data_MG7
# 
_chem_comp.id                                    MG7 
_chem_comp.name                                  7-METHYLGUANOSINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H16 N5 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        298.275 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MG7 
_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        1EQA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
MG7 N9     N9     N 0 1 Y N N 16.446 12.002 22.801 -0.104 0.401  0.114  N9     MG7 1  
MG7 C8     C8     C 0 1 Y N N 15.694 13.058 23.227 -0.271 1.702  -0.263 C8     MG7 2  
MG7 N7     N7     N 1 1 Y N N 15.873 14.141 22.555 -1.539 1.963  -0.396 N7     MG7 3  
MG7 C5     C5     C 0 1 Y N N 16.822 13.796 21.612 -2.258 0.851  -0.108 C5     MG7 4  
MG7 C6     C6     C 0 1 N N N 17.406 14.586 20.603 -3.640 0.549  -0.091 C6     MG7 5  
MG7 O6     O6     O 0 1 N N N 17.177 15.761 20.351 -4.469 1.398  -0.370 O6     MG7 6  
MG7 N1     N1     N 0 1 N N N 18.323 13.877 19.863 -4.019 -0.703 0.247  N1     MG7 7  
MG7 C2     C2     C 0 1 N N N 18.659 12.549 20.047 -3.084 -1.645 0.558  C2     MG7 8  
MG7 N2     N2     N 0 1 N N N 19.566 12.028 19.220 -3.498 -2.909 0.897  N2     MG7 9  
MG7 N3     N3     N 0 1 N N N 18.098 11.799 21.006 -1.797 -1.378 0.541  N3     MG7 10 
MG7 C4     C4     C 0 1 Y N N 17.190 12.484 21.749 -1.347 -0.161 0.216  C4     MG7 11 
MG7 "O5'"  "O5'"  O 0 1 N N N 13.186 11.137 25.618 4.817  1.746  1.407  "O5'"  MG7 12 
MG7 "C5'"  "C5'"  C 0 1 N N N 13.555 9.767  25.388 4.572  1.041  0.188  "C5'"  MG7 13 
MG7 "C4'"  "C4'"  C 0 1 N N R 14.926 9.591  24.735 3.451  0.023  0.404  "C4'"  MG7 14 
MG7 "O4'"  "O4'"  O 0 1 N N N 14.995 10.324 23.512 2.201  0.699  0.666  "O4'"  MG7 15 
MG7 "C1'"  "C1'"  C 0 1 N N R 16.388 10.613 23.287 1.174  -0.271 0.365  "C1'"  MG7 16 
MG7 CN7    CN7    C 0 1 N N N 15.161 15.379 22.787 -2.100 3.258  -0.788 CN7    MG7 17 
MG7 "C2'"  "C2'"  C 0 1 N N R 17.150 10.395 24.599 1.665  -0.986 -0.913 "C2'"  MG7 18 
MG7 "O2'"  "O2'"  O 0 1 N N N 17.965 9.230  24.424 1.341  -2.377 -0.873 "O2'"  MG7 19 
MG7 "C3'"  "C3'"  C 0 1 N N S 16.027 10.177 25.596 3.199  -0.786 -0.888 "C3'"  MG7 20 
MG7 "O3'"  "O3'"  O 0 1 N N N 16.431 9.245  26.616 3.868  -2.047 -0.828 "O3'"  MG7 21 
MG7 H8     H8     H 0 1 N N N 14.980 13.037 24.068 0.529  2.409  -0.426 H8     MG7 22 
MG7 HN1    HN1    H 0 1 N N N 18.795 14.380 19.111 -4.961 -0.933 0.270  HN1    MG7 23 
MG7 HN21   1HN2   H 0 0 N N N 19.814 11.048 19.355 -2.844 -3.590 1.121  HN21   MG7 24 
MG7 HN22   2HN2   H 0 0 N N N 20.411 12.597 19.242 -4.444 -3.121 0.914  HN22   MG7 25 
MG7 "HO5'" "'HO5" H 0 0 N N N 12.334 11.246 26.023 5.528  2.376  1.227  "HO5'" MG7 26 
MG7 "H5'1" "1H5'" H 0 0 N N N 13.495 9.181  26.335 5.479  0.522  -0.120 "H5'1" MG7 27 
MG7 "H5'2" "2H5'" H 0 0 N N N 12.769 9.245  24.793 4.276  1.748  -0.587 "H5'2" MG7 28 
MG7 "H4'"  "H4'"  H 0 1 N N N 15.057 8.494  24.585 3.700  -0.646 1.228  "H4'"  MG7 29 
MG7 "H1'"  "H1'"  H 0 1 N N N 16.865 9.947  22.530 1.073  -0.984 1.183  "H1'"  MG7 30 
MG7 H71    1H7    H 0 1 N N N 15.316 16.317 22.204 -2.194 3.299  -1.873 H71    MG7 31 
MG7 H72    2H7    H 0 1 N N N 14.072 15.141 22.733 -3.084 3.380  -0.334 H72    MG7 32 
MG7 H73    3H7    H 0 1 N N N 15.304 15.638 23.862 -1.442 4.057  -0.450 H73    MG7 33 
MG7 "H2'"  "H2'"  H 0 1 N N N 17.826 11.219 24.924 1.234  -0.520 -1.800 "H2'"  MG7 34 
MG7 "HO2'" "'HO2" H 0 0 N N N 18.437 9.094  25.237 1.726  -2.777 -1.665 "HO2'" MG7 35 
MG7 "H3'"  "H3'"  H 0 1 N N N 15.720 11.104 26.134 3.526  -0.222 -1.761 "H3'"  MG7 36 
MG7 "HO3'" "'HO3" H 0 0 N N N 17.121 9.612  27.155 4.813  -1.858 -0.752 "HO3'" MG7 37 
# 
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 
MG7 N9    C8     SING Y N 1  
MG7 N9    C4     SING Y N 2  
MG7 N9    "C1'"  SING N N 3  
MG7 C8    N7     DOUB Y N 4  
MG7 C8    H8     SING N N 5  
MG7 N7    C5     SING Y N 6  
MG7 N7    CN7    SING N N 7  
MG7 C5    C6     SING N N 8  
MG7 C5    C4     DOUB Y N 9  
MG7 C6    O6     DOUB N N 10 
MG7 C6    N1     SING N N 11 
MG7 N1    C2     SING N N 12 
MG7 N1    HN1    SING N N 13 
MG7 C2    N2     SING N N 14 
MG7 C2    N3     DOUB N N 15 
MG7 N2    HN21   SING N N 16 
MG7 N2    HN22   SING N N 17 
MG7 N3    C4     SING N N 18 
MG7 "O5'" "C5'"  SING N N 19 
MG7 "O5'" "HO5'" SING N N 20 
MG7 "C5'" "C4'"  SING N N 21 
MG7 "C5'" "H5'1" SING N N 22 
MG7 "C5'" "H5'2" SING N N 23 
MG7 "C4'" "O4'"  SING N N 24 
MG7 "C4'" "C3'"  SING N N 25 
MG7 "C4'" "H4'"  SING N N 26 
MG7 "O4'" "C1'"  SING N N 27 
MG7 "C1'" "C2'"  SING N N 28 
MG7 "C1'" "H1'"  SING N N 29 
MG7 CN7   H71    SING N N 30 
MG7 CN7   H72    SING N N 31 
MG7 CN7   H73    SING N N 32 
MG7 "C2'" "O2'"  SING N N 33 
MG7 "C2'" "C3'"  SING N N 34 
MG7 "C2'" "H2'"  SING N N 35 
MG7 "O2'" "HO2'" SING N N 36 
MG7 "C3'" "O3'"  SING N N 37 
MG7 "C3'" "H3'"  SING N N 38 
MG7 "O3'" "HO3'" SING N N 39 
# 
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 
MG7 SMILES           ACDLabs              10.04 O=C1c2[n+](cn(c2N=C(N)N1)C3OC(C(O)C3O)CO)C                                                                                                                                       
MG7 InChI            InChI                1.02b InChI=1/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1/fC11H16N5O5/h14H,12H2/q+1 
MG7 InChIKey         InChI                1.02b OGHAROSJZRTIOK-QYPPVRIQDC                                                                                                                                                        
MG7 SMILES_CANONICAL CACTVS               3.341 C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O)c13                                                                                                                     
MG7 SMILES           CACTVS               3.341 C[n+]1cn([CH]2O[CH](CO)[CH](O)[CH]2O)c3N=C(N)NC(=O)c13                                                                                                                           
MG7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O                                                                                                                   
MG7 SMILES           "OpenEye OEToolkits" 1.5.0 C[n+]1cn(c2c1C(=O)NC(=N2)N)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 
MG7 "SYSTEMATIC NAME" ACDLabs              10.04 7-methylguanosine                                                                                  
MG7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-7-ium-6-one 
# 
