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 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 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 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" 7MG InChI InChI 1.03 "InChI=1S/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" 7MG InChIKey InChI 1.03 ZMWJGXGSWZFZPJ-KQYNXXCUSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7MG "Create component" 1999-07-08 RCSB 7MG "Modify descriptor" 2011-06-04 RCSB #