data_MGP
# 
_chem_comp.id                                    MGP 
_chem_comp.name                                  "7-METHYL-GUANOSINE-5'-TRIPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H19 N5 O14 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2001-05-16 
_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                        538.215 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MGP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1L8B 
_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 
MGP PA     PA     P 0 1 N N R 4.338  11.616 14.537 -2.427 1.124  -1.146 PA     MGP 1  
MGP O1A    O1A    O 0 1 N N N 4.879  11.565 13.143 -2.077 0.585  -2.622 O1A    MGP 2  
MGP O2A    O2A    O 0 1 N N N 4.652  10.314 15.173 -3.078 2.450  -1.246 O2A    MGP 3  
MGP O3A    O3A    O 0 1 N N N 5.072  12.800 15.376 -3.424 0.090  -0.419 O3A    MGP 4  
MGP "O5'"  "O5'"  O 0 1 N N N 2.694  11.804 14.517 -1.071 1.256  -0.287 "O5'"  MGP 5  
MGP PB     PB     P 0 1 N N S 4.792  14.382 15.251 -4.992 -0.245 -0.569 PB     MGP 6  
MGP O1B    O1B    O 0 1 N N N 5.042  14.882 13.876 -5.215 -1.208 -1.840 O1B    MGP 7  
MGP O2B    O2B    O 0 1 N N N 5.722  15.048 16.189 -5.749 1.012  -0.764 O2B    MGP 8  
MGP O3B    O3B    O 0 1 N N N 3.403  14.691 15.641 -5.513 -0.984 0.763  O3B    MGP 9  
MGP PC     PC     P 0 1 N N N 2.434  15.070 16.858 -6.970 -1.298 1.371  PC     MGP 10 
MGP O1C    O1C    O 0 1 N N N 1.064  14.617 16.420 -6.842 -1.592 2.948  O1C    MGP 11 
MGP O2C    O2C    O 0 1 N N N 2.460  16.519 17.182 -7.855 -0.131 1.158  O2C    MGP 12 
MGP O3C    O3C    O 0 1 N N N 2.958  14.241 17.979 -7.594 -2.586 0.633  O3C    MGP 13 
MGP "C5'"  "C5'"  C 0 1 N N N 1.991  12.498 13.496 -0.029 2.177  -0.615 "C5'"  MGP 14 
MGP "C4'"  "C4'"  C 0 1 N N R 0.780  11.808 12.932 1.108  2.042  0.400  "C4'"  MGP 15 
MGP "O4'"  "O4'"  O 0 1 N N N 1.229  10.691 12.080 1.731  0.753  0.268  "O4'"  MGP 16 
MGP "C3'"  "C3'"  C 0 1 N N S -0.114 11.080 13.900 2.189  3.104  0.120  "C3'"  MGP 17 
MGP "O3'"  "O3'"  O 0 1 N N N -1.017 11.995 14.572 2.353  3.961  1.251  "O3'"  MGP 18 
MGP "C2'"  "C2'"  C 0 1 N N R -0.920 10.167 12.938 3.476  2.279  -0.127 "C2'"  MGP 19 
MGP "O2'"  "O2'"  O 0 1 N N N -1.959 10.841 12.164 4.604  2.896  0.497  "O2'"  MGP 20 
MGP "C1'"  "C1'"  C 0 1 N N R 0.214  9.649  12.051 3.134  0.931  0.558  "C1'"  MGP 21 
MGP N9     N9     N 0 1 Y N N 1.006  8.456  12.581 3.923  -0.157 -0.024 N9     MGP 22 
MGP C8     C8     C 0 1 Y N N 2.143  8.337  13.291 3.562  -0.940 -1.082 C8     MGP 23 
MGP N7     N7     N 1 1 Y N N 2.395  7.077  13.485 4.501  -1.806 -1.331 N7     MGP 24 
MGP CM7    CM7    C 0 1 N N N 3.541  6.547  14.214 4.465  -2.811 -2.396 CM7    MGP 25 
MGP C5     C5     C 0 1 Y N N 1.371  6.198  12.872 5.517  -1.631 -0.451 C5     MGP 26 
MGP C6     C6     C 0 1 N N N 1.141  4.930  12.765 6.765  -2.266 -0.249 C6     MGP 27 
MGP O6     O6     O 0 1 N N N 1.907  4.015  13.268 7.118  -3.190 -0.961 O6     MGP 28 
MGP N1     N1     N 0 1 N N N -0.046 4.673  12.032 7.555  -1.823 0.754  N1     MGP 29 
MGP C2     C2     C 0 1 N N N -0.892 5.639  11.480 7.150  -0.789 1.544  C2     MGP 30 
MGP N2     N2     N 0 1 N N N -1.966 5.263  10.822 7.973  -0.359 2.554  N2     MGP 31 
MGP N3     N3     N 0 1 N N N -0.640 6.943  11.601 5.993  -0.191 1.366  N3     MGP 32 
MGP C4     C4     C 0 1 Y N N 0.522  7.221  12.316 5.160  -0.572 0.391  C4     MGP 33 
MGP "H5'"  "H5'"  H 0 1 N N N 1.652  13.453 13.925 0.348  1.958  -1.614 "H5'"  MGP 34 
MGP "H5'A" "H5'A" H 0 0 N N N 2.698  12.589 12.658 -0.421 3.193  -0.588 "H5'A" MGP 35 
MGP "H4'"  "H4'"  H 0 1 N N N 0.232  12.639 12.464 0.719  2.164  1.411  "H4'"  MGP 36 
MGP "H3'"  "H3'"  H 0 1 N N N 0.433  10.555 14.697 1.932  3.686  -0.765 "H3'"  MGP 37 
MGP "HO3'" "HO3'" H 0 0 N N N -1.214 11.665 15.441 3.022  4.649  1.130  "HO3'" MGP 38 
MGP "H2'"  "H2'"  H 0 1 N N N -1.510 9.403  13.465 3.651  2.141  -1.194 "H2'"  MGP 39 
MGP "HO2'" "HO2'" H 0 0 N N N -2.720 10.987 12.714 4.802  3.782  0.164  "HO2'" MGP 40 
MGP "H1'"  "H1'"  H 0 1 N N N -0.264 9.374  11.099 3.299  0.994  1.633  "H1'"  MGP 41 
MGP H8     H8     H 0 1 N N N 2.750  9.158  13.644 2.636  -0.854 -1.631 H8     MGP 42 
MGP HM7    HM7    H 0 1 N N N 4.386  6.414  13.523 4.900  -2.394 -3.304 HM7    MGP 43 
MGP HM7A   HM7A   H 0 0 N N N 3.826  7.251  15.010 5.037  -3.687 -2.088 HM7A   MGP 44 
MGP HM7B   HM7B   H 0 0 N N N 3.275  5.577  14.659 3.432  -3.101 -2.588 HM7B   MGP 45 
MGP HN1    HN1    H 0 1 N N N -0.300 3.715  11.898 8.415  -2.243 0.912  HN1    MGP 46 
MGP HN2    HN2    H 0 1 N N N -2.462 6.067  10.492 8.830  -0.790 2.697  HN2    MGP 47 
MGP HN2A   HN2A   H 0 0 N N N -2.246 4.315  10.673 7.699  0.375  3.124  HN2A   MGP 48 
MGP H16    H16    H 0 1 N N N 4.159  11.554 12.524 -1.648 -0.281 -2.632 H16    MGP 49 
MGP H17    H17    H 0 1 N N N 5.095  15.830 13.888 -4.747 -2.052 -1.781 H17    MGP 50 
MGP H18    H18    H 0 1 N N N 0.503  14.522 17.181 -7.683 -1.789 3.382  H18    MGP 51 
MGP H19    H19    H 0 1 N N N 3.070  13.344 17.685 -7.065 -3.389 0.731  H19    MGP 52 
# 
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 
MGP PA    O1A    SING N N 1  
MGP PA    O2A    DOUB N N 2  
MGP PA    O3A    SING N N 3  
MGP PA    "O5'"  SING N N 4  
MGP O3A   PB     SING N N 5  
MGP "O5'" "C5'"  SING N N 6  
MGP PB    O1B    SING N N 7  
MGP PB    O2B    DOUB N N 8  
MGP PB    O3B    SING N N 9  
MGP O3B   PC     SING N N 10 
MGP PC    O1C    SING N N 11 
MGP PC    O2C    DOUB N N 12 
MGP PC    O3C    SING N N 13 
MGP "C5'" "C4'"  SING N N 14 
MGP "C5'" "H5'"  SING N N 15 
MGP "C5'" "H5'A" SING N N 16 
MGP "C4'" "O4'"  SING N N 17 
MGP "C4'" "C3'"  SING N N 18 
MGP "C4'" "H4'"  SING N N 19 
MGP "O4'" "C1'"  SING N N 20 
MGP "C3'" "O3'"  SING N N 21 
MGP "C3'" "C2'"  SING N N 22 
MGP "C3'" "H3'"  SING N N 23 
MGP "O3'" "HO3'" SING N N 24 
MGP "C2'" "O2'"  SING N N 25 
MGP "C2'" "C1'"  SING N N 26 
MGP "C2'" "H2'"  SING N N 27 
MGP "O2'" "HO2'" SING N N 28 
MGP "C1'" N9     SING N N 29 
MGP "C1'" "H1'"  SING N N 30 
MGP N9    C8     SING N N 31 
MGP N9    C4     SING N N 32 
MGP C8    N7     DOUB N N 33 
MGP C8    H8     SING N N 34 
MGP N7    CM7    SING Y N 35 
MGP N7    C5     SING Y N 36 
MGP CM7   HM7    SING Y N 37 
MGP CM7   HM7A   SING N N 38 
MGP CM7   HM7B   SING N N 39 
MGP C5    C6     SING Y N 40 
MGP C5    C4     DOUB N N 41 
MGP C6    O6     DOUB N N 42 
MGP C6    N1     SING N N 43 
MGP N1    C2     SING N N 44 
MGP N1    HN1    SING Y N 45 
MGP C2    N2     SING N N 46 
MGP C2    N3     DOUB N N 47 
MGP N2    HN2    SING N N 48 
MGP N2    HN2A   SING N N 49 
MGP N3    C4     SING N N 50 
MGP O1A   H16    SING N N 51 
MGP O1B   H17    SING N N 52 
MGP O1C   H18    SING N N 53 
MGP O3C   H19    SING N N 54 
# 
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 
MGP SMILES           ACDLabs              10.04 O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2c[n+](c1c2N=C(N)NC1=O)C)C(O)C3O 
MGP InChI            InChI                1.02b 
InChI=1/C11H18N5O14P3/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/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/p+1/t4-,6-,7-,10-/m1/s1/fC11H19N5O14P3/h14,20-21,23,25H,12H2/q+1 
MGP InChIKey         InChI                1.02b DKVRNHPCAOHRSI-QFQKFUFBDO 
MGP SMILES_CANONICAL CACTVS               3.341 C[n+]1cn([C@@H]2O[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O)c13 
MGP SMILES           CACTVS               3.341 C[n+]1cn([CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)c3N=C(N)NC(=O)c13 
MGP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[n+]1cn(c2c1C(=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 
MGP SMILES           "OpenEye OEToolkits" 1.5.0 C[n+]1cn(c2c1C(=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 
MGP "SYSTEMATIC NAME" ACDLabs              10.04 
;7-methylguanosine 5'-(tetrahydrogen triphosphate)
;
MGP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-7-ium-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate" 
# 
