data_O2G # _chem_comp.id O2G _chem_comp.name "2'-DEOXY-N,N-DIMETHYL-5'-O-[OXIDO(OXO)PHOSPHONIO]GUANOSINE" _chem_comp.type "RNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C12 H18 N5 O7 P" _chem_comp.mon_nstd_parent_comp_id G _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-22 _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 375.274 _chem_comp.one_letter_code G _chem_comp.three_letter_code O2G _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 O2G P P P 0 1 N N N 40.644 36.667 14.712 5.512 -0.550 -0.602 P O2G 1 O2G OP1 OP1 O 0 1 N N N 41.373 35.438 15.139 5.962 -0.850 -2.119 OP1 O2G 2 O2G OP2 OP2 O 0 1 N N N 41.258 37.981 14.982 6.501 0.344 0.039 OP2 O2G 3 O2G "O5'" "O5'" O 0 1 N N N 39.230 36.720 15.420 4.067 0.160 -0.602 "O5'" O2G 4 O2G "C5'" "C5'" C 0 1 N N N 38.189 37.572 14.927 3.439 0.646 0.586 "C5'" O2G 5 O2G "C4'" "C4'" C 0 1 N N R 36.838 36.851 15.017 2.083 1.260 0.231 "C4'" O2G 6 O2G "O4'" "O4'" O 0 1 N N N 36.608 35.909 13.949 1.173 0.244 -0.242 "O4'" O2G 7 O2G "C3'" "C3'" C 0 1 N N S 36.793 36.032 16.312 1.383 1.809 1.501 "C3'" O2G 8 O2G "O3'" "O3'" O 0 1 N N N 35.652 36.314 17.123 1.805 3.146 1.778 "O3'" O2G 9 O2G "C2'" "C2'" C 0 1 N N N 36.676 34.588 15.825 -0.109 1.774 1.090 "C2'" O2G 10 O2G "C1'" "C1'" C 0 1 N N R 35.854 34.855 14.567 -0.158 0.758 -0.068 "C1'" O2G 11 O2G N9 N9 N 0 1 Y N N 35.720 33.688 13.670 -1.074 -0.334 0.266 N9 O2G 12 O2G C8 C8 C 0 1 Y N N 36.628 32.739 13.459 -0.734 -1.529 0.832 C8 O2G 13 O2G N7 N7 N 0 1 Y N N 36.130 31.829 12.623 -1.798 -2.261 0.989 N7 O2G 14 O2G C5 C5 C 0 1 Y N N 34.897 32.199 12.294 -2.880 -1.583 0.536 C5 O2G 15 O2G C6 C6 C 0 1 N N N 33.929 31.650 11.467 -4.262 -1.874 0.456 C6 O2G 16 O2G O6 O6 O 0 1 N N N 34.142 30.576 10.902 -4.700 -2.941 0.852 O6 O2G 17 O2G N1 N1 N 0 1 N N N 32.711 32.324 11.320 -5.085 -0.940 -0.068 N1 O2G 18 O2G C2 C2 C 0 1 N N N 32.497 33.522 12.013 -4.585 0.250 -0.507 C2 O2G 19 O2G N2 N2 N 0 1 N N N 31.341 34.167 11.910 -5.445 1.180 -1.035 N2 O2G 20 O2G N3 N3 N 0 1 N N N 33.462 34.019 12.809 -3.303 0.532 -0.438 N3 O2G 21 O2G C4 C4 C 0 1 Y N N 34.630 33.393 12.958 -2.429 -0.342 0.074 C4 O2G 22 O2G CM1 CM1 C 0 1 N N N 31.104 35.400 12.675 -4.951 2.510 -1.400 CM1 O2G 23 O2G CM2 CM2 C 0 1 N N N 30.273 33.625 11.057 -6.857 0.844 -1.233 CM2 O2G 24 O2G "H5'" "H5'" H 0 1 N N N 38.153 38.490 15.532 3.293 -0.178 1.283 "H5'" O2G 25 O2G "H5'A" "H5'A" H 0 0 N N N 38.395 37.826 13.877 4.072 1.405 1.047 "H5'A" O2G 26 O2G "H4'" "H4'" H 0 1 N N N 36.075 37.642 14.967 2.202 2.046 -0.514 "H4'" O2G 27 O2G "H3'" "H3'" H 0 1 N N N 37.674 36.254 16.932 1.567 1.160 2.357 "H3'" O2G 28 O2G "HO3'" "HO3'" H 0 0 N N N 35.917 36.377 18.033 1.395 3.533 2.564 "HO3'" O2G 29 O2G "H2'" "H2'" H 0 1 N N N 37.647 34.113 15.622 -0.726 1.434 1.921 "H2'" O2G 30 O2G "H2'A" "H2'A" H 0 0 N N N 36.240 33.875 16.540 -0.433 2.757 0.749 "H2'A" O2G 31 O2G "H1'" "H1'" H 0 1 N N N 34.807 35.103 14.796 -0.486 1.254 -0.982 "H1'" O2G 32 O2G H8 H8 H 0 1 N N N 37.615 32.711 13.897 0.268 -1.822 1.107 H8 O2G 33 O2G HN1 HN1 H 0 1 N N N 31.999 31.953 10.724 -6.037 -1.117 -0.134 HN1 O2G 34 O2G HM1 HM1 H 0 1 N N N 31.045 35.161 13.747 -4.615 2.500 -2.437 HM1 O2G 35 O2G HM1A HM1A H 0 0 N N N 31.931 36.104 12.501 -5.753 3.240 -1.285 HM1A O2G 36 O2G HM1B HM1B H 0 0 N N N 30.158 35.858 12.349 -4.118 2.780 -0.751 HM1B O2G 37 O2G HM2 HM2 H 0 1 N N N 29.359 33.490 11.654 -7.055 -0.147 -0.824 HM2 O2G 38 O2G HM2A HM2A H 0 0 N N N 30.072 34.325 10.233 -7.481 1.578 -0.724 HM2A O2G 39 O2G HM2B HM2B H 0 0 N N N 30.589 32.655 10.646 -7.086 0.849 -2.299 HM2B O2G 40 O2G OP3 OP3 O 0 1 N Y N ? ? ? 5.429 -1.934 0.216 OP3 O2G 41 O2G HP3 HP3 H 0 1 N N N ? ? ? 4.799 -2.570 -0.149 HP3 O2G 42 O2G HP1 HP1 H 0 1 N N N 41.528 34.883 14.384 6.826 -1.278 -2.195 HP1 O2G 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 O2G P OP3 SING N N 1 O2G OP3 HP3 SING N N 2 O2G OP1 HP1 SING N N 3 O2G P OP1 SING N N 4 O2G P OP2 DOUB N N 5 O2G P "O5'" SING N N 6 O2G "O5'" "C5'" SING N N 7 O2G "C5'" "C4'" SING N N 8 O2G "C4'" "O4'" SING N N 9 O2G "C4'" "C3'" SING N N 10 O2G "C3'" "O3'" SING N N 11 O2G "C3'" "C2'" SING N N 12 O2G "O4'" "C1'" SING N N 13 O2G "C2'" "C1'" SING N N 14 O2G "C1'" N9 SING N N 15 O2G N9 C8 SING Y N 16 O2G C8 N7 DOUB Y N 17 O2G N7 C5 SING Y N 18 O2G C5 C6 SING N N 19 O2G C6 O6 DOUB N N 20 O2G C6 N1 SING N N 21 O2G N1 C2 SING N N 22 O2G C2 N2 SING N N 23 O2G C2 N3 DOUB N N 24 O2G N9 C4 SING Y N 25 O2G C5 C4 DOUB Y N 26 O2G N3 C4 SING N N 27 O2G N2 CM1 SING N N 28 O2G N2 CM2 SING N N 29 O2G "C5'" "H5'" SING N N 30 O2G "C5'" "H5'A" SING N N 31 O2G "C4'" "H4'" SING N N 32 O2G "C3'" "H3'" SING N N 33 O2G "O3'" "HO3'" SING N N 34 O2G "C2'" "H2'" SING N N 35 O2G "C2'" "H2'A" SING N N 36 O2G "C1'" "H1'" SING N N 37 O2G C8 H8 SING N N 38 O2G N1 HN1 SING N N 39 O2G CM1 HM1 SING N N 40 O2G CM1 HM1A SING N N 41 O2G CM1 HM1B SING N N 42 O2G CM2 HM2 SING N N 43 O2G CM2 HM2A SING N N 44 O2G CM2 HM2B 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 O2G SMILES ACDLabs 10.04 "O=C1c2ncn(c2N=C(N(C)C)N1)C3OC(C(O)C3)COP(=O)(O)O" O2G SMILES_CANONICAL CACTVS 3.352 "CN(C)C1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3" O2G SMILES CACTVS 3.352 "CN(C)C1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3" O2G SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CN(C)C1=Nc2c(ncn2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)C(=O)N1" O2G SMILES "OpenEye OEToolkits" 1.6.1 "CN(C)C1=Nc2c(ncn2C3CC(C(O3)COP(=O)(O)O)O)C(=O)N1" O2G InChI InChI 1.03 "InChI=1S/C12H18N5O7P/c1-16(2)12-14-10-9(11(19)15-12)13-5-17(10)8-3-6(18)7(24-8)4-23-25(20,21)22/h5-8,18H,3-4H2,1-2H3,(H,14,15,19)(H2,20,21,22)/t6-,7+,8+/m0/s1" O2G InChIKey InChI 1.03 CAVFKMBOCISJHQ-XLPZGREQSA-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 O2G "SYSTEMATIC NAME" ACDLabs 10.04 ;2'-deoxy-N,N-dimethylguanosine 5'-(dihydrogen phosphate) ; O2G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(2R,3S,5R)-5-(2-dimethylamino-6-oxo-1H-purin-9-yl)-3-hydroxy-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 O2G "Create component" 2009-01-22 EBI O2G "Modify aromatic_flag" 2011-06-04 RCSB O2G "Modify descriptor" 2011-06-04 RCSB #