data_P2P
# 
_chem_comp.id                                    P2P 
_chem_comp.name                                  "N7-(5'-PHOSPHO-ALPHA-RIBOSYL)-2-HYDROXYPURINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 N4 O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "PHOSPHORIC ACID MONO-[3,4-DIHYDROXY-5-(5-HYDROXY-BENZOIMIDAZOL-1-YL)TETRAHYDRO-FURAN-2-YLMETHYL] ESTER" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-07-10 
_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                        348.206 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P2P 
_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        1JHR 
_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 
P2P P      P    P 0 1 N N N 59.254 39.341 6.091  -0.668 -0.108 -4.849 P      P2P 1  
P2P O1P    O1P  O 0 1 N N N 59.092 38.085 5.307  0.242  -1.186 -5.293 O1P    P2P 2  
P2P O2P    O2P  O 0 1 N N N 59.541 40.484 5.170  -2.140 -0.369 -5.448 O2P    P2P 3  
P2P O3P    O3P  O 0 1 N N N 60.392 39.194 7.036  -0.118 1.310  -5.377 O3P    P2P 4  
P2P "O6'"  O6*  O 0 1 N N N 57.926 39.607 6.947  -0.738 -0.091 -3.241 "O6'"  P2P 5  
P2P "C5'"  C5*  C 0 1 N N N 57.413 38.584 7.841  0.591  0.142  -2.772 "C5'"  P2P 6  
P2P "C4'"  C4*  C 0 1 N N R 57.861 38.909 9.251  0.595  0.170  -1.243 "C4'"  P2P 7  
P2P "O5'"  O5*  O 0 1 N N N 57.436 40.272 9.592  0.157  -1.103 -0.715 "O5'"  P2P 8  
P2P "C3'"  C3*  C 0 1 N N S 57.301 38.030 10.350 2.032  0.344  -0.705 "C3'"  P2P 9  
P2P "O3'"  O3*  O 0 1 N N N 58.107 38.008 11.545 2.278  1.711  -0.367 "O3'"  P2P 10 
P2P "C2'"  C2*  C 0 1 N N R 55.976 38.758 10.582 2.073  -0.541 0.559  "C2'"  P2P 11 
P2P "O2'"  O2*  O 0 1 N N N 55.480 38.363 11.875 2.349  0.250  1.717  "O2'"  P2P 12 
P2P "C1'"  C1*  C 0 1 N N S 56.326 40.246 10.534 0.654  -1.147 0.639  "C1'"  P2P 13 
P2P C8     C8   C 0 1 Y N N 55.833 40.759 13.012 -1.099 0.585  1.139  C8     P2P 14 
P2P N9     N9   N 0 1 Y N N 56.324 41.450 14.078 -1.677 1.109  2.183  N9     P2P 15 
P2P C4     C4   C 0 1 Y N N 57.483 42.051 13.625 -1.182 0.554  3.305  C4     P2P 16 
P2P C5     C5   C 0 1 Y N N 57.645 41.647 12.304 -0.223 -0.394 2.901  C5     P2P 17 
P2P N7     N7   N 0 1 Y N N 56.591 40.854 11.895 -0.194 -0.342 1.522  N7     P2P 18 
P2P N3     N3   N 0 1 Y N N 58.300 42.859 14.335 -1.413 0.716  4.609  N3     P2P 19 
P2P C2     C2   C 0 1 Y N N 59.368 43.244 13.597 -0.748 0.001  5.498  C2     P2P 20 
P2P N1     N1   N 0 1 Y N N 59.639 42.906 12.285 0.163  -0.893 5.147  N1     P2P 21 
P2P C6     C6   C 0 1 Y N N 58.790 42.089 11.602 0.452  -1.115 3.873  C6     P2P 22 
P2P O11    O11  O 0 1 N N N 60.263 44.077 14.211 -1.006 0.190  6.815  O11    P2P 23 
P2P HOP2   2HOP H 0 0 N N N 59.644 41.285 5.670  -2.054 -0.371 -6.411 HOP2   P2P 24 
P2P HOP3   3HOP H 0 0 N N N 60.495 39.995 7.536  -0.739 1.983  -5.067 HOP3   P2P 25 
P2P "H5'1" 1H5* H 0 0 N N N 56.307 38.460 7.760  0.947  1.099  -3.154 "H5'1" P2P 26 
P2P "H5'2" 2H5* H 0 0 N N N 57.704 37.555 7.525  1.245  -0.654 -3.123 "H5'2" P2P 27 
P2P "H4'"  H4*  H 0 1 N N N 58.964 38.754 9.219  -0.045 0.973  -0.877 "H4'"  P2P 28 
P2P "H3'"  H3*  H 0 1 N N N 57.236 36.948 10.085 2.759  -0.003 -1.438 "H3'"  P2P 29 
P2P "HO3'" *HO3 H 0 0 N N N 57.755 37.456 12.234 3.176  1.753  -0.010 "HO3'" P2P 30 
P2P "H2'"  H2*  H 0 1 N N N 55.186 38.523 9.830  2.819  -1.329 0.450  "H2'"  P2P 31 
P2P "HO2'" *HO2 H 0 0 N N N 54.657 38.815 12.019 3.219  0.648  1.582  "HO2'" P2P 32 
P2P "H1'"  H1*  H 0 1 N N N 55.488 40.900 10.198 0.700  -2.176 0.994  "H1'"  P2P 33 
P2P H8     H8   H 0 1 N N N 54.900 40.171 13.050 -1.312 0.854  0.115  H8     P2P 34 
P2P H6     H6   H 0 1 N N N 59.012 41.806 10.559 1.197  -1.847 3.598  H6     P2P 35 
P2P HO11   HO11 H 0 0 N N N 61.012 44.347 13.693 -1.714 -0.424 7.051  HO11   P2P 36 
# 
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 
P2P P     O1P    DOUB N N 1  
P2P P     O2P    SING N N 2  
P2P P     O3P    SING N N 3  
P2P P     "O6'"  SING N N 4  
P2P O2P   HOP2   SING N N 5  
P2P O3P   HOP3   SING N N 6  
P2P "O6'" "C5'"  SING N N 7  
P2P "C5'" "C4'"  SING N N 8  
P2P "C5'" "H5'1" SING N N 9  
P2P "C5'" "H5'2" SING N N 10 
P2P "C4'" "O5'"  SING N N 11 
P2P "C4'" "C3'"  SING N N 12 
P2P "C4'" "H4'"  SING N N 13 
P2P "O5'" "C1'"  SING N N 14 
P2P "C3'" "O3'"  SING N N 15 
P2P "C3'" "C2'"  SING N N 16 
P2P "C3'" "H3'"  SING N N 17 
P2P "O3'" "HO3'" SING N N 18 
P2P "C2'" "O2'"  SING N N 19 
P2P "C2'" "C1'"  SING N N 20 
P2P "C2'" "H2'"  SING N N 21 
P2P "O2'" "HO2'" SING N N 22 
P2P "C1'" N7     SING N N 23 
P2P "C1'" "H1'"  SING N N 24 
P2P C8    N9     DOUB Y N 25 
P2P C8    N7     SING Y N 26 
P2P C8    H8     SING N N 27 
P2P N9    C4     SING Y N 28 
P2P C4    C5     DOUB Y N 29 
P2P C4    N3     SING Y N 30 
P2P C5    N7     SING Y N 31 
P2P C5    C6     SING Y N 32 
P2P N3    C2     DOUB Y N 33 
P2P C2    N1     SING Y N 34 
P2P C2    O11    SING N N 35 
P2P N1    C6     DOUB Y N 36 
P2P C6    H6     SING N N 37 
P2P O11   HO11   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 
P2P SMILES           ACDLabs              10.04 O=P(O)(O)OCC3OC(n2cnc1nc(O)ncc12)C(O)C3O                                                                                                                             
P2P InChI            InChI                1.02b InChI=1/C10H13N4O8P/c15-6-5(2-21-23(18,19)20)22-9(7(6)16)14-3-12-8-4(14)1-11-10(17)13-8/h1,3,5-7,9,15-16H,2H2,(H,11,13,17)(H2,18,19,20)/t5-,6-,7-,9+/m1/s1/f/h17-19H 
P2P InChIKey         InChI                1.02b BVZASCINAVSQNO-ZGBNXSDDDY                                                                                                                                            
P2P SMILES_CANONICAL CACTVS               3.341 O[C@H]1[C@@H](O)[C@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3nc(O)ncc23                                                                                                         
P2P SMILES           CACTVS               3.341 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3nc(O)ncc23                                                                                                               
P2P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c2c(ncn2[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)nc(n1)O                                                                                                      
P2P SMILES           "OpenEye OEToolkits" 1.5.0 c1c2c(ncn2C3C(C(C(O3)COP(=O)(O)O)O)O)nc(n1)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 
P2P "SYSTEMATIC NAME" ACDLabs              10.04 7-(5-O-phosphono-alpha-D-ribofuranosyl)-7H-purin-2-ol                                         
P2P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-hydroxypurin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate" 
# 
