data_35G
# 
_chem_comp.id                                    35G 
_chem_comp.name                                  "GUANOSINE-3',5'-MONOPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H12 N5 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        345.205 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     35G 
_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        1BHN 
_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 
35G P      P    P 0 1 N N S 30.777 22.801 76.747 0.103  0.432  4.376  P      35G 1  
35G O1P    O1P  O 0 1 N N N 32.161 22.401 76.907 0.914  0.724  5.579  O1P    35G 2  
35G O2P    O2P  O 0 1 N N N 30.478 22.783 75.272 -1.172 1.413  4.346  O2P    35G 3  
35G "O5'"  O5*  O 0 1 N N N 30.535 24.150 77.347 -0.403 -1.091 4.438  "O5'"  35G 4  
35G "C5'"  C5*  C 0 1 N N N 30.588 24.320 78.763 -1.096 -1.392 3.218  "C5'"  35G 5  
35G "C4'"  C4*  C 0 1 N N R 30.195 22.983 79.370 -0.128 -1.175 2.071  "C4'"  35G 6  
35G "O4'"  O4*  O 0 1 N N N 29.324 23.057 80.532 -0.624 -1.494 0.771  "O4'"  35G 7  
35G "C3'"  C3*  C 0 1 N N S 29.317 22.182 78.419 0.168  0.343  1.966  "C3'"  35G 8  
35G "O3'"  O3*  O 0 1 N N N 30.127 21.653 77.415 1.000  0.687  3.056  "O3'"  35G 9  
35G "C2'"  C2*  C 0 1 N N R 28.735 21.082 79.305 0.829  0.423  0.579  "C2'"  35G 10 
35G "O2'"  O2*  O 0 1 N N N 29.578 19.942 79.346 2.251  0.337  0.692  "O2'"  35G 11 
35G "C1'"  C1*  C 0 1 N N R 28.676 21.780 80.667 0.248  -0.808 -0.158 "C1'"  35G 12 
35G N9     N9   N 0 1 Y N N 27.372 21.843 81.380 -0.514 -0.374 -1.331 N9     35G 13 
35G C8     C8   C 0 1 Y N N 26.226 22.619 81.315 -1.843 -0.067 -1.361 C8     35G 14 
35G N7     N7   N 0 1 Y N N 25.328 22.363 82.240 -2.188 0.279  -2.566 N7     35G 15 
35G C5     C5   C 0 1 Y N N 25.867 21.301 82.967 -1.106 0.216  -3.379 C5     35G 16 
35G C6     C6   C 0 1 N N N 25.407 20.626 84.157 -0.889 0.473  -4.753 C6     35G 17 
35G O6     O6   O 0 1 N N N 24.356 20.747 84.820 -1.802 0.840  -5.472 O6     35G 18 
35G N1     N1   N 0 1 N N N 26.319 19.644 84.565 0.357  0.308  -5.247 N1     35G 19 
35G C2     C2   C 0 1 N N N 27.572 19.418 83.995 1.370  -0.107 -4.436 C2     35G 20 
35G N2     N2   N 0 1 N N N 28.373 18.483 84.553 2.625  -0.271 -4.967 N2     35G 21 
35G N3     N3   N 0 1 N N N 28.018 20.047 82.909 1.182  -0.349 -3.158 N3     35G 22 
35G C4     C4   C 0 1 Y N N 27.144 21.000 82.467 -0.023 -0.202 -2.597 C4     35G 23 
35G HOP2   2HOP H 0 0 N N N 29.570 23.045 75.167 -1.671 1.248  5.158  HOP2   35G 24 
35G "H5'1" 1H5* H 0 0 N N N 31.571 24.698 79.126 -1.954 -0.729 3.108  "H5'1" 35G 25 
35G "H5'2" 2H5* H 0 0 N N N 29.968 25.171 79.129 -1.429 -2.430 3.230  "H5'2" 35G 26 
35G "H4'"  H4*  H 0 1 N N N 31.190 22.544 79.614 0.796  -1.722 2.258  "H4'"  35G 27 
35G "H3'"  H3*  H 0 1 N N N 28.515 22.773 77.918 -0.760 0.913  1.996  "H3'"  35G 28 
35G "H2'"  H2*  H 0 1 N N N 27.752 20.691 78.950 0.540  1.341  0.068  "H2'"  35G 29 
35G "HO2'" *HO2 H 0 0 N N N 29.216 19.257 79.897 2.606  0.392  -0.204 "HO2'" 35G 30 
35G "H1'"  H1*  H 0 1 N N N 29.220 21.113 81.375 1.056  -1.471 -0.465 "H1'"  35G 31 
35G H8     H8   H 0 1 N N N 26.037 23.403 80.562 -2.509 -0.106 -0.511 H8     35G 32 
35G HN1    HN1  H 0 1 N N N 26.047 19.042 85.342 0.530  0.479  -6.187 HN1    35G 33 
35G HN21   1HN2 H 0 0 N N N 29.289 18.317 84.136 3.357  -0.563 -4.401 HN21   35G 34 
35G HN22   2HN2 H 0 0 N N N 27.866 17.599 84.602 2.779  -0.100 -5.910 HN22   35G 35 
# 
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 
35G P     O1P    DOUB N N 1  
35G P     O2P    SING N N 2  
35G P     "O5'"  SING N N 3  
35G P     "O3'"  SING N N 4  
35G O2P   HOP2   SING N N 5  
35G "O5'" "C5'"  SING N N 6  
35G "C5'" "C4'"  SING N N 7  
35G "C5'" "H5'1" SING N N 8  
35G "C5'" "H5'2" SING N N 9  
35G "C4'" "O4'"  SING N N 10 
35G "C4'" "C3'"  SING N N 11 
35G "C4'" "H4'"  SING N N 12 
35G "O4'" "C1'"  SING N N 13 
35G "C3'" "O3'"  SING N N 14 
35G "C3'" "C2'"  SING N N 15 
35G "C3'" "H3'"  SING N N 16 
35G "C2'" "O2'"  SING N N 17 
35G "C2'" "C1'"  SING N N 18 
35G "C2'" "H2'"  SING N N 19 
35G "O2'" "HO2'" SING N N 20 
35G "C1'" N9     SING N N 21 
35G "C1'" "H1'"  SING N N 22 
35G N9    C8     SING Y N 23 
35G N9    C4     SING Y N 24 
35G C8    N7     DOUB Y N 25 
35G C8    H8     SING N N 26 
35G N7    C5     SING Y N 27 
35G C5    C6     SING N N 28 
35G C5    C4     DOUB Y N 29 
35G C6    O6     DOUB N N 30 
35G C6    N1     SING N N 31 
35G N1    C2     SING N N 32 
35G N1    HN1    SING N N 33 
35G C2    N2     SING N N 34 
35G C2    N3     DOUB N N 35 
35G N2    HN21   SING N N 36 
35G N2    HN22   SING N N 37 
35G N3    C4     SING N N 38 
# 
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 
35G SMILES           ACDLabs              10.04 O=C4NC(=Nc1c4ncn1C3OC2COP(=O)(OC2C3O)O)N                                                                                                                                 
35G InChI            InChI                1.02b InChI=1/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1/f/h14,18H,11H2 
35G InChIKey         InChI                1.02b ZOOGRGPOEVQQDX-OXRAPFEBDX                                                                                                                                                
35G SMILES_CANONICAL CACTVS               3.341 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P@@](O)(=O)O[C@H]4[C@H]3O                                                                                                         
35G SMILES           CACTVS               3.341 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O                                                                                                                 
35G SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=O)(O4)O)O)N=C(NC2=O)N                                                                                                      
35G SMILES           "OpenEye OEToolkits" 1.5.0 c1nc2c(n1C3C(C4C(O3)COP(=O)(O4)O)O)N=C(NC2=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 
35G "SYSTEMATIC NAME" ACDLabs              10.04 2-amino-9-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxidotetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one 
35G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-amino-9-[(1R,4S,6S,7R,8R)-4,7-dihydroxy-4-oxo-3,5,9-trioxa-4$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl]-1H-purin-6-one                
# 
