data_P
# 
_chem_comp.id                                    P 
_chem_comp.name                                  
;2'-DEOXY-N1,N2-PROPANO GUANOSINE MONOPHOSPHATE
;
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C13 H18 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                     1999-07-08 
_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                        387.285 
_chem_comp.one_letter_code                       G 
_chem_comp.three_letter_code                     P 
_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        1AG3 
_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 
P P      P      P 0 1 N N N 0.190  12.188 12.788 5.770  -0.782 -0.504 P      P 1  
P OP1    O1P    O 0 1 N N N -0.223 13.605 12.890 5.699  -1.787 0.581  OP1    P 2  
P OP2    O2P    O 0 1 N N N 1.378  11.709 13.533 6.939  0.276  -0.180 OP2    P 3  
P OP3    O3P    O 0 1 N Y N 0.385  11.833 11.226 6.085  -1.521 -1.899 OP3    P 4  
P "O5'"  "O5'"  O 0 1 N N N -1.063 11.270 13.201 4.361  -0.010 -0.612 "O5'"  P 5  
P "C5'"  "C5'"  C 0 1 N N N -2.322 11.438 12.545 3.752  0.657  0.495  "C5'"  P 6  
P "C4'"  "C4'"  C 0 1 N N R -3.285 10.309 12.884 2.430  1.283  0.049  "C4'"  P 7  
P "O4'"  "O4'"  O 0 1 N N N -2.725 9.031  12.507 1.474  0.259  -0.299 "O4'"  P 8  
P "C3'"  "C3'"  C 0 1 N N S -3.573 10.286 14.376 1.752  2.025  1.229  "C3'"  P 9  
P "O3'"  "O3'"  O 0 1 N N N -4.951 10.577 14.634 2.237  3.365  1.335  "O3'"  P 10 
P "C2'"  "C2'"  C 0 1 N N N -3.210 8.902  14.846 0.262  2.009  0.809  "C2'"  P 11 
P "C1'"  "C1'"  C 0 1 N N R -2.607 8.171  13.660 0.169  0.855  -0.208 "C1'"  P 12 
P N9     N9     N 0 1 Y N N -1.195 7.840  13.924 -0.802 -0.140 0.255  N9     P 13 
P C8     C8     C 0 1 Y N N -0.182 8.650  14.301 -0.523 -1.266 0.975  C8     P 14 
P N7     N7     N 0 1 Y N N 0.973  8.113  14.490 -1.623 -1.917 1.218  N7     P 15 
P C5     C5     C 0 1 Y N N 0.715  6.767  14.208 -2.669 -1.251 0.672  C5     P 16 
P C6     C6     C 0 1 N N N 1.602  5.659  14.241 -4.063 -1.472 0.625  C6     P 17 
P O6     O6     O 0 1 N N N 2.798  5.675  14.530 -4.552 -2.468 1.131  O6     P 18 
P N1     N1     N 0 1 N N N 0.992  4.452  13.899 -4.849 -0.556 0.007  N1     P 19 
P C2     C2     C 0 1 N N N -0.455 4.376  13.539 -4.284 0.504  -0.635 C2     P 20 
P N2     N2     N 0 1 N N N -0.990 3.138  13.212 -5.053 1.375  -1.375 N2     P 21 
P N3     N3     N 0 1 N N N -1.244 5.455  13.521 -2.983 0.720  -0.593 N3     P 22 
P C4     C4     C 0 1 Y N N -0.612 6.593  13.859 -2.155 -0.108 0.051  C4     P 23 
P C6A    C6A    C 0 1 N N N -0.230 1.900  13.458 -6.506 1.406  -1.163 C6A    P 24 
P C7A    C7A    C 0 1 N N N 1.219  2.115  13.057 -6.991 -0.050 -1.095 C7A    P 25 
P C8A    C8A    C 0 1 N N N 1.819  3.221  13.910 -6.301 -0.729 0.089  C8A    P 26 
P HOP2   HOP2   H 0 0 N N N 2.108  11.606 12.934 7.043  0.965  -0.851 HOP2   P 27 
P HOP3   HOP3   H 0 0 N N N 0.423  12.636 10.721 6.921  -2.008 -1.907 HOP3   P 28 
P "H5'"  "H5'1" H 0 1 N N N -2.766 12.391 12.869 3.563  -0.062 1.293  "H5'"  P 29 
P "H5''" "H5'2" H 0 0 N N N -2.149 11.430 11.459 4.419  1.438  0.861  "H5''" P 30 
P "H4'"  "H4'"  H 0 1 N N N -4.216 10.486 12.326 2.591  1.959  -0.791 "H4'"  P 31 
P "H3'"  "H3'"  H 0 1 N N N -2.992 11.052 14.911 1.899  1.485  2.164  "H3'"  P 32 
P "HO3'" "HO3'" H 0 0 N Y N -5.091 10.641 15.571 1.842  3.871  2.059  "HO3'" P 33 
P "H2'"  "H2'1" H 0 1 N N N -2.482 8.958  15.669 -0.375 1.811  1.671  "H2'"  P 34 
P "H2''" "H2'2" H 0 0 N N N -4.098 8.372  15.221 -0.013 2.954  0.340  "H2''" P 35 
P "H1'"  "H1'"  H 0 1 N N N -3.138 7.225  13.481 -0.131 1.242  -1.182 "H1'"  P 36 
P H8     H8     H 0 1 N N N -0.335 9.710  14.439 0.463  -1.570 1.295  H8     P 37 
P H2     H2     H 0 1 N N N -1.902 3.086  12.805 -4.640 1.961  -2.029 H2     P 38 
P H6A1   H6A1   H 0 0 N N N -0.282 1.642  14.526 -6.733 1.916  -0.227 H6A1   P 39 
P H6A2   H6A2   H 0 0 N N N -0.659 1.079  12.865 -6.991 1.919  -1.993 H6A2   P 40 
P H7A1   H7A1   H 0 0 N N N 1.785  1.184  13.211 -8.072 -0.071 -0.952 H7A1   P 41 
P H7A2   H7A2   H 0 0 N N N 1.268  2.401  11.996 -6.732 -0.568 -2.018 H7A2   P 42 
P H8A1   H8A1   H 0 0 N N N 2.816  3.466  13.515 -6.537 -1.793 0.080  H8A1   P 43 
P H8A2   H8A2   H 0 0 N N N 1.871  2.858  14.947 -6.664 -0.289 1.017  H8A2   P 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 
P P     OP1    DOUB N N 1  
P P     OP2    SING N N 2  
P P     OP3    SING N N 3  
P P     "O5'"  SING N N 4  
P OP2   HOP2   SING N N 5  
P OP3   HOP3   SING N N 6  
P "O5'" "C5'"  SING N N 7  
P "C5'" "C4'"  SING N N 8  
P "C5'" "H5'"  SING N N 9  
P "C5'" "H5''" SING N N 10 
P "C4'" "O4'"  SING N N 11 
P "C4'" "C3'"  SING N N 12 
P "C4'" "H4'"  SING N N 13 
P "O4'" "C1'"  SING N N 14 
P "C3'" "O3'"  SING N N 15 
P "C3'" "C2'"  SING N N 16 
P "C3'" "H3'"  SING N N 17 
P "O3'" "HO3'" SING N N 18 
P "C2'" "C1'"  SING N N 19 
P "C2'" "H2'"  SING N N 20 
P "C2'" "H2''" SING N N 21 
P "C1'" N9     SING N N 22 
P "C1'" "H1'"  SING N N 23 
P N9    C8     SING Y N 24 
P N9    C4     SING Y N 25 
P C8    N7     DOUB Y N 26 
P C8    H8     SING N N 27 
P N7    C5     SING Y N 28 
P C5    C6     SING N N 29 
P C5    C4     DOUB Y N 30 
P C6    O6     DOUB N N 31 
P C6    N1     SING N N 32 
P N1    C2     SING N N 33 
P N1    C8A    SING N N 34 
P C2    N2     SING N N 35 
P C2    N3     DOUB N N 36 
P N2    C6A    SING N N 37 
P N2    H2     SING N N 38 
P N3    C4     SING N N 39 
P C6A   C7A    SING N N 40 
P C6A   H6A1   SING N N 41 
P C6A   H6A2   SING N N 42 
P C7A   C8A    SING N N 43 
P C7A   H7A1   SING N N 44 
P C7A   H7A2   SING N N 45 
P C8A   H8A1   SING N N 46 
P C8A   H8A2   SING N N 47 
# 
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 
P SMILES           ACDLabs              10.04 "O=C2c3ncn(c3N=C1NCCCN12)C4OC(C(O)C4)COP(=O)(O)O"                                                                                                                         
P InChI            InChI                1.02b "InChI=1/C13H18N5O7P/c19-7-4-9(25-8(7)5-24-26(21,22)23)18-6-15-10-11(18)16-13-14-2-1-3-17(13)12(10)20/h6-9,19H,1-5H2,(H,14,16)(H2,21,22,23)/t7-,8+,9+/m0/s1/f/h14,21-22H" 
P InChIKey         InChI                1.02b KFIWNSGDRAITKG-TZYSZPGIDJ                                                                                                                                                 
P SMILES_CANONICAL CACTVS               3.341 "O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)N4CCCNC4=Nc23"                                                                                                           
P SMILES           CACTVS               3.341 "O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)N4CCCNC4=Nc23"                                                                                                                
P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=C4NCCCN4C2=O"                                                                                                            
P SMILES           "OpenEye OEToolkits" 1.5.0 "c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C4NCCCN4C2=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 
P "SYSTEMATIC NAME" ACDLabs              10.04 "3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one"           
P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-3-hydroxy-5-(10-oxo-5,6,7,8-tetrahydropyrimido[1,2-a]purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate" 
# 
