data_G7M
# 
_chem_comp.id                                    G7M 
_chem_comp.name                                  "N7-METHYL-GUANOSINE-5'-MONOPHOSPHATE" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C11 H17 N5 O8 P" 
_chem_comp.mon_nstd_parent_comp_id               G 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_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                        378.255 
_chem_comp.one_letter_code                       G 
_chem_comp.three_letter_code                     G7M 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        1C0A 
_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 
G7M OP3    O3P  O 0 1 N Y N 58.840 15.529 32.630 6.031  -0.281 -0.172 OP3    G7M 1  
G7M P      P    P 0 1 N N N 58.605 14.167 31.972 5.161  0.795  0.352  P      G7M 2  
G7M OP1    O1P  O 0 1 N N N 59.761 13.278 32.240 4.884  1.875  -0.811 OP1    G7M 3  
G7M OP2    O2P  O 0 1 N N N 57.252 13.620 32.219 5.889  1.518  1.593  OP2    G7M 4  
G7M "O5'"  O5*  O 0 1 N N N 58.749 14.495 30.412 3.763  0.165  0.842  "O5'"  G7M 5  
G7M "C5'"  C5*  C 0 1 N N N 57.875 15.487 29.832 3.225  -0.559 -0.266 "C5'"  G7M 6  
G7M "C4'"  C4*  C 0 1 N N R 58.051 15.472 28.316 1.888  -1.187 0.135  "C4'"  G7M 7  
G7M "O4'"  O4*  O 0 1 N N N 59.467 15.655 28.040 0.904  -0.159 0.383  "O4'"  G7M 8  
G7M "C3'"  C3*  C 0 1 N N S 57.684 14.171 27.626 1.308  -2.015 -1.033 "C3'"  G7M 9  
G7M "O3'"  O3*  O 0 1 N N N 56.290 14.094 27.356 1.603  -3.402 -0.858 "O3'"  G7M 10 
G7M "C2'"  C2*  C 0 1 N N R 58.566 14.207 26.388 -0.217 -1.769 -0.947 "C2'"  G7M 11 
G7M "O2'"  O2*  O 0 1 N N N 57.948 14.924 25.335 -0.910 -2.998 -0.720 "O2'"  G7M 12 
G7M "C1'"  C1*  C 0 1 N N R 59.849 14.853 26.927 -0.374 -0.819 0.260  "C1'"  G7M 13 
G7M N9     N9   N 0 1 Y N N 60.883 13.915 27.418 -1.432 0.162  0.003  N9     G7M 14 
G7M C8     C8   C 0 1 Y N N 60.882 13.144 28.565 -1.264 1.412  -0.519 C8     G7M 15 
G7M N7     N7   N 1 1 Y N N 61.966 12.425 28.723 -2.415 2.010  -0.611 N7     G7M 16 
G7M CN7    CN7  C 0 1 N N N 62.360 11.623 29.906 -2.628 3.365  -1.125 CN7    G7M 17 
G7M C5     C5   C 0 1 Y N N 62.734 12.737 27.608 -3.387 1.185  -0.150 C5     G7M 18 
G7M C6     C6   C 0 1 N N N 64.023 12.271 27.229 -4.791 1.294  -0.019 C6     G7M 19 
G7M O6     O6   O 0 1 N N N 64.764 11.483 27.814 -5.373 2.313  -0.352 O6     G7M 20 
G7M N1     N1   N 0 1 N N N 64.426 12.838 26.014 -5.472 0.243  0.490  N1     G7M 21 
G7M C2     C2   C 0 1 N N N 63.676 13.737 25.267 -4.812 -0.891 0.859  C2     G7M 22 
G7M N2     N2   N 0 1 N N N 64.247 14.147 24.139 -5.529 -1.942 1.373  N2     G7M 23 
G7M N3     N3   N 0 1 N N N 62.485 14.171 25.621 -3.508 -1.006 0.738  N3     G7M 24 
G7M C4     C4   C 0 1 Y N N 62.081 13.635 26.801 -2.768 -0.007 0.242  C4     G7M 25 
G7M HOP3   3HOP H 0 0 N N N 58.099 16.098 32.458 ?      ?      ?      HOP3   G7M 26 
G7M HOP2   2HOP H 0 0 N N N 57.106 12.774 31.810 6.720  1.881  1.257  HOP2   G7M 27 
G7M "H5'"  1H5* H 0 1 N N N 56.811 15.349 30.138 3.921  -1.344 -0.560 "H5'"  G7M 28 
G7M "H5''" 2H5* H 0 0 N N N 58.032 16.500 30.268 3.070  0.122  -1.104 "H5''" G7M 29 
G7M "H4'"  H4*  H 0 1 N N N 57.371 16.267 27.931 2.014  -1.813 1.018  "H4'"  G7M 30 
G7M "H3'"  H3*  H 0 1 N N N 57.859 13.254 28.235 1.701  -1.659 -1.985 "H3'"  G7M 31 
G7M "HO3'" H3T  H 0 0 N Y N 56.060 13.279 26.924 1.218  -3.867 -1.613 "HO3'" G7M 32 
G7M "H2'"  H2*  H 0 1 N N N 58.764 13.212 25.923 -0.578 -1.291 -1.858 "H2'"  G7M 33 
G7M "HO2'" 2HO* H 0 0 N N N 58.499 14.946 24.561 -0.723 -3.568 -1.478 "HO2'" G7M 34 
G7M "H1'"  H1*  H 0 1 N N N 60.304 15.404 26.071 -0.596 -1.387 1.164  "H1'"  G7M 35 
G7M H8     H8   H 0 1 N N N 60.067 13.105 29.307 -0.317 1.840  -0.812 H8     G7M 36 
G7M HN71   1HN7 H 0 0 N N N 63.282 11.011 30.040 -2.802 3.322  -2.200 HN71   G7M 37 
G7M HN72   2HN7 H 0 0 N N N 62.332 12.325 30.771 -3.494 3.809  -0.634 HN72   G7M 38 
G7M HN73   3HN7 H 0 0 N N N 61.506 10.932 30.102 -1.745 3.972  -0.924 HN73   G7M 39 
G7M H1     H1   H 0 1 N N N 65.339 12.575 25.643 -6.435 0.296  0.593  H1     G7M 40 
G7M H21    1H2  H 0 1 N N N 63.696 14.807 23.590 -5.073 -2.755 1.640  H21    G7M 41 
G7M H22    2H2  H 0 1 N N N 64.507 13.345 23.565 -6.492 -1.871 1.468  H22    G7M 42 
# 
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 
G7M OP3   P      SING N N 1  
G7M OP3   HOP3   SING N N 2  
G7M P     OP1    DOUB N N 3  
G7M P     OP2    SING N N 4  
G7M P     "O5'"  SING N N 5  
G7M OP2   HOP2   SING N N 6  
G7M "O5'" "C5'"  SING N N 7  
G7M "C5'" "C4'"  SING N N 8  
G7M "C5'" "H5'"  SING N N 9  
G7M "C5'" "H5''" SING N N 10 
G7M "C4'" "O4'"  SING N N 11 
G7M "C4'" "C3'"  SING N N 12 
G7M "C4'" "H4'"  SING N N 13 
G7M "O4'" "C1'"  SING N N 14 
G7M "C3'" "O3'"  SING N N 15 
G7M "C3'" "C2'"  SING N N 16 
G7M "C3'" "H3'"  SING N N 17 
G7M "O3'" "HO3'" SING N N 18 
G7M "C2'" "O2'"  SING N N 19 
G7M "C2'" "C1'"  SING N N 20 
G7M "C2'" "H2'"  SING N N 21 
G7M "O2'" "HO2'" SING N N 22 
G7M "C1'" N9     SING N N 23 
G7M "C1'" "H1'"  SING N N 24 
G7M N9    C8     SING Y N 25 
G7M N9    C4     SING Y N 26 
G7M C8    N7     DOUB Y N 27 
G7M C8    H8     SING N N 28 
G7M N7    CN7    SING N N 29 
G7M N7    C5     SING Y N 30 
G7M CN7   HN71   SING N N 31 
G7M CN7   HN72   SING N N 32 
G7M CN7   HN73   SING N N 33 
G7M C5    C6     SING N N 34 
G7M C5    C4     DOUB Y N 35 
G7M C6    O6     DOUB N N 36 
G7M C6    N1     SING N N 37 
G7M N1    C2     SING N N 38 
G7M N1    H1     SING N N 39 
G7M C2    N2     SING N N 40 
G7M C2    N3     DOUB N N 41 
G7M N2    H21    SING N N 42 
G7M N2    H22    SING N N 43 
G7M N3    C4     SING N N 44 
# 
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 
G7M SMILES           ACDLabs              10.04 "O=C1c2[n+](cn(c2N=C(N)N1)C3OC(C(O)C3O)COP(=O)(O)O)C" 
G7M InChI            InChI                1.02b 
"InChI=1/C11H16N5O8P/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/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/p+1/t4-,6-,7-,10-/m1/s1/fC11H17N5O8P/h14,20-21H,12H2/q+1" 
G7M InChIKey         InChI                1.02b AOKQNZVJJXPUQA-QBRCJAOVDV 
G7M SMILES_CANONICAL CACTVS               3.341 "C[n+]1cn([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O)c13" 
G7M SMILES           CACTVS               3.341 "C[n+]1cn([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c3N=C(N)NC(=O)c13" 
G7M 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)COP(=O)(O)O)O)O" 
G7M SMILES           "OpenEye OEToolkits" 1.5.0 "C[n+]1cn(c2c1C(=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 
G7M "SYSTEMATIC NAME" ACDLabs              10.04 
;7-methylguanosine 5'-(dihydrogen phosphate)
;
G7M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-7-ium-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate" 
# 
