data_G47
# 
_chem_comp.id                                    G47 
_chem_comp.name                                  "N2-ETHANETHIOL-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE" 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C12 H18 N5 O7 P S" 
_chem_comp.mon_nstd_parent_comp_id               DG 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-10-14 
_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                        407.339 
_chem_comp.one_letter_code                       G 
_chem_comp.three_letter_code                     G47 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1CW9 
_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 
G47 P      P    P 0 1 N N N 0.171  -0.362 22.011 1.592  -1.245 -4.964 P      G47 1  
G47 O1P    O1P  O 0 1 N N N -0.884 -1.052 21.216 0.339  -0.227 -4.868 O1P    G47 2  
G47 O2P    O2P  O 0 1 N N N 1.473  -1.003 22.234 2.575  -0.951 -6.059 O2P    G47 3  
G47 O3P    O3P  O 0 1 N Y N -0.470 0.073  23.409 0.886  -2.697 -5.051 O3P    G47 4  
G47 "O5'"  O5*  O 0 1 N N N 0.474  1.070  21.385 2.211  -1.232 -3.468 "O5'"  G47 5  
G47 "C5'"  C5*  C 0 1 N N N -0.587 1.974  21.096 1.348  -1.500 -2.377 "C5'"  G47 6  
G47 "C4'"  C4*  C 0 1 N N R -0.178 3.398  21.393 2.156  -1.432 -1.088 "C4'"  G47 7  
G47 "O4'"  O4*  O 0 1 N N N -0.138 3.650  22.821 2.678  -0.093 -0.958 "O4'"  G47 8  
G47 "C3'"  C3*  C 0 1 N N S 1.192  3.802  20.858 1.309  -1.697 0.152  "C3'"  G47 9  
G47 "O3'"  O3*  O 0 1 N N N 1.082  5.142  20.347 2.127  -2.250 1.180  "O3'"  G47 10 
G47 "C2'"  C2*  C 0 1 N N N 2.077  3.751  22.101 0.878  -0.312 0.578  "C2'"  G47 11 
G47 "C1'"  C1*  C 0 1 N N R 1.125  4.222  23.189 2.101  0.516  0.211  "C1'"  G47 12 
G47 N9     N9   N 0 1 Y N N 1.435  3.707  24.518 1.818  1.923  -0.049 N9     G47 13 
G47 C8     C8   C 0 1 Y N N 1.580  2.384  24.852 1.431  2.463  -1.253 C8     G47 14 
G47 N7     N7   N 0 1 Y N N 1.797  2.203  26.135 1.247  3.767  -1.185 N7     G47 15 
G47 C5     C5   C 0 1 Y N N 1.797  3.483  26.670 1.528  4.070  0.114  C5     G47 16 
G47 C6     C6   C 0 1 N N N 1.988  3.922  28.016 1.494  5.351  0.765  C6     G47 17 
G47 O6     O6   O 0 1 N N N 2.163  3.243  29.043 1.191  6.394  0.200  O6     G47 18 
G47 N1     N1   N 0 1 N N N 1.959  5.300  28.109 1.853  5.233  2.115  N1     G47 19 
G47 C2     C2   C 0 1 N N N 1.759  6.144  27.045 2.203  4.026  2.765  C2     G47 20 
G47 N2     N2   N 0 1 N N N 1.788  7.427  27.324 2.519  4.145  4.093  N2     G47 21 
G47 N3     N3   N 0 1 N N N 1.556  5.753  25.800 2.225  2.866  2.144  N3     G47 22 
G47 C4     C4   C 0 1 Y N N 1.594  4.422  25.683 1.882  2.959  0.840  C4     G47 23 
G47 C6A    C6A  C 0 1 N N N 1.493  8.475  26.365 2.890  2.990  4.858  C6A    G47 24 
G47 C7A    C7A  C 0 1 N N N 2.740  8.813  25.646 3.209  3.316  6.311  C7A    G47 25 
G47 SG     SG   S 0 1 N N N 3.457  10.363 26.172 4.617  4.457  6.466  SG     G47 26 
G47 H1P    H1P  H 0 1 N N N -1.726 -0.637 21.071 -0.163 -0.014 -5.684 H1P    G47 27 
G47 H3P    H3P  H 0 1 N N N 0.202  0.512  23.915 0.508  -2.990 -5.907 H3P    G47 28 
G47 "H5'1" 1H5* H 0 0 N N N -1.524 1.694  21.632 0.551  -0.756 -2.359 "H5'1" G47 29 
G47 "H5'2" 2H5* H 0 0 N N N -0.951 1.860  20.048 0.917  -2.495 -2.497 "H5'2" G47 30 
G47 "H4'"  H4*  H 0 1 N N N -0.939 4.077  20.943 3.008  -2.117 -1.157 "H4'"  G47 31 
G47 "H3'"  H3*  H 0 1 N N N 1.549  3.094  20.074 0.475  -2.383 -0.018 "H3'"  G47 32 
G47 HA     HA   H 0 1 N N N 1.935  5.394  20.014 2.928  -1.706 1.218  HA     G47 33 
G47 "H2'1" 1H2* H 0 0 N N N 3.029  4.326  22.026 0.008  0.008  -0.009 "H2'1" G47 34 
G47 "H2'2" 2H2* H 0 0 N N N 2.563  2.766  22.294 0.635  -0.225 1.641  "H2'2" G47 35 
G47 "H1'"  H1*  H 0 1 N N N 1.064  5.335  23.203 2.853  0.503  1.007  "H1'"  G47 36 
G47 H8     H8   H 0 1 N N N 1.521  1.560  24.121 1.302  1.855  -2.139 H8     G47 37 
G47 H1     H1   H 0 1 N N N 2.095  5.718  29.029 1.862  6.083  2.672  H1     G47 38 
G47 H2     H2   H 0 1 N N N 2.033  7.704  28.274 2.476  5.055  4.478  H2     G47 39 
G47 H6A1   1H6A H 0 0 N N N 1.015  9.365  26.836 2.038  2.303  4.819  H6A1   G47 40 
G47 H6A2   2H6A H 0 0 N N N 0.660  8.203  25.675 3.732  2.506  4.352  H6A2   G47 41 
G47 H7A1   1H7A H 0 0 N N N 2.577  8.805  24.543 2.344  3.763  6.810  H7A1   G47 42 
G47 H7A2   2H7A H 0 0 N N N 3.482  7.985  25.727 3.469  2.395  6.843  H7A2   G47 43 
G47 HS1    HS1  H 0 1 N N N 3.631  10.346 27.460 4.337  4.854  7.714  HS1    G47 44 
# 
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 
G47 P     O1P    SING N N 1  
G47 P     O2P    DOUB N N 2  
G47 P     O3P    SING N N 3  
G47 P     "O5'"  SING N N 4  
G47 O1P   H1P    SING N N 5  
G47 O3P   H3P    SING N N 6  
G47 "O5'" "C5'"  SING N N 7  
G47 "C5'" "C4'"  SING N N 8  
G47 "C5'" "H5'1" SING N N 9  
G47 "C5'" "H5'2" SING N N 10 
G47 "C4'" "O4'"  SING N N 11 
G47 "C4'" "C3'"  SING N N 12 
G47 "C4'" "H4'"  SING N N 13 
G47 "O4'" "C1'"  SING N N 14 
G47 "C3'" "O3'"  SING N N 15 
G47 "C3'" "C2'"  SING N N 16 
G47 "C3'" "H3'"  SING N N 17 
G47 "O3'" HA     SING N N 18 
G47 "C2'" "C1'"  SING N N 19 
G47 "C2'" "H2'1" SING N N 20 
G47 "C2'" "H2'2" SING N N 21 
G47 "C1'" N9     SING N N 22 
G47 "C1'" "H1'"  SING N N 23 
G47 N9    C8     SING Y N 24 
G47 N9    C4     SING Y N 25 
G47 C8    N7     DOUB Y N 26 
G47 C8    H8     SING N N 27 
G47 N7    C5     SING Y N 28 
G47 C5    C6     SING N N 29 
G47 C5    C4     DOUB Y N 30 
G47 C6    O6     DOUB N N 31 
G47 C6    N1     SING N N 32 
G47 N1    C2     SING N N 33 
G47 N1    H1     SING N N 34 
G47 C2    N2     SING N N 35 
G47 C2    N3     DOUB N N 36 
G47 N2    C6A    SING N N 37 
G47 N2    H2     SING N N 38 
G47 N3    C4     SING N N 39 
G47 C6A   C7A    SING N N 40 
G47 C6A   H6A1   SING N N 41 
G47 C6A   H6A2   SING N N 42 
G47 C7A   SG     SING N N 43 
G47 C7A   H7A1   SING N N 44 
G47 C7A   H7A2   SING N N 45 
G47 HS1   SG     SING N N 46 
# 
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 
G47 SMILES           ACDLabs              10.04 "O=C1c2ncn(c2N=C(NCCS)N1)C3OC(C(O)C3)COP(=O)(O)O"                                                                                                                                   
G47 InChI            InChI                1.02b "InChI=1/C12H18N5O7PS/c18-6-3-8(24-7(6)4-23-25(20,21)22)17-5-14-9-10(17)15-12(13-1-2-26)16-11(9)19/h5-8,18,26H,1-4H2,(H2,20,21,22)(H2,13,15,16,19)/t6-,7+,8+/m0/s1/f/h13,16,20-21H" 
G47 InChIKey         InChI                1.02b BYDQPYVCNHFUFE-WBXSDJNPDK                                                                                                                                                           
G47 SMILES_CANONICAL CACTVS               3.341 "O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)NCCS"                                                                                                                     
G47 SMILES           CACTVS               3.341 "O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)NCCS"                                                                                                                          
G47 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=C(NC2=O)NCCS"                                                                                                                      
G47 SMILES           "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C(NC2=O)NCCS"                                                                                                                                   
# 
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 
G47 "SYSTEMATIC NAME" ACDLabs              10.04 
;2'-deoxy-N-(2-sulfanylethyl)guanosine 5'-(dihydrogen phosphate)
;
G47 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-3-hydroxy-5-[6-oxo-2-(2-sulfanylethylamino)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate" 
# 
