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 2011-06-04 _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 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" MG7 InChI InChI 1.03 "InChI=1S/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" MG7 InChIKey InChI 1.03 OGHAROSJZRTIOK-KQYNXXCUSA-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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MG7 "Create component" 1999-07-08 PDBJ MG7 "Modify descriptor" 2011-06-04 RCSB #