data_6AU # _chem_comp.id 6AU _chem_comp.name ;6-acetyluridine 5'-phosphate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 N2 O10 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-10-23 _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 366.218 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6AU _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 3EX0 _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 6AU O3P O3P O 0 1 N N N 27.293 -10.773 13.768 -4.579 -1.845 -0.603 O1 6AU 1 6AU P P P 0 1 N N N 26.269 -11.076 14.842 -4.638 -0.803 0.447 P1 6AU 2 6AU O1P O1P O 0 1 N N N 25.038 -11.715 14.313 -5.773 0.275 0.069 O2 6AU 3 6AU O2P O2P O 0 1 N N N 26.906 -11.815 15.980 -4.994 -1.485 1.861 O3 6AU 4 6AU "O5'" "O5'" O 0 1 N N N 25.897 -9.676 15.536 -3.211 -0.065 0.551 O4 6AU 5 6AU "C5'" "C5'" C 0 1 N N N 25.077 -8.709 14.890 -2.567 0.547 -0.568 C1 6AU 6 6AU "C4'" "C4'" C 0 1 N N R 25.071 -7.464 15.786 -1.235 1.153 -0.123 C2 6AU 7 6AU "C3'" "C3'" C 0 1 N N S 24.256 -7.651 17.051 -0.580 1.928 -1.287 C3 6AU 8 6AU "C2'" "C2'" C 0 1 N N R 22.913 -7.077 16.678 0.930 1.644 -1.125 C4 6AU 9 6AU "O2'" "O2'" O 0 1 N N N 22.236 -6.595 17.825 1.647 2.860 -0.899 O5 6AU 10 6AU "C1'" "C1'" C 0 1 N N R 23.273 -5.987 15.660 1.009 0.731 0.119 C5 6AU 11 6AU "O4'" "O4'" O 0 1 N N N 24.522 -6.338 15.087 -0.292 0.109 0.202 O6 6AU 12 6AU N1 N1 N 0 1 N N N 22.277 -5.752 14.599 2.052 -0.283 -0.058 N1 6AU 13 6AU C6 C6 C 0 1 N N N 21.665 -4.477 14.427 3.248 -0.149 0.617 C6 6AU 14 6AU C7 C7 C 0 1 N N N 22.443 -3.229 14.550 3.476 1.005 1.509 C7 6AU 15 6AU C72 C72 C 0 1 N N N 23.905 -3.273 14.480 4.401 0.873 2.691 C8 6AU 16 6AU O71 O71 O 0 1 N N N 21.814 -2.088 14.652 2.920 2.056 1.292 O7 6AU 17 6AU C5 C5 C 0 1 N N N 20.531 -4.348 13.551 4.215 -1.092 0.452 C9 6AU 18 6AU C4 C4 C 0 1 N N N 20.193 -5.448 12.805 3.943 -2.222 -0.446 C10 6AU 19 6AU O4 O4 O 0 1 N N N 19.289 -5.379 11.952 4.779 -3.088 -0.622 O8 6AU 20 6AU N3 N3 N 0 1 N N N 20.876 -6.583 12.914 2.749 -2.284 -1.071 N2 6AU 21 6AU C2 C2 C 0 1 N N N 21.876 -6.785 13.785 1.824 -1.328 -0.870 C11 6AU 22 6AU O2 O2 O 0 1 N N N 22.406 -7.904 13.843 0.756 -1.409 -1.445 O9 6AU 23 6AU "O3'" "O3'" O 0 1 N N N 24.843 -6.937 18.161 -0.842 3.328 -1.167 O10 6AU 24 6AU HO1P HO1P H 0 0 N N N 24.421 -11.852 15.023 -5.868 0.989 0.715 H1 6AU 25 6AU HO2P HO2P H 0 0 N N N 27.041 -12.722 15.733 -5.843 -1.949 1.871 H2 6AU 26 6AU "H5'" "H5'" H 0 1 N N N 25.483 -8.465 13.897 -2.386 -0.203 -1.338 H3 6AU 27 6AU "H5'A" "H5'A" H 0 0 N N N 24.057 -9.093 14.743 -3.207 1.333 -0.971 H4 6AU 28 6AU "H4'" "H4'" H 0 1 N N N 26.123 -7.292 16.058 -1.386 1.810 0.734 H5 6AU 29 6AU "H3'" "H3'" H 0 1 N N N 24.200 -8.699 17.380 -0.940 1.554 -2.245 H6 6AU 30 6AU "H2'" "H2'" H 0 1 N N N 22.209 -7.806 16.250 1.319 1.130 -2.004 H7 6AU 31 6AU "HO2'" "HO2'" H 0 0 N N N 22.856 -6.487 18.537 1.581 3.496 -1.625 H8 6AU 32 6AU "H1'" "H1'" H 0 1 N N N 23.308 -5.034 16.209 1.204 1.323 1.013 H9 6AU 33 6AU H72 H72 H 0 1 N N N 24.222 -3.284 13.427 4.806 -0.139 2.724 H10 6AU 34 6AU H72A H72A H 0 0 N N N 24.323 -2.386 14.979 5.218 1.588 2.595 H11 6AU 35 6AU H72B H72B H 0 0 N N N 24.269 -4.182 14.982 3.849 1.074 3.609 H12 6AU 36 6AU H5 H5 H 0 1 N N N 19.971 -3.427 13.484 5.161 -1.010 0.968 H13 6AU 37 6AU HN3 HN3 H 0 1 N N N 20.628 -7.337 12.306 2.555 -3.024 -1.666 H14 6AU 38 6AU "HO3'" "HO3'" H 0 0 N N N 24.972 -7.533 18.889 -0.454 3.862 -1.873 H15 6AU 39 # 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 6AU O3P P DOUB N N 1 6AU P "O5'" SING N N 2 6AU P O2P SING N N 3 6AU O1P P SING N N 4 6AU O1P HO1P SING N N 5 6AU O2P HO2P SING N N 6 6AU "C5'" "O5'" SING N N 7 6AU "C5'" "C4'" SING N N 8 6AU "C5'" "H5'" SING N N 9 6AU "C5'" "H5'A" SING N N 10 6AU "C4'" "C3'" SING N N 11 6AU "C4'" "H4'" SING N N 12 6AU "C3'" "O3'" SING N N 13 6AU "C3'" "H3'" SING N N 14 6AU "C2'" "C3'" SING N N 15 6AU "C2'" "O2'" SING N N 16 6AU "C2'" "H2'" SING N N 17 6AU "O2'" "HO2'" SING N N 18 6AU "C1'" "C2'" SING N N 19 6AU "C1'" "H1'" SING N N 20 6AU "O4'" "C4'" SING N N 21 6AU "O4'" "C1'" SING N N 22 6AU N1 "C1'" SING N N 23 6AU C6 N1 SING N N 24 6AU C6 C7 SING N N 25 6AU C7 O71 DOUB N N 26 6AU C72 C7 SING N N 27 6AU C72 H72 SING N N 28 6AU C72 H72A SING N N 29 6AU C72 H72B SING N N 30 6AU C5 C6 DOUB N N 31 6AU C5 H5 SING N N 32 6AU C4 C5 SING N N 33 6AU C4 N3 SING N N 34 6AU O4 C4 DOUB N N 35 6AU N3 C2 SING N N 36 6AU N3 HN3 SING N N 37 6AU C2 N1 SING N N 38 6AU C2 O2 DOUB N N 39 6AU "O3'" "HO3'" SING N N 40 # 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 6AU SMILES ACDLabs 10.04 "O=C(C=1N(C(=O)NC(=O)C=1)C2OC(C(O)C2O)COP(=O)(O)O)C" 6AU SMILES_CANONICAL CACTVS 3.341 "CC(=O)C1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O" 6AU SMILES CACTVS 3.341 "CC(=O)C1=CC(=O)NC(=O)N1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O" 6AU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)C1=CC(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O" 6AU SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)C1=CC(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O" 6AU InChI InChI 1.03 "InChI=1S/C11H15N2O10P/c1-4(14)5-2-7(15)12-11(18)13(5)10-9(17)8(16)6(23-10)3-22-24(19,20)21/h2,6,8-10,16-17H,3H2,1H3,(H,12,15,18)(H2,19,20,21)/t6-,8-,9-,10-/m1/s1" 6AU InChIKey InChI 1.03 DGRKHSCAMDBXTC-PEBGCTIMSA-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 6AU "SYSTEMATIC NAME" ACDLabs 10.04 ;6-acetyluridine 5'-(dihydrogen phosphate) ; 6AU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(6-ethanoyl-2,4-dioxo-pyrimidin-1-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 6AU "Create component" 2008-10-23 RCSB 6AU "Modify descriptor" 2011-06-04 RCSB #