data_A34
# 
_chem_comp.id                                    A34 
_chem_comp.name                                  
;N6-METHYL DEOXYADENOSINE 5'-MONOPHOSPHATE
;
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C11 H16 N5 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               DA 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1995-01-15 
_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                        345.248 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     A34 
_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        ? 
_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 
A34 P      P    P 0 1 N N N 21.729 9.366  9.339  -4.953 -1.016 0.141  P      A34 1  
A34 O1P    O1P  O 0 1 N N N 20.578 8.470  9.437  -4.498 -1.888 -0.965 O1P    A34 2  
A34 O2P    O2P  O 0 1 N N N 22.881 9.684  10.223 -5.645 -1.915 1.283  O2P    A34 3  
A34 O3P    O3P  O 0 1 N Y N 20.728 10.637 9.240  -6.018 0.052  -0.421 O3P    A34 4  
A34 "O5'"  O5*  O 0 1 N N N 22.297 9.423  7.864  -3.689 -0.237 0.764  "O5'"  A34 5  
A34 N9     N9   N 0 1 Y N N 22.847 13.730 6.979  1.552  0.191  0.141  N9     A34 6  
A34 C4     C4   C 0 1 Y N N 22.680 15.060 6.685  2.883  0.381  0.415  C4     A34 7  
A34 N3     N3   N 0 1 Y N N 22.597 15.609 5.505  3.583  1.290  1.085  N3     A34 8  
A34 C2     C2   C 0 1 Y N N 22.430 16.939 5.505  4.893  1.198  1.173  C2     A34 9  
A34 N1     N1   N 0 1 Y N N 22.463 17.748 6.586  5.573  0.216  0.611  N1     A34 10 
A34 C6     C6   C 0 1 Y N N 22.647 17.141 7.864  4.960  -0.740 -0.080 C6     A34 11 
A34 C11    C11  C 0 1 N N N 22.714 17.141 10.125 7.140  -1.806 -0.527 C11    A34 12 
A34 N6     N6   N 0 1 N N N 22.564 17.980 8.945  5.682  -1.765 -0.665 N6     A34 13 
A34 C5     C5   C 0 1 Y N N 22.714 15.754 7.864  3.562  -0.681 -0.207 C5     A34 14 
A34 N7     N7   N 0 1 Y N N 22.831 14.858 8.945  2.627  -1.455 -0.809 N7     A34 15 
A34 C8     C8   C 0 1 Y N N 22.914 13.673 8.356  1.447  -0.943 -0.609 C8     A34 16 
A34 "C2'"  C2*  C 0 1 N N N 24.116 11.765 6.488  0.264  2.211  -0.420 "C2'"  A34 17 
A34 "C5'"  C5*  C 0 1 N N N 21.412 9.568  6.685  -3.050 0.446  -0.317 "C5'"  A34 18 
A34 "C4'"  C4*  C 0 1 N N R 22.246 10.435 5.800  -1.834 1.210  0.210  "C4'"  A34 19 
A34 "O4'"  O4*  O 0 1 N N N 21.829 11.736 6.095  -0.779 0.298  0.588  "O4'"  A34 20 
A34 "C1'"  C1*  C 0 1 N N R 22.947 12.632 6.095  0.447  1.049  0.575  "C1'"  A34 21 
A34 "C3'"  C3*  C 0 1 N N S 23.715 10.377 5.996  -1.194 2.061  -0.916 "C3'"  A34 22 
A34 "O3'"  O3*  O 0 1 N N N 24.499 9.944  4.915  -1.832 3.336  -1.019 "O3'"  A34 23 
A34 H2P    H2P  H 0 1 N N N 23.629 10.266 10.159 -6.395 -2.363 0.869  H2P    A34 24 
A34 H3P    H3P  H 0 1 N N N 21.476 11.219 9.176  -6.288 0.599  0.329  H3P    A34 25 
A34 H2     H2   H 0 1 N N N 22.248 17.419 4.529  5.431  1.953  1.726  H2     A34 26 
A34 H111   1H11 H 0 0 N N N 22.646 17.823 11.004 7.403  -1.868 0.529  H111   A34 27 
A34 H112   2H11 H 0 0 N N N 23.642 16.523 10.114 7.530  -2.679 -1.051 H112   A34 28 
A34 H113   3H11 H 0 0 N N N 21.987 16.296 10.163 7.571  -0.902 -0.956 H113   A34 29 
A34 H6     H6   H 0 1 N N N 22.425 18.990 8.926  5.222  -2.456 -1.167 H6     A34 30 
A34 H8     H8   H 0 1 N N N 23.026 12.729 8.915  0.521  -1.356 -0.982 H8     A34 31 
A34 "H2'1" 1H2* H 0 0 N N N 25.102 12.121 6.109  0.399  3.169  0.083  "H2'1" A34 32 
A34 "H2'2" 2H2* H 0 0 N N N 24.382 11.812 7.570  0.962  2.115  -1.252 "H2'2" A34 33 
A34 "H5'1" 1H5* H 0 0 N N N 20.388 9.951  6.901  -3.752 1.146  -0.770 "H5'1" A34 34 
A34 "H5'2" 2H5* H 0 0 N N N 21.065 8.612  6.228  -2.728 -0.279 -1.064 "H5'2" A34 35 
A34 "H4'"  H4*  H 0 1 N N N 22.009 10.207 4.735  -2.115 1.840  1.054  "H4'"  A34 36 
A34 "H1'"  H1*  H 0 1 N N N 23.108 13.012 5.059  0.652  1.442  1.570  "H1'"  A34 37 
A34 "H3'"  H3*  H 0 1 N N N 23.902 9.669  6.836  -1.229 1.533  -1.869 "H3'"  A34 38 
A34 HA     HA   H 0 1 N N N 25.440 9.907  5.041  -1.331 3.847  -1.669 HA     A34 39 
# 
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 
A34 P     O1P    DOUB N N 1  
A34 P     O2P    SING N N 2  
A34 P     O3P    SING N N 3  
A34 P     "O5'"  SING N N 4  
A34 O2P   H2P    SING N N 5  
A34 O3P   H3P    SING N N 6  
A34 "O5'" "C5'"  SING N N 7  
A34 N9    C4     SING Y N 8  
A34 N9    C8     SING Y N 9  
A34 N9    "C1'"  SING N N 10 
A34 C4    N3     DOUB Y N 11 
A34 C4    C5     SING Y N 12 
A34 N3    C2     SING Y N 13 
A34 C2    N1     DOUB Y N 14 
A34 C2    H2     SING N N 15 
A34 N1    C6     SING Y N 16 
A34 C6    N6     SING N N 17 
A34 C6    C5     DOUB Y N 18 
A34 C11   N6     SING N N 19 
A34 C11   H111   SING N N 20 
A34 C11   H112   SING N N 21 
A34 C11   H113   SING N N 22 
A34 N6    H6     SING N N 23 
A34 C5    N7     SING Y N 24 
A34 N7    C8     DOUB Y N 25 
A34 C8    H8     SING N N 26 
A34 "C2'" "C1'"  SING N N 27 
A34 "C2'" "C3'"  SING N N 28 
A34 "C2'" "H2'1" SING N N 29 
A34 "C2'" "H2'2" SING N N 30 
A34 "C5'" "C4'"  SING N N 31 
A34 "C5'" "H5'1" SING N N 32 
A34 "C5'" "H5'2" SING N N 33 
A34 "C4'" "O4'"  SING N N 34 
A34 "C4'" "C3'"  SING N N 35 
A34 "C4'" "H4'"  SING N N 36 
A34 "O4'" "C1'"  SING N N 37 
A34 "C1'" "H1'"  SING N N 38 
A34 "C3'" "O3'"  SING N N 39 
A34 "C3'" "H3'"  SING N N 40 
A34 "O3'" HA     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 
A34 SMILES           ACDLabs              10.04 "O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)NC)CC3O"                                                                                                                            
A34 InChI            InChI                1.02b "InChI=1/C11H16N5O6P/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(17)7(22-8)3-21-23(18,19)20/h4-8,17H,2-3H2,1H3,(H,12,13,14)(H2,18,19,20)/t6-,7+,8+/m0/s1/f/h12,18-19H" 
A34 InChIKey         InChI                1.02b MGKYNCZAQIZDCV-KRXJAMNADT                                                                                                                                           
A34 SMILES_CANONICAL CACTVS               3.341 "CNc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3"                                                                                                           
A34 SMILES           CACTVS               3.341 "CNc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3"                                                                                                               
A34 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNc1c2c(ncn1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O"                                                                                                           
A34 SMILES           "OpenEye OEToolkits" 1.5.0 "CNc1c2c(ncn1)n(cn2)C3CC(C(O3)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 
A34 "SYSTEMATIC NAME" ACDLabs              10.04 
;2'-deoxy-N-methyladenosine 5'-(dihydrogen phosphate)
;
A34 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-3-hydroxy-5-(6-methylaminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate" 
# 
