data_6MT
# 
_chem_comp.id                                    6MT 
_chem_comp.name                                  "TRANS-N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C11 H16 N5 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               A 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-03-19 
_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                     6MT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_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 
6MT OP3    O3P  O 0 1 N Y N ?      ?      ?      0.339  -0.227 -4.868 OP3    6MT 1  
6MT P      P    P 0 1 N N N 3.186  -2.200 3.687  1.592  -1.245 -4.964 P      6MT 2  
6MT OP1    O1P  O 0 1 N N N 4.617  -2.186 4.081  2.575  -0.951 -6.059 OP1    6MT 3  
6MT OP2    O2P  O 0 1 N N N 2.769  -1.558 2.413  0.886  -2.697 -5.051 OP2    6MT 4  
6MT "O5'"  O5*  O 0 1 N N N 2.693  -3.716 3.663  2.211  -1.232 -3.468 "O5'"  6MT 5  
6MT "C5'"  C5*  C 0 1 N N N 1.318  -4.029 3.872  1.348  -1.500 -2.377 "C5'"  6MT 6  
6MT "C4'"  C4*  C 0 1 N N R 1.112  -5.524 3.941  2.156  -1.432 -1.088 "C4'"  6MT 7  
6MT "O4'"  O4*  O 0 1 N N N -0.268 -5.777 4.296  2.678  -0.093 -0.958 "O4'"  6MT 8  
6MT "C3'"  C3*  C 0 1 N N S 1.362  -6.292 2.643  1.309  -1.697 0.152  "C3'"  6MT 9  
6MT "O3'"  O3*  O 0 1 N N N 1.977  -7.554 2.934  2.127  -2.250 1.180  "O3'"  6MT 10 
6MT "C2'"  C2*  C 0 1 N N N -0.023 -6.492 2.050  0.878  -0.312 0.578  "C2'"  6MT 11 
6MT "C1'"  C1*  C 0 1 N N R -1.006 -6.252 3.182  2.101  0.516  0.211  "C1'"  6MT 12 
6MT N9     N9   N 0 1 Y N N -2.037 -5.264 2.865  1.818  1.923  -0.049 N9     6MT 13 
6MT C8     C8   C 0 1 Y N N -1.862 -3.942 2.639  1.432  2.463  -1.249 C8     6MT 14 
6MT N7     N7   N 0 1 Y N N -2.967 -3.279 2.395  1.250  3.765  -1.175 N7     6MT 15 
6MT C5     C5   C 0 1 Y N N -3.945 -4.262 2.446  1.530  4.086  0.130  C5     6MT 16 
6MT C6     C6   C 0 1 Y N N -5.341 -4.234 2.268  1.519  5.292  0.822  C6     6MT 17 
6MT N1     N1   N 0 1 Y N N -6.016 -5.391 2.381  1.849  5.300  2.136  N1     6MT 18 
6MT C2     C2   C 0 1 Y N N -5.335 -6.511 2.646  2.176  4.115  2.707  C2     6MT 19 
6MT N3     N3   N 0 1 Y N N -4.029 -6.665 2.852  2.223  2.888  2.144  N3     6MT 20 
6MT C4     C4   C 0 1 Y N N -3.376 -5.493 2.733  1.886  2.954  0.847  C4     6MT 21 
6MT N6     N6   N 0 1 N N N -6.013 -3.102 1.990  1.171  6.489  0.173  N6     6MT 22 
6MT C1     C1   C 0 1 N N N -5.375 -1.811 1.847  1.142  7.758  0.838  C1     6MT 23 
6MT HOP3   3HOP H 0 0 N N N -0.916 -0.009 -0.252 -0.163 -0.014 -5.684 HOP3   6MT 24 
6MT HOP2   2HOP H 0 0 N N N 1.829  -1.421 2.420  0.508  -2.990 -5.907 HOP2   6MT 25 
6MT "H5'"  1H5* H 0 1 N N N 0.733  -3.631 3.030  0.551  -0.756 -2.359 "H5'"  6MT 26 
6MT "H5''" 2H5* H 0 0 N N N 0.987  -3.577 4.819  0.917  -2.495 -2.497 "H5''" 6MT 27 
6MT "H4'"  H4*  H 0 1 N N N 1.851  -5.877 4.675  3.008  -2.117 -1.157 "H4'"  6MT 28 
6MT "H3'"  H3*  H 0 1 N N N 2.035  -5.761 1.953  0.475  -2.383 -0.018 "H3'"  6MT 29 
6MT "HO3'" H3T  H 0 0 N Y N 2.918  -7.441 2.998  2.928  -1.706 1.218  "HO3'" 6MT 30 
6MT "H2'"  1H2* H 0 1 N N N -0.136 -7.502 1.630  0.008  0.008  -0.009 "H2'"  6MT 31 
6MT "H2''" 2H2* H 0 0 N N N -0.198 -5.782 1.228  0.635  -0.225 1.641  "H2''" 6MT 32 
6MT "H1'"  H1*  H 0 1 N N N -1.523 -7.203 3.379  2.853  0.503  1.007  "H1'"  6MT 33 
6MT H8     H8   H 0 1 N N N -0.891 -3.470 2.658  1.301  1.859  -2.137 H8     6MT 34 
6MT H2     H2   H 0 1 N N N -5.925 -7.414 2.700  2.435  4.159  3.759  H2     6MT 35 
6MT H61    1H6  H 0 1 N N N -7.005 -3.156 1.876  0.935  6.431  -0.801 H61    6MT 36 
6MT H11    1H1  H 0 1 N N N -4.788 -1.793 0.917  0.355  8.387  0.412  H11    6MT 37 
6MT H12    2H1  H 0 1 N N N -4.709 -1.634 2.705  2.102  8.268  0.721  H12    6MT 38 
6MT H13    3H1  H 0 1 N N N -6.143 -1.024 1.811  0.944  7.622  1.904  H13    6MT 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 
6MT OP3   P      SING N N 1  
6MT OP3   HOP3   SING N N 2  
6MT P     OP1    DOUB N N 3  
6MT P     OP2    SING N N 4  
6MT P     "O5'"  SING N N 5  
6MT OP2   HOP2   SING N N 6  
6MT "O5'" "C5'"  SING N N 7  
6MT "C5'" "C4'"  SING N N 8  
6MT "C5'" "H5'"  SING N N 9  
6MT "C5'" "H5''" SING N N 10 
6MT "C4'" "O4'"  SING N N 11 
6MT "C4'" "C3'"  SING N N 12 
6MT "C4'" "H4'"  SING N N 13 
6MT "O4'" "C1'"  SING N N 14 
6MT "C3'" "O3'"  SING N N 15 
6MT "C3'" "C2'"  SING N N 16 
6MT "C3'" "H3'"  SING N N 17 
6MT "O3'" "HO3'" SING N N 18 
6MT "C2'" "C1'"  SING N N 19 
6MT "C2'" "H2'"  SING N N 20 
6MT "C2'" "H2''" SING N N 21 
6MT "C1'" N9     SING N N 22 
6MT "C1'" "H1'"  SING N N 23 
6MT N9    C8     SING Y N 24 
6MT N9    C4     SING Y N 25 
6MT C8    N7     DOUB Y N 26 
6MT C8    H8     SING N N 27 
6MT N7    C5     SING Y N 28 
6MT C5    C6     SING Y N 29 
6MT C5    C4     DOUB Y N 30 
6MT C6    N1     DOUB Y N 31 
6MT C6    N6     SING N N 32 
6MT N1    C2     SING Y N 33 
6MT C2    N3     DOUB Y N 34 
6MT C2    H2     SING N N 35 
6MT N3    C4     SING Y N 36 
6MT N6    C1     SING N N 37 
6MT N6    H61    SING N N 38 
6MT C1    H11    SING N N 39 
6MT C1    H12    SING N N 40 
6MT C1    H13    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 
6MT SMILES           ACDLabs              10.04 "O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)NC)CC3O"                                                                                                                            
6MT 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" 
6MT InChIKey         InChI                1.02b MGKYNCZAQIZDCV-KRXJAMNADT                                                                                                                                           
6MT SMILES_CANONICAL CACTVS               3.341 "CNc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3"                                                                                                           
6MT SMILES           CACTVS               3.341 "CNc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3"                                                                                                               
6MT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNc1c2c(ncn1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O"                                                                                                           
6MT 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 
6MT "SYSTEMATIC NAME" ACDLabs              10.04 
;2'-deoxy-N-methyladenosine 5'-(dihydrogen phosphate)
;
6MT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-3-hydroxy-5-(6-methylaminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate" 
# 
