data_CG1
# 
_chem_comp.id                                    CG1 
_chem_comp.name                                  "5'-O-[(R)-hydroxy(methoxy)phosphoryl]guanosine" 
_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                     2008-03-26 
_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                     CG1 
_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        1F6U 
_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 
CG1 OP3    OP3    O 0 1 N N N -42.627 -6.410  3.043  -5.354 1.555  -1.112 OP3    CG1 1  
CG1 P      P      P 0 1 N N R -41.555 -6.296  1.861  -4.864 0.526  0.026  P      CG1 2  
CG1 OP1    OP1    O 0 1 N N N -40.306 -6.988  2.251  -5.959 -0.641 0.201  OP1    CG1 3  
CG1 OP2    OP2    O 0 1 N N N -41.446 -4.886  1.422  -4.703 1.248  1.308  OP2    CG1 4  
CG1 "O5'"  "O5'"  O 0 1 N N N -42.234 -7.131  0.677  -3.455 -0.121 -0.406 "O5'"  CG1 5  
CG1 "C5'"  "C5'"  C 0 1 N N N -41.913 -8.509  0.502  -2.708 -0.996 0.441  "C5'"  CG1 6  
CG1 "C4'"  "C4'"  C 0 1 N N R -43.001 -9.199  -0.291 -1.425 -1.426 -0.273 "C4'"  CG1 7  
CG1 "O4'"  "O4'"  O 0 1 N N N -43.986 -9.352  0.287  -0.560 -0.292 -0.449 "O4'"  CG1 8  
CG1 "C3'"  "C3'"  C 0 1 N N S -43.439 -8.448  -1.545 -0.665 -2.453 0.588  "C3'"  CG1 9  
CG1 "O3'"  "O3'"  O 0 1 N N N -42.616 -8.836  -2.642 -0.524 -3.689 -0.116 "O3'"  CG1 10 
CG1 "C2'"  "C2'"  C 0 1 N N R -44.873 -8.845  -1.764 0.719  -1.800 0.824  "C2'"  CG1 11 
CG1 "O2'"  "O2'"  O 0 1 N N N -44.783 -9.760  -2.833 1.765  -2.768 0.720  "O2'"  CG1 12 
CG1 "C1'"  "C1'"  C 0 1 N N R -45.209 -9.456  -0.407 0.796  -0.774 -0.336 "C1'"  CG1 13 
CG1 N9     N9     N 0 1 Y N N -46.291 -8.746  0.309  1.707  0.321  0.005  N9     CG1 14 
CG1 C8     C8     C 0 1 Y N N -46.173 -7.657  1.098  1.356  1.524  0.546  C8     CG1 15 
CG1 N7     N7     N 0 1 Y N N -47.339 -7.258  1.596  2.417  2.257  0.718  N7     CG1 16 
CG1 C5     C5     C 0 1 Y N N -48.240 -8.153  1.084  3.509  1.571  0.299  C5     CG1 17 
CG1 C6     C6     C 0 1 N N N -49.638 -8.266  1.240  4.893  1.858  0.248  C6     CG1 18 
CG1 O6     O6     O 0 1 N N N -50.343 -7.519  1.917  5.323  2.930  0.638  O6     CG1 19 
CG1 N1     N1     N 0 1 N N N -50.261 -9.286  0.588  5.726  0.915  -0.245 N1     CG1 20 
CG1 C2     C2     C 0 1 N N N -49.511 -10.123 -0.165 5.234  -0.280 -0.678 C2     CG1 21 
CG1 N2     N2     N 0 1 N N N -50.262 -11.062 -0.735 6.104  -1.219 -1.173 N2     CG1 22 
CG1 N3     N3     N 0 1 N N N -48.183 -10.110 -0.383 3.950  -0.559 -0.636 N3     CG1 23 
CG1 C4     C4     C 0 1 Y N N -47.621 -9.071  0.295  3.066  0.324  -0.156 C4     CG1 24 
CG1 "H5'"  "H5'"  H 0 1 N N N -41.827 -8.987  1.489  -2.452 -0.476 1.365  "H5'"  CG1 25 
CG1 "H5'A" "H5'A" H 0 0 N N N -40.960 -8.594  -0.040 -3.307 -1.876 0.674  "H5'A" CG1 26 
CG1 "H4'"  "H4'"  H 0 1 N N N -42.507 -10.152 -0.529 -1.669 -1.860 -1.243 "H4'"  CG1 27 
CG1 "H3'"  "H3'"  H 0 1 N N N -43.345 -7.357  -1.446 -1.179 -2.612 1.536  "H3'"  CG1 28 
CG1 "H2'"  "H2'"  H 0 1 N N N -45.634 -8.096  -2.028 0.751  -1.297 1.791  "H2'"  CG1 29 
CG1 C      C      C 0 1 N N N -42.246 -6.103  4.383  -6.520 2.369  -0.975 C      CG1 30 
CG1 HOP1   HOP1   H 0 0 N N N -39.771 -7.136  1.480  -6.116 -1.156 -0.602 HOP1   CG1 31 
CG1 "HO3'" "HO3'" H 0 0 N N N -43.149 -8.922  -3.423 -0.052 -4.372 0.380  "HO3'" CG1 32 
CG1 "HO2'" "HO2'" H 0 0 N N N -44.763 -9.285  -3.656 1.706  -3.482 1.369  "HO2'" CG1 33 
CG1 "H1'"  "H1'"  H 0 1 N N N -45.592 -10.483 -0.500 1.109  -1.262 -1.259 "H1'"  CG1 34 
CG1 H8     H8     H 0 1 N N N -45.234 -7.164  1.302  0.348  1.823  0.794  H8     CG1 35 
CG1 HN1    HN1    H 0 1 N N N -51.250 -9.413  0.664  6.679  1.090  -0.290 HN1    CG1 36 
CG1 HN2    HN2    H 0 1 N N N -49.676 -11.660 -1.282 7.054  -1.027 -1.211 HN2    CG1 37 
CG1 HN2A   HN2A   H 0 0 N N N -51.252 -11.155 -0.633 5.768  -2.073 -1.485 HN2A   CG1 38 
CG1 H      H      H 0 1 N N N -41.151 -6.024  4.444  -7.395 1.732  -0.845 H      CG1 39 
CG1 HA     HA     H 0 1 N N N -42.700 -5.147  4.683  -6.411 3.018  -0.106 HA     CG1 40 
CG1 HB     HB     H 0 1 N N N -42.594 -6.901  5.055  -6.644 2.979  -1.870 HB     CG1 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 
CG1 P      OP3    SING N N 1  
CG1 OP3    C      SING N N 2  
CG1 "O5'"  P      SING N N 3  
CG1 OP2    P      DOUB N N 4  
CG1 P      OP1    SING N N 5  
CG1 OP1    HOP1   SING N N 6  
CG1 "C5'"  "O5'"  SING N N 7  
CG1 "C4'"  "C5'"  SING N N 8  
CG1 "H5'A" "C5'"  SING N N 9  
CG1 "C5'"  "H5'"  SING N N 10 
CG1 "C3'"  "C4'"  SING N N 11 
CG1 "H4'"  "C4'"  SING N N 12 
CG1 "C4'"  "O4'"  SING N N 13 
CG1 "C1'"  "O4'"  SING N N 14 
CG1 "O3'"  "C3'"  SING N N 15 
CG1 "C2'"  "C3'"  SING N N 16 
CG1 "C3'"  "H3'"  SING N N 17 
CG1 "O3'"  "HO3'" SING N N 18 
CG1 "O2'"  "C2'"  SING N N 19 
CG1 "H2'"  "C2'"  SING N N 20 
CG1 "C2'"  "C1'"  SING N N 21 
CG1 "O2'"  "HO2'" SING Y N 22 
CG1 "C1'"  N9     SING Y N 23 
CG1 "C1'"  "H1'"  SING N N 24 
CG1 C4     N9     SING Y N 25 
CG1 N9     C8     SING N N 26 
CG1 C8     N7     DOUB N N 27 
CG1 C8     H8     SING N N 28 
CG1 C5     N7     SING N N 29 
CG1 C4     C5     DOUB N N 30 
CG1 C5     C6     SING N N 31 
CG1 N1     C6     SING N N 32 
CG1 C6     O6     DOUB N N 33 
CG1 C2     N1     SING N N 34 
CG1 N1     HN1    SING N N 35 
CG1 N2     C2     SING Y N 36 
CG1 N3     C2     DOUB Y N 37 
CG1 N2     HN2    SING N N 38 
CG1 N2     HN2A   SING N N 39 
CG1 N3     C4     SING N N 40 
CG1 C      H      SING N N 41 
CG1 C      HA     SING N N 42 
CG1 C      HB     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 
CG1 SMILES           ACDLabs              10.04 "O=P(O)(OC)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O"                                                                                                                                          
CG1 InChI            InChI                1.02b "InChI=1/C11H16N5O8P/c1-22-25(20,21)23-2-4-6(17)7(18)10(24-4)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H,20,21)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1/f/h15,20H,12H2" 
CG1 InChIKey         InChI                1.02b CTLHMSXPFVHJEK-ISSBEOIODS                                                                                                                                                               
CG1 SMILES_CANONICAL CACTVS               3.341 "CO[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N"                                                                                                                    
CG1 SMILES           CACTVS               3.341 "CO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC(=Nc23)N"                                                                                                                          
CG1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CO[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2N=C(NC3=O)N)O)O"                                                                                                                  
CG1 SMILES           "OpenEye OEToolkits" 1.5.0 "COP(=O)(O)OCC1C(C(C(O1)n2cnc3c2N=C(NC3=O)N)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 
CG1 "SYSTEMATIC NAME" ACDLabs              10.04 "5'-O-[(R)-hydroxy(methoxy)phosphoryl]guanosine"                                                            
CG1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl methyl hydrogen phosphate" 
# 
