data_PPW
# 
_chem_comp.id                                    PPW 
_chem_comp.name                                  "7-DEAZA-8-AZA-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE" 
_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                     2005-03-07 
_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                     PPW 
_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        1YQL 
_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 
PPW P      P    P 0 1 N N N 26.312 24.004 36.907 1.592  -1.245 -4.964 P      PPW 1  
PPW OP1    O1P  O 0 1 N N N 27.422 24.635 36.159 2.575  -0.951 -6.059 OP1    PPW 2  
PPW OP2    O2P  O 0 1 N N N 26.245 22.526 37.010 0.339  -0.227 -4.868 OP2    PPW 3  
PPW "O5'"  O5*  O 0 1 N N N 24.945 24.531 36.290 2.211  -1.232 -3.468 "O5'"  PPW 4  
PPW N9     N9   N 0 1 Y N N 20.938 24.093 34.050 1.818  1.923  -0.049 N9     PPW 5  
PPW C4     C4   C 0 1 Y N N 20.756 24.269 32.702 1.882  2.957  0.839  C4     PPW 6  
PPW N3     N3   N 0 1 N N N 20.685 25.457 32.067 2.228  2.843  2.141  N3     PPW 7  
PPW C2     C2   C 0 1 N N N 20.518 25.310 30.767 2.213  3.989  2.785  C2     PPW 8  
PPW N2     N2   N 0 1 N N N 20.427 26.391 29.987 2.533  4.082  4.114  N2     PPW 9  
PPW N1     N1   N 0 1 N N N 20.427 24.087 30.135 1.866  5.208  2.159  N1     PPW 10 
PPW C6     C6   C 0 1 N N N 20.498 22.850 30.769 1.505  5.350  0.813  C6     PPW 11 
PPW O6     O6   O 0 1 N N N 20.403 21.810 30.105 1.204  6.407  0.271  O6     PPW 12 
PPW C5     C5   C 0 1 Y N N 20.679 22.997 32.170 1.530  4.083  0.135  C5     PPW 13 
PPW N8     N8   N 0 1 Y N N 20.954 22.732 34.276 1.445  2.312  -1.288 N8     PPW 14 
PPW C7     C7   C 0 1 Y N N 20.809 22.026 33.186 1.271  3.634  -1.167 C7     PPW 15 
PPW "C2'"  C2*  C 0 1 N N N 20.583 24.833 36.415 0.878  -0.312 0.578  "C2'"  PPW 16 
PPW "C5'"  C5*  C 0 1 N N N 23.747 24.526 37.055 1.348  -1.500 -2.377 "C5'"  PPW 17 
PPW "C4'"  C4*  C 0 1 N N R 22.820 25.612 36.565 2.156  -1.432 -1.088 "C4'"  PPW 18 
PPW "O4'"  O4*  O 0 1 N N N 22.495 25.383 35.175 2.678  -0.093 -0.958 "O4'"  PPW 19 
PPW "C1'"  C1*  C 0 1 N N R 21.102 25.158 35.029 2.101  0.516  0.211  "C1'"  PPW 20 
PPW "C3'"  C3*  C 0 1 N N S 21.483 25.684 37.290 1.309  -1.697 0.152  "C3'"  PPW 21 
PPW "O3'"  O3*  O 0 1 N N N 21.039 27.042 37.288 2.127  -2.250 1.180  "O3'"  PPW 22 
PPW OP3    O3P  O 0 1 N Y N ?      ?      ?      0.886  -2.697 -5.051 OP3    PPW 23 
PPW HOP2   2HOP H 0 0 N N N 25.532 22.121 37.490 -0.163 -0.014 -5.684 HOP2   PPW 24 
PPW HN21   1HN2 H 0 0 N N N 21.248 26.976 30.145 1.891  4.533  4.723  HN21   PPW 25 
PPW HN22   2HN2 H 0 0 N N N 20.298 26.277 28.982 3.396  3.695  4.419  HN22   PPW 26 
PPW HN1    HN1  H 0 1 N N N 20.298 24.098 29.123 1.879  6.048  2.730  HN1    PPW 27 
PPW H7     H7   H 0 1 N N N 20.799 20.924 33.137 0.964  4.202  -2.034 H7     PPW 28 
PPW "H2'"  1H2* H 0 1 N N N 20.562 23.748 36.671 0.008  0.008  -0.009 "H2'"  PPW 29 
PPW "H2''" 2H2* H 0 0 N N N 19.490 24.995 36.561 0.635  -0.225 1.641  "H2''" PPW 30 
PPW "H5'"  1H5* H 0 1 N N N 23.948 24.609 38.149 0.551  -0.756 -2.359 "H5'"  PPW 31 
PPW "H5''" 2H5* H 0 0 N N N 23.255 23.525 37.056 0.917  -2.495 -2.497 "H5''" PPW 32 
PPW "H4'"  H4*  H 0 1 N N N 23.378 26.560 36.748 3.008  -2.117 -1.157 "H4'"  PPW 33 
PPW "H1'"  H1*  H 0 1 N N N 20.520 26.029 34.647 2.853  0.503  1.007  "H1'"  PPW 34 
PPW "H3'"  H3*  H 0 1 N N N 21.509 25.340 38.350 0.475  -2.383 -0.018 "H3'"  PPW 35 
PPW "HO3'" H3T  H 0 0 N Y N 21.603 27.575 37.836 2.928  -1.706 1.218  "HO3'" PPW 36 
PPW HOP3   3HOP H 0 0 N N N -0.713 -0.405 0.480  0.508  -2.990 -5.907 HOP3   PPW 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 
PPW P     OP1    DOUB N N 1  
PPW P     OP2    SING N N 2  
PPW P     "O5'"  SING N N 3  
PPW P     OP3    SING N N 4  
PPW OP2   HOP2   SING N N 5  
PPW "O5'" "C5'"  SING N N 6  
PPW N9    C4     SING Y N 7  
PPW N9    N8     SING Y N 8  
PPW N9    "C1'"  SING N N 9  
PPW C4    N3     SING N N 10 
PPW C4    C5     DOUB Y N 11 
PPW N3    C2     DOUB N N 12 
PPW C2    N2     SING N N 13 
PPW C2    N1     SING N N 14 
PPW N2    HN21   SING N N 15 
PPW N2    HN22   SING N N 16 
PPW N1    C6     SING N N 17 
PPW N1    HN1    SING N N 18 
PPW C6    O6     DOUB N N 19 
PPW C6    C5     SING N N 20 
PPW C5    C7     SING Y N 21 
PPW N8    C7     DOUB Y N 22 
PPW C7    H7     SING N N 23 
PPW "C2'" "C1'"  SING N N 24 
PPW "C2'" "C3'"  SING N N 25 
PPW "C2'" "H2'"  SING N N 26 
PPW "C2'" "H2''" SING N N 27 
PPW "C5'" "C4'"  SING N N 28 
PPW "C5'" "H5'"  SING N N 29 
PPW "C5'" "H5''" SING N N 30 
PPW "C4'" "O4'"  SING N N 31 
PPW "C4'" "C3'"  SING N N 32 
PPW "C4'" "H4'"  SING N N 33 
PPW "O4'" "C1'"  SING N N 34 
PPW "C1'" "H1'"  SING N N 35 
PPW "C3'" "O3'"  SING N N 36 
PPW "C3'" "H3'"  SING N N 37 
PPW "O3'" "HO3'" SING N N 38 
PPW 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 
PPW SMILES           ACDLabs              10.04 "O=C1c2cnn(c2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O"                                                                                                                             
PPW InChI            InChI                1.02b "InChI=1/C10H14N5O7P/c11-10-13-8-4(9(17)14-10)2-12-15(8)7-1-5(16)6(22-7)3-21-23(18,19)20/h2,5-7,16H,1,3H2,(H2,18,19,20)(H3,11,13,14,17)/t5-,6+,7+/m0/s1/f/h14,18-19H,11H2" 
PPW InChIKey         InChI                1.02b KGWPGOYMIMMQGK-ZNGYKFGHDT                                                                                                                                                  
PPW SMILES_CANONICAL CACTVS               3.341 "NC1=Nc2n(ncc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3"                                                                                                              
PPW SMILES           CACTVS               3.341 "NC1=Nc2n(ncc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3"                                                                                                                  
PPW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c2c(n(n1)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=C(NC2=O)N"                                                                                                              
PPW SMILES           "OpenEye OEToolkits" 1.5.0 "c1c2c(n(n1)C3CC(C(O3)COP(=O)(O)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 
PPW "SYSTEMATIC NAME" ACDLabs              10.04 "6-amino-1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one"    
PPW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-5-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate" 
# 
