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 2011-06-04 _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 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" PYY InChI InChI 1.03 "InChI=1S/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" PYY InChIKey InChI 1.03 UQFRVRKERMOLHL-DBIOUOCHSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PYY "Create component" 2000-10-27 RCSB PYY "Modify descriptor" 2011-06-04 RCSB #