data_G49 # _chem_comp.id G49 _chem_comp.name "N2-METHYL-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE" _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C11 H16 N5 O7 P" _chem_comp.mon_nstd_parent_comp_id DG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-01-24 _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 361.248 _chem_comp.one_letter_code G _chem_comp.three_letter_code G49 _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 427D _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 G49 P P P 0 1 N N N 22.439 17.641 13.962 -0.654 0.498 -5.156 P G49 1 G49 O1P O1P O 0 1 N N N 23.769 17.337 14.480 -1.782 -0.430 -4.921 O1P G49 2 G49 O2P O2P O 0 1 N N N 22.299 18.723 12.939 -1.204 1.849 -5.837 O2P G49 3 G49 O3P O3P O 0 1 N Y N 21.534 17.984 15.265 0.418 -0.197 -6.134 O3P G49 4 G49 "O5'" O5* O 0 1 N N N 21.714 16.314 13.395 0.049 0.853 -3.752 "O5'" G49 5 G49 "C5'" C5* C 0 1 N N N 22.272 15.093 13.951 0.514 -0.380 -3.200 "C5'" G49 6 G49 "C4'" C4* C 0 1 N N R 21.786 14.087 13.010 1.197 -0.112 -1.857 "C4'" G49 7 G49 "O4'" O4* O 0 1 N N N 20.323 13.971 13.010 0.244 0.373 -0.885 "O4'" G49 8 G49 "C3'" C3* C 0 1 N N S 22.260 14.075 11.587 1.713 -1.434 -1.234 "C3'" G49 9 G49 "O3'" O3* O 0 1 N N N 22.865 12.903 11.140 3.015 -1.756 -1.724 "O3'" G49 10 G49 "C2'" C2* C 0 1 N N N 20.961 14.507 10.812 1.761 -1.084 0.273 "C2'" G49 11 G49 "C1'" C1* C 0 1 N N R 19.841 13.947 11.635 0.805 0.116 0.413 "C1'" G49 12 G49 N9 N9 N 0 1 Y N N 18.612 14.667 11.587 -0.262 -0.205 1.362 N9 G49 13 G49 C8 C8 C 0 1 Y N N 18.393 16.019 11.735 -1.463 -0.779 1.062 C8 G49 14 G49 N7 N7 N 0 1 Y N N 17.143 16.357 11.725 -2.168 -0.919 2.147 N7 G49 15 G49 C5 C5 C 0 1 Y N N 16.493 15.147 11.602 -1.465 -0.445 3.204 C5 G49 16 G49 C6 C6 C 0 1 N N N 15.100 14.853 11.487 -1.722 -0.340 4.591 C6 G49 17 G49 O6 O6 O 0 1 N N N 14.120 15.647 11.480 -2.776 -0.730 5.062 O6 G49 18 G49 N1 N1 N 0 1 N N N 14.874 13.496 11.359 -0.766 0.196 5.381 N1 G49 19 G49 C2 C2 C 0 1 N N N 15.856 12.508 11.327 0.406 0.634 4.843 C2 G49 20 G49 N2 N2 N 0 1 N N N 15.392 11.253 11.218 1.355 1.180 5.670 N2 G49 21 G49 CM2 CM2 C 0 1 N N N 16.313 10.190 11.131 2.626 1.652 5.114 CM2 G49 22 G49 N3 N3 N 0 1 N N N 17.145 12.790 11.374 0.657 0.542 3.556 N3 G49 23 G49 C4 C4 C 0 1 Y N N 17.354 14.134 11.525 -0.238 0.016 2.713 C4 G49 24 G49 H2P H2P H 0 1 N N N 21.433 18.920 12.601 -1.617 1.592 -6.673 H2P G49 25 G49 H3P H3P H 0 1 N N N 20.668 18.181 14.927 1.135 0.439 -6.261 H3P G49 26 G49 "H5'1" 1H5* H 0 0 N N N 22.021 14.902 15.020 1.227 -0.839 -3.885 "H5'1" G49 27 G49 "H5'2" 2H5* H 0 0 N N N 23.376 15.104 14.104 -0.330 -1.052 -3.050 "H5'2" G49 28 G49 "H4'" H4* H 0 1 N N N 22.142 13.118 13.430 2.014 0.598 -1.979 "H4'" G49 29 G49 "H3'" H3* H 0 1 N N N 23.004 14.898 11.476 1.015 -2.250 -1.422 "H3'" G49 30 G49 HA HA H 0 1 N N N 23.165 12.895 10.239 3.315 -2.533 -1.232 HA G49 31 G49 "H2'1" 1H2* H 0 0 N N N 20.942 14.196 9.741 2.772 -0.804 0.567 "H2'1" G49 32 G49 "H2'2" 2H2* H 0 0 N N N 20.885 15.603 10.621 1.407 -1.925 0.871 "H2'2" G49 33 G49 "H1'" H1* H 0 1 N N N 19.657 12.890 11.331 1.357 0.990 0.758 "H1'" G49 34 G49 H8 H8 H 0 1 N N N 19.211 16.750 11.852 -1.781 -1.074 0.073 H8 G49 35 G49 H1 H1 H 0 1 N N N 13.904 13.191 11.281 -0.920 0.278 6.336 H1 G49 36 G49 H2 H2 H 0 1 N N N 14.388 11.072 11.198 1.185 1.254 6.622 H2 G49 37 G49 HM21 1HM2 H 0 0 N N N 15.928 9.148 11.040 3.248 2.050 5.916 HM21 G49 38 G49 HM22 2HM2 H 0 0 N N N 17.006 10.242 12.003 3.143 0.821 4.633 HM22 G49 39 G49 HM23 3HM2 H 0 0 N N N 17.013 10.389 10.286 2.434 2.434 4.380 HM23 G49 40 # 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 G49 P O1P DOUB N N 1 G49 P O2P SING N N 2 G49 P O3P SING N N 3 G49 P "O5'" SING N N 4 G49 O2P H2P SING N N 5 G49 O3P H3P SING N N 6 G49 "O5'" "C5'" SING N N 7 G49 "C5'" "C4'" SING N N 8 G49 "C5'" "H5'1" SING N N 9 G49 "C5'" "H5'2" SING N N 10 G49 "C4'" "O4'" SING N N 11 G49 "C4'" "C3'" SING N N 12 G49 "C4'" "H4'" SING N N 13 G49 "O4'" "C1'" SING N N 14 G49 "C3'" "O3'" SING N N 15 G49 "C3'" "C2'" SING N N 16 G49 "C3'" "H3'" SING N N 17 G49 "O3'" HA SING N N 18 G49 "C2'" "C1'" SING N N 19 G49 "C2'" "H2'1" SING N N 20 G49 "C2'" "H2'2" SING N N 21 G49 "C1'" N9 SING N N 22 G49 "C1'" "H1'" SING N N 23 G49 N9 C8 SING Y N 24 G49 N9 C4 SING Y N 25 G49 C8 N7 DOUB Y N 26 G49 C8 H8 SING N N 27 G49 N7 C5 SING Y N 28 G49 C5 C6 SING N N 29 G49 C5 C4 DOUB Y N 30 G49 C6 O6 DOUB N N 31 G49 C6 N1 SING N N 32 G49 N1 C2 SING N N 33 G49 N1 H1 SING N N 34 G49 C2 N2 SING N N 35 G49 C2 N3 DOUB N N 36 G49 N2 CM2 SING N N 37 G49 N2 H2 SING N N 38 G49 CM2 HM21 SING N N 39 G49 CM2 HM22 SING N N 40 G49 CM2 HM23 SING N N 41 G49 N3 C4 SING N N 42 # 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 G49 SMILES ACDLabs 10.04 "O=C1c2ncn(c2N=C(NC)N1)C3OC(C(O)C3)COP(=O)(O)O" G49 SMILES_CANONICAL CACTVS 3.341 "CNC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3" G49 SMILES CACTVS 3.341 "CNC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3" G49 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNC1=Nc2c(ncn2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)C(=O)N1" G49 SMILES "OpenEye OEToolkits" 1.5.0 "CNC1=Nc2c(ncn2C3CC(C(O3)COP(=O)(O)O)O)C(=O)N1" G49 InChI InChI 1.03 "InChI=1S/C11H16N5O7P/c1-12-11-14-9-8(10(18)15-11)13-4-16(9)7-2-5(17)6(23-7)3-22-24(19,20)21/h4-7,17H,2-3H2,1H3,(H2,19,20,21)(H2,12,14,15,18)/t5-,6+,7+/m0/s1" G49 InChIKey InChI 1.03 PDYXRHCXSYUBDG-RRKCRQDMSA-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 G49 "SYSTEMATIC NAME" ACDLabs 10.04 ;2'-deoxy-N-methylguanosine 5'-(dihydrogen phosphate) ; G49 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-3-hydroxy-5-(2-methylamino-6-oxo-1H-purin-9-yl)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 G49 "Create component" 2000-01-24 RCSB G49 "Modify descriptor" 2011-06-04 RCSB #