data_7MG
# 
_chem_comp.id                                    7MG 
_chem_comp.name                                  "7N-METHYL-8-HYDROGUANOSINE-5'-MONOPHOSPHATE" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C11 H18 N5 O8 P" 
_chem_comp.mon_nstd_parent_comp_id               G 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        379.263 
_chem_comp.one_letter_code                       G 
_chem_comp.three_letter_code                     7MG 
_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        1EVV 
_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 
7MG P      P    P 0 1 N N N 36.587 12.184 18.272 1.193  -0.508 -4.408 P      7MG 1  
7MG OP1    O1P  O 0 1 N N N 37.661 12.977 17.629 2.206  0.394  -3.819 OP1    7MG 2  
7MG OP2    O2P  O 0 1 N N N 35.271 12.818 18.544 1.921  -1.816 -5.002 OP2    7MG 3  
7MG OP3    O3P  O 0 1 N Y N 36.333 10.855 17.422 0.416  0.256  -5.593 OP3    7MG 4  
7MG "O5'"  O5*  O 0 1 N N N 37.138 11.618 19.651 0.140  -0.949 -3.273 "O5'"  7MG 5  
7MG "C5'"  C5*  C 0 1 N N N 36.399 10.624 20.347 -0.469 0.248  -2.788 "C5'"  7MG 6  
7MG "C4'"  C4*  C 0 1 N N R 36.537 10.814 21.841 -1.486 -0.100 -1.700 "C4'"  7MG 7  
7MG "O4'"  O4*  O 0 1 N N N 37.855 10.338 22.246 -0.829 -0.744 -0.586 "O4'"  7MG 8  
7MG "C3'"  C3*  C 0 1 N N S 36.443 12.252 22.341 -2.104 1.184  -1.105 "C3'"  7MG 9  
7MG "O3'"  O3*  O 0 1 N N N 35.831 12.273 23.635 -3.373 1.452  -1.703 "O3'"  7MG 10 
7MG "C2'"  C2*  C 0 1 N N R 37.914 12.655 22.414 -2.269 0.860  0.398  "C2'"  7MG 11 
7MG "O2'"  O2*  O 0 1 N N N 38.205 13.748 23.269 -3.646 0.922  0.775  "O2'"  7MG 12 
7MG "C1'"  C1*  C 0 1 N N R 38.539 11.367 22.933 -1.728 -0.580 0.531  "C1'"  7MG 13 
7MG N9     N9   N 0 1 N N N 39.959 11.237 22.632 -1.004 -0.738 1.795  N9     7MG 14 
7MG C8     C8   C 0 1 N N N 40.803 12.187 21.936 -1.316 -1.703 2.856  C8     7MG 15 
7MG N7     N7   N 0 1 N N N 42.120 11.651 21.920 -0.315 -1.473 3.906  N7     7MG 16 
7MG C5     C5   C 0 1 N N N 42.063 10.423 22.555 0.513  -0.424 3.454  C5     7MG 17 
7MG C6     C6   C 0 1 N N N 43.077 9.508  22.814 1.621  0.199  4.046  C6     7MG 18 
7MG O6     O6   O 0 1 N N N 44.249 9.616  22.533 2.014  -0.148 5.150  O6     7MG 19 
7MG N1     N1   N 0 1 N N N 42.612 8.379  23.464 2.245  1.189  3.376  N1     7MG 20 
7MG C2     C2   C 0 1 N N N 41.302 8.172  23.839 1.798  1.567  2.147  C2     7MG 21 
7MG N2     N2   N 0 1 N N N 41.035 6.995  24.455 2.445  2.576  1.479  N2     7MG 22 
7MG N3     N3   N 0 1 N N N 40.328 9.043  23.624 0.757  0.991  1.588  N3     7MG 23 
7MG C4     C4   C 0 1 N N N 40.763 10.136 22.980 0.096  -0.003 2.202  C4     7MG 24 
7MG CM7    CM7  C 0 1 N N N 43.227 12.430 21.283 -0.203 -2.190 5.179  CM7    7MG 25 
7MG HOP2   2HOP H 0 0 N N N 34.582 12.309 18.956 2.541  -1.509 -5.677 HOP2   7MG 26 
7MG HOP3   3HOP H 0 0 N N N 35.644 10.346 17.834 -0.232 -0.365 -5.949 HOP3   7MG 27 
7MG "H5'"  1H5* H 0 1 N N N 35.330 10.601 20.028 -0.975 0.756  -3.609 "H5'"  7MG 28 
7MG "H5''" 2H5* H 0 0 N N N 36.687 9.594  20.030 0.296  0.904  -2.373 "H5''" 7MG 29 
7MG "H4'"  H4*  H 0 1 N N N 35.678 10.252 22.278 -2.267 -0.745 -2.104 "H4'"  7MG 30 
7MG "H3'"  H3*  H 0 1 N N N 35.831 12.931 21.702 -1.431 2.030  -1.243 "H3'"  7MG 31 
7MG "HO3'" *HO3 H 0 0 N Y N 35.772 13.168 23.946 -3.709 2.262  -1.294 "HO3'" 7MG 32 
7MG "H2'"  H2*  H 0 1 N N N 38.294 13.025 21.433 -1.677 1.546  1.004  "H2'"  7MG 33 
7MG "HO2'" *HO2 H 0 0 N N N 39.120 13.998 23.314 -3.940 1.828  0.612  "HO2'" 7MG 34 
7MG "H1'"  H1*  H 0 1 N N N 38.452 11.336 24.044 -2.545 -1.299 0.470  "H1'"  7MG 35 
7MG H81    1H8  H 0 1 N N N 40.424 12.443 20.919 -1.235 -2.721 2.474  H81    7MG 36 
7MG H82    2H8  H 0 1 N N N 40.755 13.212 22.370 -2.318 -1.525 3.245  H82    7MG 37 
7MG HN1    HN1  H 0 1 N N N 43.285 7.644  23.683 3.013  1.632  3.769  HN1    7MG 38 
7MG HN21   1HN2 H 0 0 N N N 40.065 6.841  24.732 2.135  2.854  0.603  HN21   7MG 39 
7MG HN22   2HN2 H 0 0 N N N 41.647 6.881  25.263 3.212  3.011  1.883  HN22   7MG 40 
7MG HM71   1HM7 H 0 0 N N N 44.259 12.009 21.270 0.638  -1.793 5.746  HM71   7MG 41 
7MG HM72   2HM7 H 0 0 N N N 42.931 12.676 20.236 -1.121 -2.059 5.752  HM72   7MG 42 
7MG HM73   3HM7 H 0 0 N N N 43.261 13.443 21.747 -0.043 -3.251 4.986  HM73   7MG 43 
# 
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 
7MG P     OP1    DOUB N N 1  
7MG P     OP2    SING N N 2  
7MG P     OP3    SING N N 3  
7MG P     "O5'"  SING N N 4  
7MG OP2   HOP2   SING N N 5  
7MG OP3   HOP3   SING N N 6  
7MG "O5'" "C5'"  SING N N 7  
7MG "C5'" "C4'"  SING N N 8  
7MG "C5'" "H5'"  SING N N 9  
7MG "C5'" "H5''" SING N N 10 
7MG "C4'" "O4'"  SING N N 11 
7MG "C4'" "C3'"  SING N N 12 
7MG "C4'" "H4'"  SING N N 13 
7MG "O4'" "C1'"  SING N N 14 
7MG "C3'" "O3'"  SING N N 15 
7MG "C3'" "C2'"  SING N N 16 
7MG "C3'" "H3'"  SING N N 17 
7MG "O3'" "HO3'" SING N N 18 
7MG "C2'" "O2'"  SING N N 19 
7MG "C2'" "C1'"  SING N N 20 
7MG "C2'" "H2'"  SING N N 21 
7MG "O2'" "HO2'" SING N N 22 
7MG "C1'" N9     SING N N 23 
7MG "C1'" "H1'"  SING N N 24 
7MG N9    C8     SING N N 25 
7MG N9    C4     SING N N 26 
7MG C8    N7     SING N N 27 
7MG C8    H81    SING N N 28 
7MG C8    H82    SING N N 29 
7MG N7    C5     SING N N 30 
7MG N7    CM7    SING N N 31 
7MG C5    C6     SING N N 32 
7MG C5    C4     DOUB N N 33 
7MG C6    O6     DOUB N N 34 
7MG C6    N1     SING N N 35 
7MG N1    C2     SING N N 36 
7MG N1    HN1    SING N N 37 
7MG C2    N2     SING N N 38 
7MG C2    N3     DOUB N N 39 
7MG N2    HN21   SING N N 40 
7MG N2    HN22   SING N N 41 
7MG N3    C4     SING N N 42 
7MG CM7   HM71   SING N N 43 
7MG CM7   HM72   SING N N 44 
7MG CM7   HM73   SING N N 45 
# 
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 
7MG SMILES           ACDLabs              10.04 "O=C1C=2N(CN(C=2N=C(N)N1)C3OC(C(O)C3O)COP(=O)(O)O)C"                                                                                                                                            
7MG InChI            InChI                1.02b "InChI=1/C11H18N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/s1/f/h14,20-21H,12H2" 
7MG InChIKey         InChI                1.02b ZMWJGXGSWZFZPJ-DSRCOIFBDM                                                                                                                                                                       
7MG SMILES_CANONICAL CACTVS               3.341 "CN1CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C3=C1C(=O)NC(=N3)N"                                                                                                                         
7MG SMILES           CACTVS               3.341 "CN1CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C3=C1C(=O)NC(=N3)N"                                                                                                                               
7MG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O"                                                                                                                         
7MG SMILES           "OpenEye OEToolkits" 1.5.0 "CN1CN(C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(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 
7MG "SYSTEMATIC NAME" ACDLabs              10.04 
;7-methylguanosine 5'-(dihydrogen phosphate)
;
7MG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate" 
# 
