data_G31
# 
_chem_comp.id                                    G31 
_chem_comp.name                                  "3'-METHYL-2',3'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE" 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C11 H16 N5 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               DG 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1992-07-15 
_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                        345.248 
_chem_comp.one_letter_code                       G 
_chem_comp.three_letter_code                     G31 
_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        1D26 
_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 
G31 O3P    O3P  O 0 1 N Y N 29.669 34.333 20.616 -1.560 -0.953 -4.790 O3P    G31 1  
G31 P      P    P 0 1 N N N 28.361 33.822 20.727 -0.783 0.293  -4.965 P      G31 2  
G31 O1P    O1P  O 0 1 N N N 27.599 33.583 21.950 -1.742 1.445  -5.553 O1P    G31 3  
G31 O2P    O2P  O 0 1 N N N 27.409 34.861 19.903 0.430  0.031  -5.990 O2P    G31 4  
G31 "O5'"  O5*  O 0 1 N N N 28.253 32.505 19.783 -0.192 0.762  -3.542 "O5'"  G31 5  
G31 "C5'"  C5*  C 0 1 N N N 29.318 31.522 19.680 0.645  -0.296 -3.074 "C5'"  G31 6  
G31 "C4'"  C4*  C 0 1 N N S 28.803 30.531 18.625 1.242  0.086  -1.719 "C4'"  G31 7  
G31 "O4'"  O4*  O 0 1 N N N 28.634 31.193 17.404 0.191  0.283  -0.744 "O4'"  G31 8  
G31 "C3'"  C3*  C 0 1 N N S 29.782 29.405 18.383 2.092  -1.071 -1.150 "C3'"  G31 9  
G31 "C2'"  C2*  C 0 1 N N N 29.730 29.184 16.887 1.816  -1.033 0.368  "C2'"  G31 10 
G31 "C1'"  C1*  C 0 1 N N R 29.336 30.526 16.338 0.832  0.145  0.542  "C1'"  G31 11 
G31 N9     N9   N 0 1 Y N N 30.544 31.250 15.913 -0.157 -0.165 1.577  N9     G31 12 
G31 C8     C8   C 0 1 Y N N 31.089 32.397 16.414 -1.362 -0.775 1.384  C8     G31 13 
G31 N7     N7   N 0 1 Y N N 32.181 32.778 15.793 -1.984 -0.893 2.520  N7     G31 14 
G31 C5     C5   C 0 1 Y N N 32.323 31.838 14.773 -1.218 -0.367 3.507  C5     G31 15 
G31 C6     C6   C 0 1 N N N 33.246 31.739 13.707 -1.376 -0.221 4.905  C6     G31 16 
G31 O6     O6   O 0 1 N N N 34.220 32.449 13.471 -2.384 -0.617 5.465  O6     G31 17 
G31 N1     N1   N 0 1 N N N 33.051 30.674 12.853 -0.382 0.368  5.606  N1     G31 18 
G31 C2     C2   C 0 1 N N N 32.003 29.834 13.050 0.740  0.807  4.970  C2     G31 19 
G31 N2     N2   N 0 1 N N N 31.912 28.872 12.113 1.733  1.402  5.707  N2     G31 20 
G31 N3     N3   N 0 1 N N N 31.068 29.868 14.008 0.900  0.677  3.672  N3     G31 21 
G31 C4     C4   C 0 1 Y N N 31.293 30.921 14.815 -0.039 0.098  2.914  C4     G31 22 
G31 C3M    C3M  C 0 1 N N N 29.375 28.206 19.243 3.577  -0.833 -1.432 C3M    G31 23 
G31 H1P    H1P  H 0 1 N N N 26.716 33.238 22.024 -2.074 1.125  -6.403 H1P    G31 24 
G31 H2P    H2P  H 0 1 N N N 26.526 34.516 19.977 0.909  0.866  -6.075 H2P    G31 25 
G31 "H5'1" 1H5* H 0 0 N N N 29.605 31.053 20.650 1.450  -0.465 -3.790 "H5'1" G31 26 
G31 "H5'2" 2H5* H 0 0 N N N 30.321 31.953 19.454 0.056  -1.206 -2.968 "H5'2" G31 27 
G31 "H4'"  H4*  H 0 1 N N N 27.826 30.109 18.957 1.846  0.989  -1.812 "H4'"  G31 28 
G31 "H3'"  H3*  H 0 1 N N N 30.806 29.737 18.672 1.771  -2.023 -1.573 "H3'"  G31 29 
G31 "H2'1" 1H2* H 0 0 N N N 29.067 28.345 16.569 1.357  -1.965 0.697  "H2'1" G31 30 
G31 "H2'2" 2H2* H 0 0 N N N 30.668 28.767 16.451 2.738  -0.845 0.919  "H2'2" G31 31 
G31 "H1'"  H1*  H 0 1 N N N 28.654 30.390 15.467 1.373  1.056  0.796  "H1'"  G31 32 
G31 H8     H8   H 0 1 N N N 30.653 32.952 17.261 -1.743 -1.110 0.430  H8     G31 33 
G31 H1     H1   H 0 1 N N N 33.692 30.518 12.075 -0.468 0.480  6.565  H1     G31 34 
G31 H2N1   1H2N H 0 0 N N N 31.125 28.241 12.261 2.538  1.719  5.269  H2N1   G31 35 
G31 H2N2   2H2N H 0 0 N N N 32.624 28.846 11.383 1.630  1.505  6.666  H2N2   G31 36 
G31 H3M1   1H3M H 0 0 N N N 30.097 27.375 19.065 4.163  -1.642 -0.995 H3M1   G31 37 
G31 H3M2   2H3M H 0 0 N N N 28.318 27.896 19.070 3.743  -0.805 -2.509 H3M2   G31 38 
G31 H3M3   3H3M H 0 0 N N N 29.284 28.467 20.323 3.883  0.115  -0.992 H3M3   G31 39 
# 
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 
G31 O3P   P      DOUB N N 1  
G31 P     O1P    SING N N 2  
G31 P     O2P    SING N N 3  
G31 P     "O5'"  SING N N 4  
G31 O1P   H1P    SING N N 5  
G31 O2P   H2P    SING N N 6  
G31 "O5'" "C5'"  SING N N 7  
G31 "C5'" "C4'"  SING N N 8  
G31 "C5'" "H5'1" SING N N 9  
G31 "C5'" "H5'2" SING N N 10 
G31 "C4'" "O4'"  SING N N 11 
G31 "C4'" "C3'"  SING N N 12 
G31 "C4'" "H4'"  SING N N 13 
G31 "O4'" "C1'"  SING N N 14 
G31 "C3'" "C2'"  SING N N 15 
G31 "C3'" C3M    SING N N 16 
G31 "C3'" "H3'"  SING N N 17 
G31 "C2'" "C1'"  SING N N 18 
G31 "C2'" "H2'1" SING N N 19 
G31 "C2'" "H2'2" SING N N 20 
G31 "C1'" N9     SING N N 21 
G31 "C1'" "H1'"  SING N N 22 
G31 N9    C8     SING Y N 23 
G31 N9    C4     SING Y N 24 
G31 C8    N7     DOUB Y N 25 
G31 C8    H8     SING N N 26 
G31 N7    C5     SING Y N 27 
G31 C5    C6     SING N N 28 
G31 C5    C4     DOUB Y N 29 
G31 C6    O6     DOUB N N 30 
G31 C6    N1     SING N N 31 
G31 N1    C2     SING N N 32 
G31 N1    H1     SING N N 33 
G31 C2    N2     SING N N 34 
G31 C2    N3     DOUB N N 35 
G31 N2    H2N1   SING N N 36 
G31 N2    H2N2   SING N N 37 
G31 N3    C4     SING N N 38 
G31 C3M   H3M1   SING N N 39 
G31 C3M   H3M2   SING N N 40 
G31 C3M   H3M3   SING N N 41 
# 
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 
G31 SMILES           ACDLabs              10.04 "O=C1c2ncn(c2N=C(N)N1)C3OC(C(C3)C)COP(=O)(O)O"                                                                                                                            
G31 InChI            InChI                1.02b "InChI=1/C11H16N5O6P/c1-5-2-7(22-6(5)3-21-23(18,19)20)16-4-13-8-9(16)14-11(12)15-10(8)17/h4-7H,2-3H2,1H3,(H2,18,19,20)(H3,12,14,15,17)/t5-,6+,7+/m0/s1/f/h15,18-19H,12H2" 
G31 InChIKey         InChI                1.02b VFWJQBRJIASDIP-LKUFEYNWDR                                                                                                                                                 
G31 SMILES_CANONICAL CACTVS               3.341 "C[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)N"                                                                                                              
G31 SMILES           CACTVS               3.341 "C[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)N"                                                                                                                   
G31 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n2cnc3c2N=C(NC3=O)N"                                                                                                                  
G31 SMILES           "OpenEye OEToolkits" 1.5.0 "CC1CC(OC1COP(=O)(O)O)n2cnc3c2N=C(NC3=O)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 
G31 "SYSTEMATIC NAME" ACDLabs              10.04 
;2',3'-dideoxy-3'-methylguanosine 5'-(dihydrogen phosphate)
;
G31 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-methyl-oxolan-2-yl]methyl dihydrogen phosphate" 
# 
