data_PYY
# 
_chem_comp.id                                    PYY 
_chem_comp.name                                  "D-RIBOFURANOSYL-BENZENE-5'-MONOPHOSPHATE" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C11 H15 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-10-27 
_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                        290.206 
_chem_comp.one_letter_code                       N 
_chem_comp.three_letter_code                     PYY 
_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        1G2J 
_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 
PYY P      P    P 0 1 N N N -3.671  5.481 3.700 -0.756 0.009  -3.761 P      PYY 1  
PYY O1P    O1P  O 0 1 N N N -3.524  5.383 2.223 -1.386 -1.301 -3.491 O1P    PYY 2  
PYY O2P    O2P  O 0 1 N N N -3.023  6.608 4.435 -1.811 0.967  -4.510 O2P    PYY 3  
PYY "O5'"  O5*  O 0 1 N N N -5.230  5.499 4.067 -0.310 0.687  -2.370 "O5'"  PYY 4  
PYY "C5'"  C5*  C 0 1 N N N -6.121  4.485 3.561 0.620  -0.205 -1.755 "C5'"  PYY 5  
PYY "C4'"  C4*  C 0 1 N N R -7.311  4.262 4.491 1.085  0.381  -0.421 "C4'"  PYY 6  
PYY "O4'"  O4*  O 0 1 N N N -6.912  4.203 5.889 -0.035 0.540  0.477  "O4'"  PYY 7  
PYY "C1'"  C1*  C 0 1 N N S -7.988  4.635 6.710 0.541  0.612  1.799  "C1'"  PYY 8  
PYY C1     C1   C 0 1 Y N N -7.675  5.893 7.477 -0.491 0.275  2.844  C1     PYY 9  
PYY C6     C6   C 0 1 Y N N -6.465  6.548 7.289 -0.359 0.764  4.130  C6     PYY 10 
PYY C2     C2   C 0 1 Y N N -8.597  6.408 8.375 -1.574 -0.518 2.514  C2     PYY 11 
PYY C3     C3   C 0 1 Y N N -8.313  7.569 9.091 -2.519 -0.831 3.473  C3     PYY 12 
PYY C4     C4   C 0 1 Y N N -7.104  8.210 8.902 -2.386 -0.342 4.760  C4     PYY 13 
PYY C5     C5   C 0 1 Y N N -6.173  7.691 7.988 -1.306 0.455  5.088  C5     PYY 14 
PYY "C2'"  C2*  C 0 1 N N R -9.162  4.943 5.792 1.667  -0.444 1.796  "C2'"  PYY 15 
PYY "O2'"  O2*  O 0 1 N N N -10.017 3.809 5.698 2.794  0.018  2.544  "O2'"  PYY 16 
PYY "C3'"  C3*  C 0 1 N N S -8.439  5.274 4.492 2.034  -0.598 0.303  "C3'"  PYY 17 
PYY "O3'"  O3*  O 0 1 N N N -9.297  5.121 3.387 3.397  -0.231 0.082  "O3'"  PYY 18 
PYY O3P    O3P  O 0 1 N Y N -3.117  4.117 4.342 0.537  -0.198 -4.695 O3P    PYY 19 
PYY HOP2   2HOP H 0 0 N N N -3.116  6.670 5.378 -2.051 0.526  -5.336 HOP2   PYY 20 
PYY "H5'1" 1H5* H 0 0 N N N -6.454  4.718 2.523 1.479  -0.343 -2.411 "H5'1" PYY 21 
PYY "H5'2" 2H5* H 0 0 N N N -5.578  3.531 3.359 0.139  -1.168 -1.580 "H5'2" PYY 22 
PYY "H4'"  H4*  H 0 1 N N N -7.692  3.308 4.056 1.582  1.339  -0.582 "H4'"  PYY 23 
PYY "H1'"  H1*  H 0 1 N N N -8.201  3.828 7.449 0.952  1.605  1.980  "H1'"  PYY 24 
PYY H6     H6   H 0 1 N N N -5.724  6.154 6.573 0.484  1.388  4.386  H6     PYY 25 
PYY H2     H2   H 0 1 N N N -9.560  5.891 8.520 -1.678 -0.900 1.509  H2     PYY 26 
PYY H3     H3   H 0 1 N N N -9.044  7.980 9.806 -3.363 -1.455 3.217  H3     PYY 27 
PYY H4     H4   H 0 1 N N N -6.884  9.126 9.474 -3.126 -0.585 5.508  H4     PYY 28 
PYY H5     H5   H 0 1 N N N -5.202  8.186 7.817 -1.203 0.837  6.093  H5     PYY 29 
PYY "H2'"  H2*  H 0 1 N N N -9.839  5.764 6.123 1.305  -1.389 2.200  "H2'"  PYY 30 
PYY "HO'2" 2HO* H 0 0 N N N -10.749 4.001 5.124 3.484  -0.653 2.455  "HO'2" PYY 31 
PYY "H3'"  H3*  H 0 1 N N N -8.079  6.326 4.420 1.855  -1.620 -0.030 "H3'"  PYY 32 
PYY H3T    H3T  H 0 1 N Y N -10.004 5.755 3.387 3.940  -0.857 0.582  H3T    PYY 33 
PYY HOP3   3HOP H 0 0 N N N -3.210  4.179 5.285 0.917  0.677  -4.846 HOP3   PYY 34 
# 
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 
PYY P     O1P    DOUB N N 1  
PYY P     O2P    SING N N 2  
PYY P     "O5'"  SING N N 3  
PYY P     O3P    SING N N 4  
PYY O2P   HOP2   SING N N 5  
PYY "O5'" "C5'"  SING N N 6  
PYY "C5'" "C4'"  SING N N 7  
PYY "C5'" "H5'1" SING N N 8  
PYY "C5'" "H5'2" SING N N 9  
PYY "C4'" "O4'"  SING N N 10 
PYY "C4'" "C3'"  SING N N 11 
PYY "C4'" "H4'"  SING N N 12 
PYY "O4'" "C1'"  SING N N 13 
PYY "C1'" C1     SING N N 14 
PYY "C1'" "C2'"  SING N N 15 
PYY "C1'" "H1'"  SING N N 16 
PYY C1    C6     DOUB Y N 17 
PYY C1    C2     SING Y N 18 
PYY C6    C5     SING Y N 19 
PYY C6    H6     SING N N 20 
PYY C2    C3     DOUB Y N 21 
PYY C2    H2     SING N N 22 
PYY C3    C4     SING Y N 23 
PYY C3    H3     SING N N 24 
PYY C4    C5     DOUB Y N 25 
PYY C4    H4     SING N N 26 
PYY C5    H5     SING N N 27 
PYY "C2'" "O2'"  SING N N 28 
PYY "C2'" "C3'"  SING N N 29 
PYY "C2'" "H2'"  SING N N 30 
PYY "O2'" "HO'2" SING N N 31 
PYY "C3'" "O3'"  SING N N 32 
PYY "C3'" "H3'"  SING N N 33 
PYY "O3'" H3T    SING N N 34 
PYY O3P   HOP3   SING N N 35 
# 
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 
PYY SMILES           ACDLabs              10.04 "O=P(OCC2OC(c1ccccc1)C(O)C2O)(O)O"                                                                                                   
PYY InChI            InChI                1.02b "InChI=1/C11H15O7P/c12-9-8(6-17-19(14,15)16)18-11(10(9)13)7-4-2-1-3-5-7/h1-5,8-13H,6H2,(H2,14,15,16)/t8-,9-,10-,11+/m1/s1/f/h14-15H" 
PYY InChIKey         InChI                1.02b UQFRVRKERMOLHL-UEJYMYJDDP                                                                                                            
PYY SMILES_CANONICAL CACTVS               3.341 "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)c2ccccc2"                                                                              
PYY SMILES           CACTVS               3.341 "O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)c2ccccc2"                                                                                     
PYY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O"                                                                             
PYY SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C2C(C(C(O2)COP(=O)(O)O)O)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 
PYY "SYSTEMATIC NAME" ACDLabs              10.04 "(1S)-1,4-anhydro-1-phenyl-5-O-phosphono-D-ribitol"                             
PYY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5S)-3,4-dihydroxy-5-phenyl-oxolan-2-yl]methyl dihydrogen phosphate" 
# 
