data_PSU # _chem_comp.id PSU _chem_comp.name "PSEUDOURIDINE-5'-MONOPHOSPHATE" _chem_comp.type "RNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C9 H13 N2 O9 P" _chem_comp.mon_nstd_parent_comp_id U _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 324.181 _chem_comp.one_letter_code U _chem_comp.three_letter_code PSU _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 1EVV _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 PSU N1 N1 N 0 1 N N N 45.951 -8.341 4.943 -0.870 1.101 4.517 N1 PSU 1 PSU C2 C2 C 0 1 N N N 46.362 -7.425 4.009 -1.587 -0.035 4.567 C2 PSU 2 PSU N3 N3 N 0 1 N N N 47.688 -7.503 3.694 -1.510 -0.946 3.580 N3 PSU 3 PSU C4 C4 C 0 1 N N N 48.598 -8.394 4.227 -0.710 -0.728 2.516 C4 PSU 4 PSU C5 C5 C 0 1 N N N 48.053 -9.304 5.200 0.053 0.461 2.453 C5 PSU 5 PSU C6 C6 C 0 1 N N N 46.756 -9.231 5.507 -0.043 1.357 3.458 C6 PSU 6 PSU O2 O2 O 0 1 N N N 45.614 -6.612 3.505 -2.316 -0.243 5.518 O2 PSU 7 PSU O4 O4 O 0 1 N N N 49.766 -8.353 3.851 -0.639 -1.552 1.621 O4 PSU 8 PSU "C1'" C1* C 0 1 N N S 49.020 -10.144 6.016 0.959 0.726 1.278 "C1'" PSU 9 PSU "C2'" C2* C 0 1 N N R 49.879 -9.330 6.985 2.031 -0.380 1.165 "C2'" PSU 10 PSU "O2'" O2* O 0 1 N N N 51.185 -9.867 7.050 3.261 0.048 1.751 "O2'" PSU 11 PSU "C3'" C3* C 0 1 N N S 49.121 -9.511 8.293 2.199 -0.585 -0.357 "C3'" PSU 12 PSU "C4'" C4* C 0 1 N N R 48.635 -10.947 8.182 1.208 0.418 -0.986 "C4'" PSU 13 PSU "O3'" O3* O 0 1 N N N 50.001 -9.367 9.401 3.537 -0.286 -0.758 "O3'" PSU 14 PSU "O4'" O4* O 0 1 N N N 48.275 -11.076 6.785 0.217 0.649 0.042 "O4'" PSU 15 PSU "C5'" C5* C 0 1 N N N 47.442 -11.306 9.040 0.553 -0.178 -2.233 "C5'" PSU 16 PSU "O5'" O5* O 0 1 N N N 46.269 -10.652 8.557 -0.409 0.741 -2.751 "O5'" PSU 17 PSU P P P 0 1 N N N 44.869 -10.863 9.283 -1.056 0.052 -4.055 P PSU 18 PSU OP1 O1P O 0 1 N N N 43.953 -9.768 8.868 -1.701 -1.222 -3.670 OP1 PSU 19 PSU OP2 O2P O 0 1 N N N 45.141 -11.096 10.723 -2.156 1.039 -4.694 OP2 PSU 20 PSU OP3 O3P O 0 1 N Y N 44.318 -12.244 8.663 0.099 -0.236 -5.138 OP3 PSU 21 PSU HN1 HN1 H 0 1 N N N 45.171 -8.856 4.535 -0.940 1.745 5.239 HN1 PSU 22 PSU HN3 HN3 H 0 1 N N N 48.028 -6.837 2.999 -2.033 -1.761 3.631 HN3 PSU 23 PSU H6 H6 H 0 1 N N N 46.335 -9.928 6.250 0.529 2.273 3.426 H6 PSU 24 PSU "H1'" H1* H 0 1 N N N 49.706 -10.634 5.286 1.432 1.703 1.377 "H1'" PSU 25 PSU "H2'" H2* H 0 1 N N N 50.019 -8.260 6.703 1.683 -1.298 1.638 "H2'" PSU 26 PSU "HO2'" *HO2 H 0 0 N N N 51.718 -9.361 7.651 3.905 -0.656 1.596 "HO2'" PSU 27 PSU "H3'" H3* H 0 1 N N N 48.304 -8.768 8.449 1.936 -1.606 -0.635 "H3'" PSU 28 PSU "H4'" H4* H 0 1 N N N 49.434 -11.635 8.543 1.720 1.348 -1.235 "H4'" PSU 29 PSU "HO3'" *HO3 H 0 0 N Y N 49.528 -9.479 10.217 4.111 -0.924 -0.312 "HO3'" PSU 30 PSU "H5'" 1H5* H 0 1 N N N 47.301 -12.409 9.115 1.315 -0.369 -2.987 "H5'" PSU 31 PSU "H5''" 2H5* H 0 0 N N N 47.625 -11.088 10.118 0.058 -1.113 -1.971 "H5''" PSU 32 PSU HOP2 2HOP H 0 0 N N N 44.305 -11.222 11.156 -2.517 0.589 -5.470 HOP2 PSU 33 PSU HOP3 3HOP H 0 0 N N N 43.482 -12.370 9.096 0.493 0.617 -5.361 HOP3 PSU 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 PSU N1 C2 SING N N 1 PSU N1 C6 SING N N 2 PSU N1 HN1 SING N N 3 PSU C2 N3 SING N N 4 PSU C2 O2 DOUB N N 5 PSU N3 C4 SING N N 6 PSU N3 HN3 SING N N 7 PSU C4 C5 SING N N 8 PSU C4 O4 DOUB N N 9 PSU C5 C6 DOUB N N 10 PSU C5 "C1'" SING N N 11 PSU C6 H6 SING N N 12 PSU "C1'" "C2'" SING N N 13 PSU "C1'" "O4'" SING N N 14 PSU "C1'" "H1'" SING N N 15 PSU "C2'" "O2'" SING N N 16 PSU "C2'" "C3'" SING N N 17 PSU "C2'" "H2'" SING N N 18 PSU "O2'" "HO2'" SING N N 19 PSU "C3'" "C4'" SING N N 20 PSU "C3'" "O3'" SING N N 21 PSU "C3'" "H3'" SING N N 22 PSU "C4'" "O4'" SING N N 23 PSU "C4'" "C5'" SING N N 24 PSU "C4'" "H4'" SING N N 25 PSU "O3'" "HO3'" SING N N 26 PSU "C5'" "O5'" SING N N 27 PSU "C5'" "H5'" SING N N 28 PSU "C5'" "H5''" SING N N 29 PSU "O5'" P SING N N 30 PSU P OP1 DOUB N N 31 PSU P OP2 SING N N 32 PSU P OP3 SING N N 33 PSU OP2 HOP2 SING N N 34 PSU OP3 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 PSU SMILES ACDLabs 10.04 "O=P(OCC2OC(C1=CNC(=O)NC1=O)C(O)C2O)(O)O" PSU SMILES_CANONICAL CACTVS 3.341 "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O" PSU SMILES CACTVS 3.341 "O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O" PSU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O" PSU SMILES "OpenEye OEToolkits" 1.5.0 "C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)COP(=O)(O)O)O)O" PSU InChI InChI 1.03 "InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1" PSU InChIKey InChI 1.03 MOBMOJGXNHLLIR-GBNDHIKLSA-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 PSU "SYSTEMATIC NAME" ACDLabs 10.04 "(1S)-1,4-anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-ribitol" PSU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxy-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 PSU "Create component" 1999-07-08 RCSB PSU "Modify descriptor" 2011-06-04 RCSB #