -1.889 -1.042 "H5'2" 26A 33 
26A "H5'"  H5*  H 0 1 N N N -14.882 -44.299 -106.208 -5.449 -3.041 0.558  "H5'"  26A 34 
26A "H2'"  H2*  H 0 1 N N N -12.071 -42.107 -102.230 -1.510 0.909  -1.647 "H2'"  26A 35 
26A "HO'2" 2HO* H 0 0 N N N -9.988  -43.369 -101.884 -2.247 3.011  -1.022 "HO'2" 26A 36 
26A "H3'"  H3*  H 0 1 N N N -14.006 -43.313 -102.027 -3.755 0.363  -1.728 "H3'"  26A 37 
26A "HO'3" 3HO* H 0 0 N N N -12.959 -45.855 -101.933 -5.212 1.582  -0.407 "HO'3" 26A 38 
# 
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 
26A C10   N6     SING N N 1  
26A C10   H101   SING N N 2  
26A C10   H102   SING N N 3  
26A C10   H103   SING N N 4  
26A N6    C9     SING N N 5  
26A N6    C6     SING N N 6  
26A C9    H91    SING N N 7  
26A C9    H92    SING N N 8  
26A C9    H93    SING N N 9  
26A C6    C5     DOUB Y N 10 
26A C6    N1     SING Y N 11 
26A C5    C4     SING Y N 12 
26A C5    N7     SING Y N 13 
26A C4    N3     DOUB Y N 14 
26A C4    N9     SING Y N 15 
26A N3    C2     SING Y N 16 
26A C2    N1     DOUB Y N 17 
26A C2    H2     SING N N 18 
26A N7    C8     DOUB Y N 19 
26A C8    N9     SING Y N 20 
26A C8    H8     SING N N 21 
26A N9    "C1'"  SING N N 22 
26A "C1'" "O4'"  SING N N 23 
26A "C1'" "C2'"  SING N N 24 
26A "C1'" "H1'"  SING N N 25 
26A "O4'" "C4'"  SING N N 26 
26A "C4'" "C5'"  SING N N 27 
26A "C4'" "C3'"  SING N N 28 
26A "C4'" "H4'"  SING N N 29 
26A "C5'" "O5'"  SING N N 30 
26A "C5'" "H5'1" SING N N 31 
26A "C5'" "H5'2" SING N N 32 
26A "O5'" "H5'"  SING N N 33 
26A "C2'" "O2'"  SING N N 34 
26A "C2'" "C3'"  SING N N 35 
26A "C2'" "H2'"  SING N N 36 
26A "O2'" "HO'2" SING N N 37 
26A "C3'" "O3'"  SING N N 38 
26A "C3'" "H3'"  SING N N 39 
26A "O3'" "HO'3" SING N N 40 
# 
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 
26A SMILES           ACDLabs              10.04 n2c1c(ncnc1N(C)C)n(c2)C3OC(C(O)C3O)CO                                                                                              
26A InChI            InChI                1.02b InChI=1/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1 
26A InChIKey         InChI                1.02b WVGPGNPCZPYCLK-WOUKDFQIBV                                                                                                          
26A SMILES_CANONICAL CACTVS               3.341 CN(C)c1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O                                                                              
26A SMILES           CACTVS               3.341 CN(C)c1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O                                                                                    
26A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O                                                                          
26A SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)c1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)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 
26A "SYSTEMATIC NAME" ACDLabs              10.04 N,N-dimethyladenosine                                                         
26A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5R)-2-(6-dimethylaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol 
# 
