data_MGT
# 
_chem_comp.id                                    MGT 
_chem_comp.name                                  "7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H20 N5 O14 P3" 
_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                    2008-10-14 
_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                        539.223 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MGT 
_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        1AV6 
_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 
MGT PG     PG   P 0 1 N N N 13.984 53.782 75.286 1.209  0.371  6.774  PG     MGT 1  
MGT O1G    O1G  O 0 1 N N N 15.205 53.704 76.135 2.161  -0.702 6.412  O1G    MGT 2  
MGT O2G    O2G  O 0 1 N N N 13.967 53.094 73.993 1.883  1.338  7.870  O2G    MGT 3  
MGT O3G    O3G  O 0 1 N Y N 12.905 53.063 76.258 -0.129 -0.281 7.385  O3G    MGT 4  
MGT O3B    O3B  O 0 1 N N N 13.379 55.277 75.042 0.839  1.225  5.460  O3B    MGT 5  
MGT PB     PB   P 0 1 N N R 13.946 56.839 74.952 0.173  0.201  4.412  PB     MGT 6  
MGT O1B    O1B  O 0 1 N N N 12.757 57.706 75.189 1.140  -0.870 4.086  O1B    MGT 7  
MGT O2B    O2B  O 0 1 N N N 15.128 56.983 75.842 -1.148 -0.449 5.063  O2B    MGT 8  
MGT O3A    O3A  O 0 1 N N N 14.472 57.180 73.505 -0.224 0.992  3.067  O3A    MGT 9  
MGT PA     PA   P 0 1 N N S 13.675 57.014 72.073 -0.881 -0.087 2.069  PA     MGT 10 
MGT O1A    O1A  O 0 1 N N N 14.262 55.884 71.319 0.102  -1.154 1.780  O1A    MGT 11 
MGT O2A    O2A  O 0 1 N N N 12.229 57.160 72.131 -2.184 -0.732 2.759  O2A    MGT 12 
MGT "O5'"  O5*  O 0 1 N N N 14.308 58.366 71.455 -1.304 0.639  0.696  "O5'"  MGT 13 
MGT "C5'"  C5*  C 0 1 N N N 13.864 59.714 71.686 -1.877 -0.365 -0.142 "C5'"  MGT 14 
MGT "C4'"  C4*  C 0 1 N N R 14.040 60.567 70.422 -2.303 0.262  -1.471 "C4'"  MGT 15 
MGT "O4'"  O4*  O 0 1 N N N 15.412 60.431 69.898 -1.158 0.811  -2.158 "O4'"  MGT 16 
MGT "C3'"  C3*  C 0 1 N N S 13.023 60.131 69.309 -2.856 -0.818 -2.426 "C3'"  MGT 17 
MGT "O3'"  O3*  O 0 1 N N N 11.775 60.851 69.198 -4.284 -0.837 -2.389 "O3'"  MGT 18 
MGT "C2'"  C2*  C 0 1 N N R 13.757 60.621 68.125 -2.355 -0.377 -3.822 "C2'"  MGT 19 
MGT "O2'"  O2*  O 0 1 N N N 13.550 62.068 68.057 -3.459 -0.114 -4.690 "O2'"  MGT 20 
MGT "C1'"  C1*  C 0 1 N N R 15.229 60.246 68.509 -1.557 0.914  -3.542 "C1'"  MGT 21 
MGT N9     N9   N 0 1 N N N 15.653 58.821 68.245 -0.379 0.985  -4.409 N9     MGT 22 
MGT C8     C8   C 0 1 N N N 15.065 57.598 68.565 -0.070 2.056  -5.363 C8     MGT 23 
MGT N7     N7   N 0 1 N N N 15.761 56.568 68.191 1.204  1.675  -5.986 N7     MGT 24 
MGT CM7    CM7  C 0 1 N N N 15.481 55.172 68.327 1.935  2.424  -7.012 CM7    MGT 25 
MGT C5     C5   C 0 1 N N N 16.895 57.111 67.575 1.586  0.445  -5.409 C5     MGT 26 
MGT C6     C6   C 0 1 N N N 18.046 56.496 66.973 2.707  -0.369 -5.626 C6     MGT 27 
MGT O6     O6   O 0 1 N N N 18.409 55.335 66.828 3.558  -0.051 -6.443 O6     MGT 28 
MGT N1     N1   N 0 1 N N N 18.929 57.417 66.517 2.829  -1.510 -4.916 N1     MGT 29 
MGT C2     C2   C 0 1 N N N 18.762 58.758 66.606 1.874  -1.853 -4.009 C2     MGT 30 
MGT N2     N2   N 0 1 N N N 19.739 59.487 66.165 2.014  -3.017 -3.296 N2     MGT 31 
MGT N3     N3   N 0 1 N N N 17.717 59.358 67.145 0.819  -1.097 -3.803 N3     MGT 32 
MGT C4     C4   C 0 1 N N N 16.825 58.478 67.612 0.642  0.052  -4.474 C4     MGT 33 
MGT HOG2   2HOG H 0 0 N N N 13.188 53.143 73.451 2.089  0.789  8.639  HOG2   MGT 34 
MGT HOG3   3HOG H 0 0 N N N 12.126 53.112 75.716 -0.720 0.450  7.607  HOG3   MGT 35 
MGT HOB2   2HOB H 0 0 N N N 15.451 57.874 75.790 -1.751 0.281  5.259  HOB2   MGT 36 
MGT HOA2   2HOA H 0 0 N N N 11.769 57.064 71.305 -2.799 -0.005 2.931  HOA2   MGT 37 
MGT "H5'1" 1H5* H 0 0 N N N 12.815 59.744 72.062 -2.748 -0.797 0.350  "H5'1" MGT 38 
MGT "H5'2" 2H5* H 0 0 N N N 14.371 60.171 72.567 -1.140 -1.146 -0.329 "H5'2" MGT 39 
MGT "H4'"  H4*  H 0 1 N N N 13.847 61.629 70.698 -3.051 1.037  -1.301 "H4'"  MGT 40 
MGT "H3'"  H3*  H 0 1 N N N 12.751 59.062 69.472 -2.455 -1.798 -2.167 "H3'"  MGT 41 
MGT "HO3'" *HO3 H 0 0 N N N 11.159 60.587 68.524 -4.570 -1.528 -3.002 "HO3'" MGT 42 
MGT "H2'"  H2*  H 0 1 N N N 13.458 60.207 67.133 -1.706 -1.140 -4.253 "H2'"  MGT 43 
MGT "HO2'" *HO2 H 0 0 N N N 12.644 62.215 68.328 -3.951 -0.942 -4.777 "HO2'" MGT 44 
MGT "H1'"  H1*  H 0 1 N N N 15.842 60.910 67.856 -2.189 1.790  -3.690 "H1'"  MGT 45 
MGT H81    1H8  H 0 1 N N N 14.839 57.544 69.655 0.034  3.007  -4.841 H81    MGT 46 
MGT H82    2H8  H 0 1 N N N 14.029 57.541 68.156 -0.852 2.124  -6.119 H82    MGT 47 
MGT HM71   1HM7 H 0 0 N N N 16.078 54.287 68.005 2.846  1.887  -7.273 HM71   MGT 48 
MGT HM72   2HM7 H 0 0 N N N 15.296 55.017 69.415 1.309  2.531  -7.898 HM72   MGT 49 
MGT HM73   3HM7 H 0 0 N N N 14.478 55.030 67.859 2.192  3.411  -6.627 HM73   MGT 50 
MGT HN1    HN1  H 0 1 N N N 19.767 57.010 66.116 3.597  -2.087 -5.052 HN1    MGT 51 
MGT HN21   1HN2 H 0 0 N N N 20.561 59.111 65.724 1.340  -3.272 -2.646 HN21   MGT 52 
MGT HN22   2HN2 H 0 0 N N N 19.648 60.488 66.293 2.787  -3.585 -3.441 HN22   MGT 53 
# 
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 
MGT PG    O1G    DOUB N N 1  
MGT PG    O2G    SING N N 2  
MGT PG    O3G    SING N N 3  
MGT PG    O3B    SING N N 4  
MGT O2G   HOG2   SING N N 5  
MGT O3G   HOG3   SING N N 6  
MGT O3B   PB     SING N N 7  
MGT PB    O1B    DOUB N N 8  
MGT PB    O2B    SING N N 9  
MGT PB    O3A    SING N N 10 
MGT O2B   HOB2   SING N N 11 
MGT O3A   PA     SING N N 12 
MGT PA    O1A    DOUB N N 13 
MGT PA    O2A    SING N N 14 
MGT PA    "O5'"  SING N N 15 
MGT O2A   HOA2   SING N N 16 
MGT "O5'" "C5'"  SING N N 17 
MGT "C5'" "C4'"  SING N N 18 
MGT "C5'" "H5'1" SING N N 19 
MGT "C5'" "H5'2" SING N N 20 
MGT "C4'" "O4'"  SING N N 21 
MGT "C4'" "C3'"  SING N N 22 
MGT "C4'" "H4'"  SING N N 23 
MGT "O4'" "C1'"  SING N N 24 
MGT "C3'" "O3'"  SING N N 25 
MGT "C3'" "C2'"  SING N N 26 
MGT "C3'" "H3'"  SING N N 27 
MGT "O3'" "HO3'" SING N N 28 
MGT "C2'" "O2'"  SING N N 29 
MGT "C2'" "C1'"  SING N N 30 
MGT "C2'" "H2'"  SING N N 31 
MGT "O2'" "HO2'" SING N N 32 
MGT "C1'" N9     SING N N 33 
MGT "C1'" "H1'"  SING N N 34 
MGT N9    C8     SING N N 35 
MGT N9    C4     SING N N 36 
MGT C8    N7     SING N N 37 
MGT C8    H81    SING N N 38 
MGT C8    H82    SING N N 39 
MGT N7    CM7    SING N N 40 
MGT N7    C5     SING N N 41 
MGT CM7   HM71   SING N N 42 
MGT CM7   HM72   SING N N 43 
MGT CM7   HM73   SING N N 44 
MGT C5    C6     SING N N 45 
MGT C5    C4     DOUB N N 46 
MGT C6    O6     DOUB N N 47 
MGT C6    N1     SING N N 48 
MGT N1    C2     SING N N 49 
MGT N1    HN1    SING N N 50 
MGT C2    N2     SING N N 51 
MGT C2    N3     DOUB N N 52 
MGT N2    HN21   SING N N 53 
MGT N2    HN22   SING N N 54 
MGT N3    C4     SING N N 55 
# 
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 
MGT SMILES           ACDLabs              10.04 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N1C=2N=C(N)NC(=O)C=2N(C1)C)C(O)C3O 
MGT InChI            InChI                1.02b 
InChI=1/C11H20N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/s1/f/h14,20-21,23,25H,12H2 
MGT InChIKey         InChI                1.02b BUJQMJUTTBGELS-NAYIBWOYDP 
MGT SMILES_CANONICAL CACTVS               3.341 CN1CN([C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)C3=C1C(=O)NC(=N3)N 
MGT SMILES           CACTVS               3.341 CN1CN([CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)C3=C1C(=O)NC(=N3)N 
MGT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O 
MGT SMILES           "OpenEye OEToolkits" 1.5.0 CN1CN(C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)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 
MGT "SYSTEMATIC NAME" ACDLabs              10.04 
;7-methylguanosine 5'-(tetrahydrogen triphosphate)
;
MGT "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]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate" 
# 
