data_MG1 # _chem_comp.id MG1 _chem_comp.name ;2'-DEOXY-1-METHYLGUANOSINE 5'-(DIHYDROGEN PHOSPHATE) ; _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 2007-03-07 _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 MG1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _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 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 MG1 OP3 O3P O 0 1 N Y N 6.307 5.948 -7.917 0.339 -0.227 -4.868 OP3 MG1 1 MG1 P P P 0 1 N N N 7.066 4.536 -7.684 1.592 -1.245 -4.964 P MG1 2 MG1 OP1 O1P O 0 1 N N N 8.044 4.366 -8.780 2.575 -0.951 -6.059 OP1 MG1 3 MG1 OP2 O2P O 0 1 N N N 6.073 3.471 -7.414 0.886 -2.697 -5.051 OP2 MG1 4 MG1 "O5'" O5* O 0 1 N N N 7.875 4.824 -6.323 2.211 -1.232 -3.468 "O5'" MG1 5 MG1 "C5'" C5* C 0 1 N N N 7.232 5.266 -5.140 1.348 -1.500 -2.377 "C5'" MG1 6 MG1 "C4'" C4* C 0 1 N N R 8.327 5.637 -4.125 2.156 -1.432 -1.088 "C4'" MG1 7 MG1 "O4'" O4* O 0 1 N N N 7.895 6.755 -3.380 2.678 -0.093 -0.958 "O4'" MG1 8 MG1 "C3'" C3* C 0 1 N N S 8.638 4.493 -3.146 1.309 -1.697 0.152 "C3'" MG1 9 MG1 "O3'" O3* O 0 1 N N N 10.027 4.458 -2.848 2.127 -2.250 1.180 "O3'" MG1 10 MG1 "C2'" C2* C 0 1 N N N 7.817 4.874 -1.919 0.878 -0.312 0.578 "C2'" MG1 11 MG1 "C1'" C1* C 0 1 N N R 7.769 6.396 -2.026 2.101 0.516 0.211 "C1'" MG1 12 MG1 N9 N9 N 0 1 Y N N 6.487 6.943 -1.541 1.818 1.923 -0.049 N9 MG1 13 MG1 C8 C8 C 0 1 Y N N 5.207 6.540 -1.834 1.432 2.459 -1.252 C8 MG1 14 MG1 N7 N7 N 0 1 Y N N 4.282 7.282 -1.297 1.248 3.763 -1.181 N7 MG1 15 MG1 C5 C5 C 0 1 Y N N 4.992 8.248 -0.597 1.528 4.065 0.120 C5 MG1 16 MG1 C6 C6 C 0 1 N N N 4.551 9.311 0.240 1.492 5.348 0.764 C6 MG1 17 MG1 O6 O6 O 0 1 N N N 3.388 9.592 0.540 1.181 6.368 0.160 O6 MG1 18 MG1 N1 N1 N 0 1 N N N 5.592 10.061 0.795 1.853 5.252 2.135 N1 MG1 19 MG1 CM1 CM1 C 0 1 N N N 5.216 10.917 1.913 1.866 6.475 2.934 CM1 MG1 20 MG1 C2 C2 C 0 1 N N N 6.936 9.928 0.411 2.207 4.013 2.780 C2 MG1 21 MG1 N2 N2 N 0 1 N N N 7.791 10.922 0.676 2.542 4.028 4.116 N2 MG1 22 MG1 N3 N3 N 0 1 N N N 7.352 8.896 -0.350 2.224 2.859 2.139 N3 MG1 23 MG1 C4 C4 C 0 1 Y N N 6.356 8.077 -0.789 1.882 2.955 0.840 C4 MG1 24 MG1 HOP3 3HOP H 0 0 N N N 6.158 6.370 -7.079 -0.163 -0.014 -5.684 HOP3 MG1 25 MG1 HOP2 2HOP H 0 0 N N N 5.860 3.023 -8.224 0.508 -2.990 -5.907 HOP2 MG1 26 MG1 "H5'" 1H5* H 0 1 N N N 6.604 6.143 -5.356 0.551 -0.756 -2.359 "H5'" MG1 27 MG1 "H5''" 2H5* H 0 0 N N N 6.584 4.475 -4.735 0.917 -2.495 -2.497 "H5''" MG1 28 MG1 "H4'" H4* H 0 1 N N N 9.244 5.854 -4.693 3.008 -2.117 -1.157 "H4'" MG1 29 MG1 "H3'" H3* H 0 1 N N N 8.394 3.494 -3.535 0.475 -2.383 -0.018 "H3'" MG1 30 MG1 "HO3'" H3T H 0 0 N Y N 10.525 4.450 -3.657 1.941 -3.202 1.197 "HO3'" MG1 31 MG1 "H2'" 1H2* H 0 1 N N N 6.812 4.427 -1.941 0.008 0.008 -0.009 "H2'" MG1 32 MG1 "H2''" 2H2* H 0 0 N N N 8.247 4.513 -0.973 0.635 -0.225 1.641 "H2''" MG1 33 MG1 "H1'" H1* H 0 1 N N N 8.585 6.801 -1.410 2.853 0.503 1.007 "H1'" MG1 34 MG1 H8 H8 H 0 1 N N N 4.988 5.684 -2.455 1.303 1.853 -2.138 H8 MG1 35 MG1 HM11 1HM1 H 0 0 N N N 5.121 10.309 2.825 0.956 7.052 2.752 HM11 MG1 36 MG1 HM12 2HM1 H 0 0 N N N 5.989 11.685 2.063 2.731 7.089 2.671 HM12 MG1 37 MG1 HM13 3HM1 H 0 0 N N N 4.254 11.403 1.695 1.920 6.230 3.999 HM13 MG1 38 MG1 H21 1H2 H 0 1 N N N 7.348 11.613 1.247 2.553 3.165 4.601 H21 MG1 39 MG1 H22 2H2 H 0 1 N N N 8.735 10.967 0.351 2.756 4.902 4.531 H22 MG1 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 MG1 OP3 P SING N N 1 MG1 OP3 HOP3 SING N N 2 MG1 P OP1 DOUB N N 3 MG1 P OP2 SING N N 4 MG1 P "O5'" SING N N 5 MG1 OP2 HOP2 SING N N 6 MG1 "O5'" "C5'" SING N N 7 MG1 "C5'" "C4'" SING N N 8 MG1 "C5'" "H5'" SING N N 9 MG1 "C5'" "H5''" SING N N 10 MG1 "C4'" "O4'" SING N N 11 MG1 "C4'" "C3'" SING N N 12 MG1 "C4'" "H4'" SING N N 13 MG1 "O4'" "C1'" SING N N 14 MG1 "C3'" "O3'" SING N N 15 MG1 "C3'" "C2'" SING N N 16 MG1 "C3'" "H3'" SING N N 17 MG1 "O3'" "HO3'" SING N N 18 MG1 "C2'" "C1'" SING N N 19 MG1 "C2'" "H2'" SING N N 20 MG1 "C2'" "H2''" SING N N 21 MG1 "C1'" N9 SING N N 22 MG1 "C1'" "H1'" SING N N 23 MG1 N9 C8 SING Y N 24 MG1 N9 C4 SING Y N 25 MG1 C8 N7 DOUB Y N 26 MG1 C8 H8 SING N N 27 MG1 N7 C5 SING Y N 28 MG1 C5 C4 DOUB Y N 29 MG1 C5 C6 SING N N 30 MG1 C6 O6 DOUB N N 31 MG1 C6 N1 SING N N 32 MG1 N1 C2 SING N N 33 MG1 N1 CM1 SING N N 34 MG1 CM1 HM11 SING N N 35 MG1 CM1 HM12 SING N N 36 MG1 CM1 HM13 SING N N 37 MG1 C2 N3 DOUB N N 38 MG1 C2 N2 SING N N 39 MG1 N2 H21 SING N N 40 MG1 N2 H22 SING N N 41 MG1 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 MG1 SMILES ACDLabs 10.04 "O=C1c2ncn(c2N=C(N)N1C)C3OC(C(O)C3)COP(=O)(O)O" MG1 SMILES_CANONICAL CACTVS 3.341 "CN1C(=Nc2n(cnc2C1=O)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)N" MG1 SMILES CACTVS 3.341 "CN1C(=Nc2n(cnc2C1=O)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)N" MG1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1C(=O)c2c(n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=C1N" MG1 SMILES "OpenEye OEToolkits" 1.5.0 "CN1C(=O)c2c(n(cn2)C3CC(C(O3)COP(=O)(O)O)O)N=C1N" MG1 InChI InChI 1.03 "InChI=1S/C11H16N5O7P/c1-15-10(18)8-9(14-11(15)12)16(4-13-8)7-2-5(17)6(23-7)3-22-24(19,20)21/h4-7,17H,2-3H2,1H3,(H2,12,14)(H2,19,20,21)/t5-,6+,7+/m0/s1" MG1 InChIKey InChI 1.03 GQIQEQNQLGRCMV-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 MG1 "SYSTEMATIC NAME" ACDLabs 10.04 ;2'-deoxy-1-methylguanosine 5'-(dihydrogen phosphate) ; MG1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-5-(2-amino-1-methyl-6-oxo-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 MG1 "Create component" 2007-03-07 PDBJ MG1 "Modify descriptor" 2011-06-04 RCSB #