data_G1G
# 
_chem_comp.id                                    G1G 
_chem_comp.name                                  "7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-(2'-O-METHYL)-GUANOSINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H32 N10 O18 P3" 
_chem_comp.mon_nstd_parent_comp_id               G 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2007-04-03 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        817.467 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G1G 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_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                  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 
G1G O36  O36  O 0 1 N N N 0.537  85.877 29.420 -4.700 -4.232 -3.462 O36  G1G 1  
G1G C36  C36  C 0 1 N N N -0.650 85.913 28.986 -3.762 -4.059 -2.695 C36  G1G 2  
G1G N31  N31  N 0 1 N N N -1.683 85.451 29.745 -2.914 -5.063 -2.209 N31  G1G 3  
G1G C32  C32  C 0 1 N N N -2.977 85.482 29.301 -1.830 -4.859 -1.321 C32  G1G 4  
G1G N32  N32  N 0 1 N N N -3.974 85.018 30.101 -1.134 -5.988 -0.977 N32  G1G 5  
G1G N33  N33  N 0 1 N N N -3.255 85.965 28.067 -1.509 -3.671 -0.855 N33  G1G 6  
G1G C35  C35  C 0 1 Y N N -0.914 86.422 27.731 -3.386 -2.775 -2.169 C35  G1G 7  
G1G C34  C34  C 0 1 Y N N -2.229 86.435 27.289 -2.316 -2.688 -1.312 C34  G1G 8  
G1G N37  N37  N 0 1 Y N N -0.142 86.939 26.739 -3.958 -1.559 -2.400 N37  G1G 9  
G1G C38  C38  C 0 1 Y N N -0.953 87.266 25.710 -3.233 -0.726 -1.680 C38  G1G 10 
G1G N39  N39  N 0 1 Y N N -2.219 86.954 26.062 -2.223 -1.363 -1.000 N39  G1G 11 
G1G C41  C41  C 0 1 N N R -3.466 87.174 25.310 -1.246 -0.727 -0.118 C41  G1G 12 
G1G O44  O44  O 0 1 N N N -3.694 86.250 24.250 -1.854 0.394  0.552  O44  G1G 13 
G1G C42  C42  C 0 1 N N R -3.458 88.541 24.624 -0.025 -0.178 -0.839 C42  G1G 14 
G1G C46  C46  C 0 1 N N N -2.684 90.755 25.110 2.152  -0.634 -1.601 C46  G1G 15 
G1G O42  O42  O 0 1 N N N -3.745 89.615 25.524 0.953  -1.175 -1.054 O42  G1G 16 
G1G C43  C43  C 0 1 N N R -4.525 88.351 23.567 0.431  0.903  0.121  C43  G1G 17 
G1G O43  O43  O 0 1 N N N -5.814 88.520 24.168 1.120  0.305  1.219  O43  G1G 18 
G1G C44  C44  C 0 1 N N R -4.368 86.892 23.159 -0.893 1.472  0.622  C44  G1G 19 
G1G C45  C45  C 0 1 N N N -3.478 86.717 21.941 -1.403 2.626  -0.230 C45  G1G 20 
G1G O45  O45  O 0 1 N N N -4.068 87.279 20.776 -2.636 3.081  0.300  O45  G1G 21 
G1G PA   PA   P 0 1 N N R -4.355 86.452 19.417 -3.384 4.312  -0.437 PA   G1G 22 
G1G O1A  O1A  O 0 1 N N N -4.970 87.468 18.483 -2.611 5.597  -0.506 O1A  G1G 23 
G1G O2A  O2A  O 0 1 N N N -3.124 85.706 18.976 -3.791 3.693  -1.875 O2A  G1G 24 
G1G O1B  O1B  O 0 1 N N N -5.458 85.349 19.901 -4.785 4.369  0.365  O1B  G1G 25 
G1G PB   PB   P 0 1 N N R -5.829 84.048 19.050 -5.110 4.744  1.901  PB   G1G 26 
G1G O2B  O2B  O 0 1 N N N -5.357 84.174 17.619 -6.560 4.683  2.281  O2B  G1G 27 
G1G O3B  O3B  O 0 1 N N N -7.285 83.689 19.266 -4.422 6.196  2.087  O3B  G1G 28 
G1G O3A  O3A  O 0 1 N N N -5.053 82.776 19.687 -4.150 3.762  2.751  O3A  G1G 29 
G1G PG   PG   P 0 1 N N S -4.369 82.492 21.141 -3.828 3.661  4.331  PG   G1G 30 
G1G O1G  O1G  O 0 1 N N N -3.065 83.242 21.247 -5.248 3.209  4.963  O1G  G1G 31 
G1G O2G  O2G  O 0 1 N N N -4.335 80.973 21.118 -3.232 4.895  4.941  O2G  G1G 32 
G1G O25  O25  O 0 1 N N N -5.369 83.027 22.296 -2.921 2.326  4.449  O25  G1G 33 
G1G C25  C25  C 0 1 N N N -6.529 82.282 22.705 -3.416 1.120  3.897  C25  G1G 34 
G1G C24  C24  C 0 1 N N R -6.643 82.359 24.236 -2.397 0.013  4.129  C24  G1G 35 
G1G C23  C23  C 0 1 N N S -6.645 83.787 24.794 -2.847 -1.335 3.577  C23  G1G 36 
G1G O23  O23  O 0 1 N N N -7.947 84.369 24.762 -1.692 -2.125 3.291  O23  G1G 37 
G1G C22  C22  C 0 1 N N R -6.139 83.610 26.214 -3.588 -1.932 4.755  C22  G1G 38 
G1G O22  O22  O 0 1 N N N -7.195 83.130 27.068 -3.674 -3.341 4.702  O22  G1G 39 
G1G O24  O24  O 0 1 N N N -5.503 81.752 24.836 -2.234 -0.165 5.554  O24  G1G 40 
G1G C21  C21  C 0 1 N N R -5.137 82.482 26.019 -2.741 -1.462 5.925  C21  G1G 41 
G1G N19  N19  N 1 1 Y N N -3.716 82.908 25.765 -3.499 -1.390 7.173  N19  G1G 42 
G1G C14  C14  C 0 1 Y N N -2.773 82.791 26.681 -3.587 -2.393 8.125  C14  G1G 43 
G1G N13  N13  N 0 1 N N N -2.826 82.350 27.962 -3.001 -3.618 8.089  N13  G1G 44 
G1G C12  C12  C 0 1 N N N -1.692 82.330 28.684 -3.282 -4.340 9.149  C12  G1G 45 
G1G N12  N12  N 0 1 N N N -1.778 81.887 29.953 -2.788 -5.609 9.309  N12  G1G 46 
G1G N11  N11  N 0 1 N N N -0.508 82.743 28.166 -4.103 -3.883 10.202 N11  G1G 47 
G1G C18  C18  C 0 1 Y N N -3.152 83.371 24.632 -4.219 -0.331 7.572  C18  G1G 48 
G1G N17  N17  N 0 1 Y N N -1.832 83.588 24.844 -4.769 -0.625 8.754  N17  G1G 49 
G1G C37  C37  C 0 1 N N N -0.895 84.115 23.816 -5.620 0.273  9.508  C37  G1G 50 
G1G C15  C15  C 0 1 Y N N -1.583 83.214 26.122 -4.397 -1.895 9.124  C15  G1G 51 
G1G C16  C16  C 0 1 N N N -0.410 83.185 26.900 -4.732 -2.631 10.289 C16  G1G 52 
G1G O16  O16  O 0 1 N N N 0.714  83.539 26.477 -5.434 -2.308 11.243 O16  G1G 53 
G1G HN31 HN31 H 0 0 N N N -1.490 85.079 30.653 -3.091 -6.014 -2.518 HN31 G1G 54 
G1G H321 1H32 H 0 0 N N N -3.591 84.699 30.968 -0.143 -5.934 -0.931 H321 G1G 55 
G1G H322 2H32 H 0 0 N N N -4.944 84.999 29.859 -1.646 -6.818 -0.786 H322 G1G 56 
G1G H38  H38  H 0 1 N N N -0.644 87.701 24.771 -3.388 0.343  -1.610 H38  G1G 57 
G1G H41  H41  H 0 1 N N N -4.246 87.066 26.078 -0.989 -1.490 0.625  H41  G1G 58 
G1G H42  H42  H 0 1 N N N -2.478 88.830 24.216 -0.301 0.262  -1.805 H42  G1G 59 
G1G H461 1H46 H 0 0 N N N -2.442 91.369 25.990 2.244  -0.934 -2.647 H461 G1G 60 
G1G H462 2H46 H 0 0 N N N -1.767 90.281 24.730 3.010  -0.997 -1.029 H462 G1G 61 
G1G H463 3H46 H 0 0 N N N -3.119 91.393 24.327 2.110  0.456  -1.539 H463 G1G 62 
G1G H43  H43  H 0 1 N N N -4.434 89.056 22.728 1.100  1.641  -0.330 H43  G1G 63 
G1G HO43 HO43 H 0 0 N N N -5.721 88.557 25.113 1.985  0.739  1.268  HO43 G1G 64 
G1G H44  H44  H 0 1 N N N -5.360 86.481 22.923 -0.832 1.793  1.667  H44  G1G 65 
G1G H451 1H45 H 0 0 N N N -2.518 87.220 22.129 -1.563 2.300  -1.262 H451 G1G 66 
G1G H452 2H45 H 0 0 N N N -3.335 85.640 21.770 -0.689 3.454  -0.223 H452 G1G 67 
G1G HO2A HO2A H 0 0 N N N -3.167 85.549 18.040 -3.104 3.620  -2.571 HO2A G1G 68 
G1G HO3B HO3B H 0 0 N N N -7.458 83.614 20.197 -4.887 6.989  1.743  HO3B G1G 69 
G1G HO1G HO1G H 0 0 N N N -2.718 83.400 20.377 -5.949 3.884  5.085  HO1G G1G 70 
G1G H251 1H25 H 0 0 N N N -7.430 82.711 22.242 -4.366 0.874  4.381  H251 G1G 71 
G1G H252 2H25 H 0 0 N N N -6.434 81.233 22.387 -3.588 1.266  2.826  H252 G1G 72 
G1G H24  H24  H 0 1 N N N -7.597 81.862 24.466 -1.429 0.321  3.721  H24  G1G 73 
G1G H23  H23  H 0 1 N N N -6.023 84.476 24.203 -3.443 -1.275 2.663  H23  G1G 74 
G1G HO23 HO23 H 0 0 N N N -8.258 84.498 25.650 -1.803 -2.957 3.774  HO23 G1G 75 
G1G H22  H22  H 0 1 N N N -5.746 84.532 26.667 -4.601 -1.518 4.821  H22  G1G 76 
G1G HO22 HO22 H 0 0 N N N -6.864 83.024 27.952 -4.019 -3.643 5.561  HO22 G1G 77 
G1G H21  H21  H 0 1 N N N -5.171 81.918 26.963 -1.891 -2.127 6.114  H21  G1G 78 
G1G H121 1H12 H 0 0 N N N -2.719 81.627 30.169 -1.907 -5.825 8.903  H121 G1G 79 
G1G H122 2H12 H 0 0 N N N -1.009 81.826 30.589 -3.329 -6.263 9.824  H122 G1G 80 
G1G HN11 HN11 H 0 0 N N N 0.311  82.718 28.739 -4.255 -4.525 10.975 HN11 G1G 81 
G1G H18  H18  H 0 1 N N N -3.671 83.542 23.701 -4.333 0.595  7.031  H18  G1G 82 
G1G H371 1H37 H 0 0 N N N -1.430 84.245 22.864 -6.274 0.790  8.802  H371 G1G 83 
G1G H372 2H37 H 0 0 N N N -0.495 85.085 24.147 -6.212 -0.303 10.226 H372 G1G 84 
G1G H373 3H37 H 0 0 N N N -0.067 83.405 23.677 -4.998 0.990  10.051 H373 G1G 85 
# 
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 
G1G O36 C36  DOUB N N 1  
G1G C36 C35  SING N N 2  
G1G C36 N31  SING N N 3  
G1G N31 C32  SING N N 4  
G1G N31 HN31 SING N N 5  
G1G C32 N33  DOUB N N 6  
G1G C32 N32  SING N N 7  
G1G N32 H321 SING N N 8  
G1G N32 H322 SING N N 9  
G1G N33 C34  SING N N 10 
G1G C35 N37  SING Y N 11 
G1G C35 C34  DOUB Y N 12 
G1G C34 N39  SING Y N 13 
G1G N37 C38  DOUB Y N 14 
G1G C38 N39  SING Y N 15 
G1G C38 H38  SING N N 16 
G1G N39 C41  SING N N 17 
G1G C41 O44  SING N N 18 
G1G C41 C42  SING N N 19 
G1G C41 H41  SING N N 20 
G1G O44 C44  SING N N 21 
G1G C42 C43  SING N N 22 
G1G C42 O42  SING N N 23 
G1G C42 H42  SING N N 24 
G1G C46 O42  SING N N 25 
G1G C46 H461 SING N N 26 
G1G C46 H462 SING N N 27 
G1G C46 H463 SING N N 28 
G1G C43 C44  SING N N 29 
G1G C43 O43  SING N N 30 
G1G C43 H43  SING N N 31 
G1G O43 HO43 SING N N 32 
G1G C44 C45  SING N N 33 
G1G C44 H44  SING N N 34 
G1G C45 O45  SING N N 35 
G1G C45 H451 SING N N 36 
G1G C45 H452 SING N N 37 
G1G O45 PA   SING N N 38 
G1G PA  O1A  DOUB N N 39 
G1G PA  O2A  SING N N 40 
G1G PA  O1B  SING N N 41 
G1G O2A HO2A SING N N 42 
G1G O1B PB   SING N N 43 
G1G PB  O2B  DOUB N N 44 
G1G PB  O3B  SING N N 45 
G1G PB  O3A  SING N N 46 
G1G O3B HO3B SING N N 47 
G1G O3A PG   SING N N 48 
G1G PG  O2G  DOUB N N 49 
G1G PG  O1G  SING N N 50 
G1G PG  O25  SING N N 51 
G1G O1G HO1G SING N N 52 
G1G O25 C25  SING N N 53 
G1G C25 C24  SING N N 54 
G1G C25 H251 SING N N 55 
G1G C25 H252 SING N N 56 
G1G C24 C23  SING N N 57 
G1G C24 O24  SING N N 58 
G1G C24 H24  SING N N 59 
G1G C23 O23  SING N N 60 
G1G C23 C22  SING N N 61 
G1G C23 H23  SING N N 62 
G1G O23 HO23 SING N N 63 
G1G C22 C21  SING N N 64 
G1G C22 O22  SING N N 65 
G1G C22 H22  SING N N 66 
G1G O22 HO22 SING N N 67 
G1G O24 C21  SING N N 68 
G1G C21 N19  SING N N 69 
G1G C21 H21  SING N N 70 
G1G N19 C18  DOUB Y N 71 
G1G N19 C14  SING Y N 72 
G1G C14 C15  DOUB Y N 73 
G1G C14 N13  SING N N 74 
G1G N13 C12  DOUB N N 75 
G1G C12 N11  SING N N 76 
G1G C12 N12  SING N N 77 
G1G N12 H121 SING N N 78 
G1G N12 H122 SING N N 79 
G1G N11 C16  SING N N 80 
G1G N11 HN11 SING N N 81 
G1G C18 N17  SING Y N 82 
G1G C18 H18  SING N N 83 
G1G N17 C37  SING N N 84 
G1G N17 C15  SING Y N 85 
G1G C37 H371 SING N N 86 
G1G C37 H372 SING N N 87 
G1G C37 H373 SING N N 88 
G1G C15 C16  SING N N 89 
G1G C16 O16  DOUB N N 90 
# 
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 
G1G SMILES           ACDLabs              10.04 O=C1NC(=Nc2c1n(c[n+]2C3OC(C(O)C3O)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c5N=C(N)NC4=O)C(OC)C6O)C)N 
G1G InChI            InChI                1.02b 
;InChI=1/C22H31N10O18P3/c1-30-6-32(16-10(30)18(37)29-22(24)27-16)19-13(35)11(33)7(47-19)3-45-51(38,39)49-53(42,43)50-52(40,41)46-4-8-12(34)14(44-2)20(48-8)31-5-25-9-15(31)26-21(23)28-17(9)36/h5-8,11-14,19-20,33-35H,3-4H2,1-2H3,(H8-,23,24,26,27,28,29,36,37,38,39,40,41,42,43)/p+1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1/fC22H32N10O18P3/h28-29,38,40,42H,23-24H2/q+1
;
G1G InChIKey         InChI                1.02b CUWKXCJRSKNYSN-REFIGQQRDK 
G1G SMILES_CANONICAL CACTVS               3.341 CO[C@@H]1[C@H](O)[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]3cn(C)c4C(=O)NC(=Nc34)N)O[C@H]1n5cnc6C(=O)NC(=Nc56)N 
G1G SMILES           CACTVS               3.341 CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)[n+]3cn(C)c4C(=O)NC(=Nc34)N)O[CH]1n5cnc6C(=O)NC(=Nc56)N 
G1G SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1c[n+](c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5N=C(NC6=O)N)OC)O)O)O 
G1G SMILES           "OpenEye OEToolkits" 1.5.0 Cn1c[n+](c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5N=C(NC6=O)N)OC)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 
G1G "SYSTEMATIC NAME" ACDLabs              10.04 
;2-amino-9-[(2R,3R,4S,5R)-5-({[(S)-{[(R)-{[(R)-{[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3-hydroxy-4-methoxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]-7-methyl-6-oxo-6,7-dihydro-1H-purin-9-ium (non-preferred name)
;
G1G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxy-oxolan-2-yl]methyl hydrogen phosphate" 
# 
