data_1MG
# 
_chem_comp.id                                    1MG 
_chem_comp.name                                  "1N-METHYLGUANOSINE-5'-MONOPHOSPHATE" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C11 H16 N5 O8 P" 
_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                    2009-01-07 
_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                        377.247 
_chem_comp.one_letter_code                       G 
_chem_comp.three_letter_code                     1MG 
_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        1YFG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
1MG P      P    P 0 1 N N N -0.051 32.510 -23.662 -0.962 0.298  -5.256 P      1MG 1  
1MG OP1    O1P  O 0 1 N N N 0.569  32.795 -22.311 -1.637 -1.008 -5.094 OP1    1MG 2  
1MG OP2    O2P  O 0 1 N N N -1.365 31.909 -23.731 -2.013 1.379  -5.821 OP2    1MG 3  
1MG OP3    O3P  O 0 1 N Y N 0.989  31.436 -24.236 0.260  0.146  -6.293 OP3    1MG 4  
1MG "O5'"  O5*  O 0 1 N N N 0.108  33.751 -24.618 -0.399 0.792  -3.831 "O5'"  1MG 5  
1MG "C5'"  C5*  C 0 1 N N N 1.370  34.479 -24.550 0.523  -0.203 -3.384 "C5'"  1MG 6  
1MG "C4'"  C4*  C 0 1 N N R 0.972  35.937 -24.782 1.098  0.207  -2.027 "C4'"  1MG 7  
1MG "O4'"  O4*  O 0 1 N N N 0.512  36.065 -26.120 0.045  0.306  -1.044 "O4'"  1MG 8  
1MG "C3'"  C3*  C 0 1 N N S -0.165 36.410 -23.867 2.041  -0.890 -1.485 "C3'"  1MG 9  
1MG "O3'"  O3*  O 0 1 N N N -0.028 37.788 -23.499 3.404  -0.560 -1.760 "O3'"  1MG 10 
1MG "C2'"  C2*  C 0 1 N N R -1.393 36.173 -24.741 1.779  -0.892 0.038  "C2'"  1MG 11 
1MG "O2'"  O2*  O 0 1 N N N -2.411 37.070 -24.345 2.973  -0.566 0.752  "O2'"  1MG 12 
1MG "C1'"  C1*  C 0 1 N N R -0.819 36.538 -26.106 0.707  0.201  0.234  "C1'"  1MG 13 
1MG N9     N9   N 0 1 Y N N -1.711 36.154 -27.171 -0.247 -0.198 1.271  N9     1MG 14 
1MG C8     C8   C 0 1 Y N N -2.962 35.582 -27.076 -1.387 -0.923 1.082  C8     1MG 15 
1MG N7     N7   N 0 1 Y N N -3.542 35.366 -28.236 -1.995 -1.095 2.219  N7     1MG 16 
1MG C5     C5   C 0 1 Y N N -2.616 35.829 -29.151 -1.283 -0.493 3.203  C5     1MG 17 
1MG C6     C6   C 0 1 N N N -2.638 35.868 -30.571 -1.453 -0.360 4.601  C6     1MG 18 
1MG O6     O6   O 0 1 N N N -3.559 35.474 -31.295 -2.415 -0.854 5.164  O6     1MG 19 
1MG N1     N1   N 0 1 N N N -1.512 36.400 -31.145 -0.523 0.329  5.298  N1     1MG 20 
1MG CM1    CM1  C 0 1 N N N -1.461 36.488 -32.578 -0.669 0.491  6.746  CM1    1MG 21 
1MG C2     C2   C 0 1 N N N -0.466 36.853 -30.407 0.552  0.871  4.660  C2     1MG 22 
1MG N2     N2   N 0 1 N N N 0.569  37.345 -31.117 1.483  1.563  5.393  N2     1MG 23 
1MG N3     N3   N 0 1 N N N -0.381 36.843 -29.083 0.723  0.751  3.362  N3     1MG 24 
1MG C4     C4   C 0 1 Y N N -1.495 36.311 -28.523 -0.158 0.086  2.607  C4     1MG 25 
1MG HOP2   2HOP H 0 0 N N N -1.754 31.730 -24.579 -2.325 1.046  -6.674 HOP2   1MG 26 
1MG HOP3   3HOP H 0 0 N N N 0.599  31.257 -25.084 0.671  1.018  -6.369 HOP3   1MG 27 
1MG "H5'"  1H5* H 0 1 N N N 1.948  34.306 -23.612 1.333  -0.298 -4.108 "H5'"  1MG 28 
1MG "H5''" 2H5* H 0 0 N N N 2.154  34.102 -25.247 0.008  -1.158 -3.287 "H5''" 1MG 29 
1MG "H4'"  H4*  H 0 1 N N N 1.872  36.558 -24.565 1.629  1.155  -2.111 "H4'"  1MG 30 
1MG "H3'"  H3*  H 0 1 N N N -0.199 35.876 -22.888 1.788  -1.858 -1.919 "H3'"  1MG 31 
1MG "HO3'" *HO3 H 0 0 N Y N -0.732 38.080 -22.932 3.943  -1.278 -1.401 "HO3'" 1MG 32 
1MG "H2'"  H2*  H 0 1 N N N -1.848 35.156 -24.699 1.396  -1.862 0.359  "H2'"  1MG 33 
1MG "HO2'" *HO2 H 0 0 N N N -3.175 36.922 -24.889 3.621  -1.253 0.541  "HO2'" 1MG 34 
1MG "H1'"  H1*  H 0 1 N N N -0.749 37.634 -26.296 1.176  1.149  0.498  "H1'"  1MG 35 
1MG H8     H8   H 0 1 N N N -3.466 35.314 -26.132 -1.734 -1.298 0.130  H8     1MG 36 
1MG HM11   1HM1 H 0 0 N N N -0.545 36.920 -33.044 0.142  -0.029 7.254  HM11   1MG 37 
1MG HM12   2HM1 H 0 0 N N N -1.650 35.478 -33.012 -0.634 1.551  6.999  HM12   1MG 38 
1MG HM13   3HM1 H 0 0 N N N -2.354 37.046 -32.941 -1.624 0.073  7.064  HM13   1MG 39 
1MG HN21   1HN2 H 0 0 N N N 1.354  37.685 -30.562 2.208  2.025  4.945  HN21   1MG 40 
1MG HN22   2HN2 H 0 0 N N N 0.243  38.075 -31.749 1.416  1.589  6.361  HN22   1MG 41 
# 
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 
1MG P     OP1    DOUB N N 1  
1MG P     OP2    SING N N 2  
1MG P     OP3    SING N N 3  
1MG P     "O5'"  SING N N 4  
1MG OP2   HOP2   SING N N 5  
1MG OP3   HOP3   SING N N 6  
1MG "O5'" "C5'"  SING N N 7  
1MG "C5'" "C4'"  SING N N 8  
1MG "C5'" "H5'"  SING N N 9  
1MG "C5'" "H5''" SING N N 10 
1MG "C4'" "O4'"  SING N N 11 
1MG "C4'" "C3'"  SING N N 12 
1MG "C4'" "H4'"  SING N N 13 
1MG "O4'" "C1'"  SING N N 14 
1MG "C3'" "O3'"  SING N N 15 
1MG "C3'" "C2'"  SING N N 16 
1MG "C3'" "H3'"  SING N N 17 
1MG "O3'" "HO3'" SING N N 18 
1MG "C2'" "O2'"  SING N N 19 
1MG "C2'" "C1'"  SING N N 20 
1MG "C2'" "H2'"  SING N N 21 
1MG "O2'" "HO2'" SING N N 22 
1MG "C1'" N9     SING N N 23 
1MG "C1'" "H1'"  SING N N 24 
1MG N9    C8     SING Y N 25 
1MG N9    C4     SING Y N 26 
1MG C8    N7     DOUB Y N 27 
1MG C8    H8     SING N N 28 
1MG N7    C5     SING Y N 29 
1MG C5    C6     SING N N 30 
1MG C5    C4     DOUB Y N 31 
1MG C6    O6     DOUB N N 32 
1MG C6    N1     SING N N 33 
1MG N1    CM1    SING N N 34 
1MG N1    C2     SING N N 35 
1MG CM1   HM11   SING N N 36 
1MG CM1   HM12   SING N N 37 
1MG CM1   HM13   SING N N 38 
1MG C2    N2     SING N N 39 
1MG C2    N3     DOUB N N 40 
1MG N2    HN21   SING N N 41 
1MG N2    HN22   SING N N 42 
1MG N3    C4     SING N N 43 
# 
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 
1MG SMILES           ACDLabs              10.04 "O=C1c2ncn(c2N=C(N)N1C)C3OC(C(O)C3O)COP(=O)(O)O"                                                                                                                                       
1MG InChI            InChI                1.02b "InChI=1/C11H16N5O8P/c1-15-9(19)5-8(14-11(15)12)16(3-13-5)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H2,12,14)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1/f/h20-21H,12H2" 
1MG InChIKey         InChI                1.02b RQNAZTAAOUHEIL-JRLCYHPRDY                                                                                                                                                              
1MG SMILES_CANONICAL CACTVS               3.341 "CN1C(=Nc2n(cnc2C1=O)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)N"                                                                                                                   
1MG SMILES           CACTVS               3.341 "CN1C(=Nc2n(cnc2C1=O)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)N"                                                                                                                         
1MG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN1C(=O)c2c(n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C1N"                                                                                                                 
1MG SMILES           "OpenEye OEToolkits" 1.5.0 "CN1C(=O)c2c(n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N=C1N"                                                                                                                                   
# 
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 
1MG "SYSTEMATIC NAME" ACDLabs              10.04 
;1-methylguanosine 5'-(dihydrogen phosphate)
;
1MG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(2-amino-1-methyl-6-oxo-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate" 
# 
