data_PG7
# 
_chem_comp.id                                    PG7 
_chem_comp.name                                  "((2R,3R,5R)-5-(2-AMINO-6-HYDROXY-9H-PURIN-9-YL)-3-HYDROXY-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE" 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C10 H14 N5 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               DG 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-07-11 
_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                        347.221 
_chem_comp.one_letter_code                       G 
_chem_comp.three_letter_code                     PG7 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1S9O 
_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 
PG7 P      P    P 0 1 N N N 13.545 3.142 -3.046 1.592  -1.245 -4.964 P      PG7 1  
PG7 OP1    O1P  O 0 1 N N N 14.555 3.002 -4.119 2.575  -0.951 -6.059 OP1    PG7 2  
PG7 OP2    O2P  O 0 1 N N N 13.816 4.034 -1.897 0.339  -0.227 -4.868 OP2    PG7 3  
PG7 "O5'"  O5*  O 0 1 N N N 12.148 3.587 -3.718 2.211  -1.232 -3.468 "O5'"  PG7 4  
PG7 "O3'"  O3*  O 0 1 N N N 10.233 5.257 -6.807 2.127  -2.250 1.180  "O3'"  PG7 5  
PG7 "C1'"  C1*  C 0 1 N N R 8.246  3.881 -4.263 2.101  0.516  0.211  "C1'"  PG7 6  
PG7 "C2'"  C2*  C 0 1 N N N 8.686  5.210 -4.873 0.878  -0.312 0.578  "C2'"  PG7 7  
PG7 "C3'"  C3*  C 0 1 N N S 10.087 4.944 -5.432 1.309  -1.697 0.152  "C3'"  PG7 8  
PG7 "C4'"  C4*  C 0 1 N N R 10.256 3.440 -5.209 2.156  -1.432 -1.088 "C4'"  PG7 9  
PG7 "C5'"  C5*  C 0 1 N N N 11.708 3.034 -4.947 1.348  -1.500 -2.377 "C5'"  PG7 10 
PG7 "O4'"  O4*  O 0 1 N N N 9.428  3.125 -4.105 2.678  -0.093 -0.958 "O4'"  PG7 11 
PG7 N2     N2   N 0 1 N N N 2.990  3.328 -3.893 2.510  4.172  4.079  N2     PG7 12 
PG7 O6     O6   O 0 1 N N N 4.548  4.271 0.551  1.180  6.480  0.226  O6     PG7 13 
PG7 C6     C6   C 0 1 Y N N 4.787  4.150 -0.786 1.516  5.292  0.823  C6     PG7 14 
PG7 C5     C5   C 0 1 Y N N 6.089  4.227 -1.352 1.529  4.085  0.130  C5     PG7 15 
PG7 N7     N7   N 0 1 Y N N 7.316  4.515 -0.766 1.249  3.765  -1.175 N7     PG7 16 
PG7 C8     C8   C 0 1 Y N N 8.154  4.430 -1.759 1.432  2.463  -1.249 C8     PG7 17 
PG7 N9     N9   N 0 1 Y N N 7.579  4.094 -2.959 1.818  1.923  -0.049 N9     PG7 18 
PG7 C4     C4   C 0 1 Y N N 6.231  3.998 -2.699 1.885  2.954  0.847  C4     PG7 19 
PG7 N3     N3   N 0 1 Y N N 5.242  3.707 -3.592 2.221  2.888  2.144  N3     PG7 20 
PG7 C2     C2   C 0 1 Y N N 4.011  3.609 -3.051 2.173  4.115  2.707  C2     PG7 21 
PG7 N1     N1   N 0 1 Y N N 3.790  3.828 -1.697 1.846  5.300  2.137  N1     PG7 22 
PG7 OP3    O3P  O 0 1 N Y N ?      ?     ?      0.886  -2.697 -5.051 OP3    PG7 23 
PG7 HOP2   2HOP H 0 0 N N N 13.167 4.123 -1.208 -0.163 -0.014 -5.684 HOP2   PG7 24 
PG7 "HO3'" H3T  H 0 0 N Y N 11.101 5.092 -7.153 2.928  -1.706 1.218  "HO3'" PG7 25 
PG7 "H1'"  H1*  H 0 1 N N N 7.610  3.295 -4.927 2.853  0.503  1.007  "H1'"  PG7 26 
PG7 "H2'"  1H2* H 0 1 N N N 8.674  5.918 -4.045 0.008  0.008  -0.009 "H2'"  PG7 27 
PG7 "H2''" 2H2* H 0 0 N N N 7.944  5.426 -5.642 0.635  -0.225 1.641  "H2''" PG7 28 
PG7 "H3'"  H3*  H 0 1 N N N 10.853 5.510 -4.902 0.475  -2.383 -0.018 "H3'"  PG7 29 
PG7 "H4'"  H4*  H 0 1 N N N 9.853  2.926 -6.082 3.008  -2.117 -1.157 "H4'"  PG7 30 
PG7 "H5'"  1H5* H 0 1 N N N 11.773 1.947 -4.908 0.551  -0.756 -2.359 "H5'"  PG7 31 
PG7 "H5''" 2H5* H 0 0 N N N 12.333 3.400 -5.762 0.917  -2.495 -2.497 "H5''" PG7 32 
PG7 HN2    HN2  H 0 1 N N N 2.058  3.253 -3.483 2.999  3.404  4.490  HN2    PG7 33 
PG7 H21    1H2  H 0 1 N N N 3.205  3.338 -4.901 2.172  4.933  4.630  H21    PG7 34 
PG7 H6     H6   H 0 1 N N N 5.428  4.490 1.039  0.242  6.474  -0.008 H6     PG7 35 
PG7 H8     H8   H 0 1 N N N 9.228  4.620 -1.601 1.302  1.859  -2.137 H8     PG7 36 
PG7 HOP3   3HOP H 0 0 N N N -0.648 0.089 0.688  0.508  -2.990 -5.907 HOP3   PG7 37 
# 
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 
PG7 P     OP1    DOUB N N 1  
PG7 P     OP2    SING N N 2  
PG7 P     "O5'"  SING N N 3  
PG7 P     OP3    SING N N 4  
PG7 OP2   HOP2   SING N N 5  
PG7 "O5'" "C5'"  SING N N 6  
PG7 "O3'" "C3'"  SING N N 7  
PG7 "O3'" "HO3'" SING N N 8  
PG7 "C1'" "C2'"  SING N N 9  
PG7 "C1'" "O4'"  SING N N 10 
PG7 "C1'" N9     SING N N 11 
PG7 "C1'" "H1'"  SING N N 12 
PG7 "C2'" "C3'"  SING N N 13 
PG7 "C2'" "H2'"  SING N N 14 
PG7 "C2'" "H2''" SING N N 15 
PG7 "C3'" "C4'"  SING N N 16 
PG7 "C3'" "H3'"  SING N N 17 
PG7 "C4'" "C5'"  SING N N 18 
PG7 "C4'" "O4'"  SING N N 19 
PG7 "C4'" "H4'"  SING N N 20 
PG7 "C5'" "H5'"  SING N N 21 
PG7 "C5'" "H5''" SING N N 22 
PG7 N2    C2     SING N N 23 
PG7 N2    HN2    SING N N 24 
PG7 N2    H21    SING N N 25 
PG7 O6    C6     SING N N 26 
PG7 O6    H6     SING N N 27 
PG7 C6    C5     SING Y N 28 
PG7 C6    N1     DOUB Y N 29 
PG7 C5    N7     SING Y N 30 
PG7 C5    C4     DOUB Y N 31 
PG7 N7    C8     DOUB Y N 32 
PG7 C8    N9     SING Y N 33 
PG7 C8    H8     SING N N 34 
PG7 N9    C4     SING Y N 35 
PG7 C4    N3     SING Y N 36 
PG7 N3    C2     DOUB Y N 37 
PG7 C2    N1     SING Y N 38 
PG7 OP3   HOP3   SING N N 39 
# 
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 
PG7 SMILES           ACDLabs              10.04 "O=P(O)(O)OCC3OC(n2cnc1c2nc(nc1O)N)CC3O"                                                                                                                              
PG7 InChI            InChI                1.02b "InChI=1/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1/f/h17-19H,11H2" 
PG7 InChIKey         InChI                1.02b LTFMZDNNPPEQNG-QXFZPQCLDD                                                                                                                                             
PG7 SMILES_CANONICAL CACTVS               3.341 "Nc1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c2n1"                                                                                                           
PG7 SMILES           CACTVS               3.341 "Nc1nc(O)c2ncn([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c2n1"                                                                                                               
PG7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)nc(nc2O)N"                                                                                                             
PG7 SMILES           "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)nc(nc2O)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 
PG7 "SYSTEMATIC NAME" ACDLabs              10.04 "2-amino-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol"                  
PG7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-5-(2-amino-6-hydroxy-purin-9-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate" 
# 
