data_ADU # _chem_comp.id ADU _chem_comp.name "3'-DEOXY-3'-ACETAMIDO-URIDINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "((((3'-DEOXY-3'-URIDINYL)-AMINO)CARBONYL)METHYL)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2021-03-01 _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 285.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ADU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 9RSA _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 ADU N1 N1 N 0 1 N N N 44.008 14.526 59.152 -1.148 -1.993 1.106 N1 ADU 1 ADU C2 C2 C 0 1 N N N 44.429 15.247 60.286 -2.003 -1.808 2.218 C2 ADU 2 ADU O2 O2 O 0 1 N N N 43.663 15.965 60.912 -3.101 -1.251 2.153 O2 ADU 3 ADU N3 N3 N 0 1 N N N 45.765 15.145 60.690 -1.516 -2.308 3.434 N3 ADU 4 ADU C4 C4 C 0 1 N N N 46.764 14.393 60.096 -0.306 -2.950 3.642 C4 ADU 5 ADU O4 O4 O 0 1 N N N 47.914 14.383 60.557 0.079 -3.372 4.728 O4 ADU 6 ADU C5 C5 C 0 1 N N N 46.305 13.663 58.941 0.526 -3.103 2.431 C5 ADU 7 ADU C6 C6 C 0 1 N N N 44.995 13.729 58.501 0.076 -2.632 1.267 C6 ADU 8 ADU "C1'" C1* C 0 1 N N R 42.538 14.619 58.740 -1.516 -1.531 -0.202 "C1'" ADU 9 ADU "O4'" O4* O 0 1 N N N 42.112 13.726 57.696 -0.960 -2.420 -1.183 "O4'" ADU 10 ADU "C4'" C4* C 0 1 N N S 41.179 14.423 56.752 -0.319 -1.645 -2.216 "C4'" ADU 11 ADU "C5'" C5* C 0 1 N N N 41.626 14.122 55.322 1.188 -1.832 -2.085 "C5'" ADU 12 ADU "O5'" O5* O 0 1 N N N 41.715 12.731 55.012 1.493 -3.201 -2.286 "O5'" ADU 13 ADU "C3'" C3* C 0 1 N N S 41.299 15.852 57.104 -0.760 -0.199 -2.006 "C3'" ADU 14 ADU "N3'" N3* N 0 1 N N N 40.214 16.732 56.735 -1.981 0.073 -2.731 "N3'" ADU 15 ADU "C8'" C8* C 0 1 N N N 40.552 17.975 56.376 -2.000 0.602 -4.006 "C8'" ADU 16 ADU "O8'" O8* O 0 1 N N N 41.736 18.357 56.312 -1.025 0.906 -4.683 "O8'" ADU 17 ADU "C9'" C9* C 0 1 N N N 39.417 18.925 55.993 -3.372 0.799 -4.562 "C9'" ADU 18 ADU "C2'" C2* C 0 1 N N R 41.663 15.873 58.589 -0.964 -0.149 -0.503 "C2'" ADU 19 ADU "O2'" O2* O 0 1 N N N ? ? ? -1.843 0.875 -0.083 "O2'" ADU 20 ADU HN3 HN3 H 0 1 N N N 46.042 15.680 61.512 -2.113 -2.187 4.247 HN3 ADU 21 ADU H5 H5 H 0 1 N N N 46.991 13.020 58.364 1.487 -3.595 2.518 H5 ADU 22 ADU H6 H6 H 0 1 N N N 44.731 13.132 57.611 0.671 -2.734 0.365 H6 ADU 23 ADU "H1'" H1* H 0 1 N N N 42.354 14.359 59.808 -2.608 -1.572 -0.266 "H1'" ADU 24 ADU "H4'" H4* H 0 1 N N N 40.115 14.096 56.824 -0.636 -2.042 -3.187 "H4'" ADU 25 ADU "H5'1" 1H5* H 0 0 N N N 40.964 14.641 54.590 1.516 -1.533 -1.089 "H5'1" ADU 26 ADU "H5'2" 2H5* H 0 0 N N N 42.592 14.632 55.101 1.706 -1.235 -2.837 "H5'2" ADU 27 ADU "HO5'" *HO5 H 0 0 N N N 41.992 12.543 54.123 2.031 -3.487 -1.528 "HO5'" ADU 28 ADU "H3'" H3* H 0 1 N N N 42.090 16.311 56.467 -0.030 0.534 -2.360 "H3'" ADU 29 ADU "HN3'" *HN3 H 0 0 N N N 39.225 16.479 56.728 -2.867 -0.135 -2.280 "HN3'" ADU 30 ADU "H9'1" 1H9* H 0 0 N N N 39.698 19.961 55.693 -3.573 1.850 -4.824 "H9'1" ADU 31 ADU "H9'2" 2H9* H 0 0 N N N 38.801 18.461 55.187 -3.534 0.231 -5.492 "H9'2" ADU 32 ADU "H9'3" 3H9* H 0 0 N N N 38.673 18.968 56.823 -4.197 0.503 -3.895 "H9'3" ADU 33 ADU "H2'" H2* H 0 1 N N N 41.794 16.460 59.527 0.002 0.002 -0.005 "H2'" ADU 34 ADU "HO2'" *HO2 H 0 0 N N N -0.541 0.775 -0.093 -1.876 1.537 -0.796 "HO2'" ADU 35 # # 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 ADU N1 C2 SING N N 1 ADU N1 C6 SING N N 2 ADU N1 "C1'" SING N N 3 ADU C2 O2 DOUB N N 4 ADU C2 N3 SING N N 5 ADU N3 C4 SING N N 6 ADU N3 HN3 SING N N 7 ADU C4 O4 DOUB N N 8 ADU C4 C5 SING N N 9 ADU C5 C6 DOUB N N 10 ADU C5 H5 SING N N 11 ADU C6 H6 SING N N 12 ADU "C1'" "O4'" SING N N 13 ADU "C1'" "C2'" SING N N 14 ADU "C1'" "H1'" SING N N 15 ADU "O4'" "C4'" SING N N 16 ADU "C4'" "C5'" SING N N 17 ADU "C4'" "C3'" SING N N 18 ADU "C4'" "H4'" SING N N 19 ADU "C5'" "O5'" SING N N 20 ADU "C5'" "H5'1" SING N N 21 ADU "C5'" "H5'2" SING N N 22 ADU "O5'" "HO5'" SING N N 23 ADU "C3'" "N3'" SING N N 24 ADU "C3'" "C2'" SING N N 25 ADU "C3'" "H3'" SING N N 26 ADU "N3'" "C8'" SING N N 27 ADU "N3'" "HN3'" SING N N 28 ADU "C8'" "O8'" DOUB N N 29 ADU "C8'" "C9'" SING N N 30 ADU "C9'" "H9'1" SING N N 31 ADU "C9'" "H9'2" SING N N 32 ADU "C9'" "H9'3" SING N N 33 ADU "C2'" "O2'" SING N N 34 ADU "C2'" "H2'" SING N N 35 ADU "O2'" "HO2'" SING N N 36 # # 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 ADU SMILES ACDLabs 10.04 "O=C1NC(=O)N(C=C1)C2OC(C(NC(=O)C)C2O)CO" ADU SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)N2C=CC(=O)NC2=O" ADU SMILES CACTVS 3.341 "CC(=O)N[CH]1[CH](O)[CH](O[CH]1CO)N2C=CC(=O)NC2=O" ADU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=CC(=O)NC2=O)CO" ADU SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC1C(OC(C1O)N2C=CC(=O)NC2=O)CO" ADU InChI InChI 1.03 "InChI=1S/C11H15N3O6/c1-5(16)12-8-6(4-15)20-10(9(8)18)14-3-2-7(17)13-11(14)19/h2-3,6,8-10,15,18H,4H2,1H3,(H,12,16)(H,13,17,19)/t6-,8-,9?,10-/m1/s1" ADU InChIKey InChI 1.03 BUUSLPRPRSICHU-JLRHVRHOSA-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 ADU "SYSTEMATIC NAME" ACDLabs 10.04 "3'-(acetylamino)-3'-deoxyuridine" ADU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ADU "Create component" 1999-07-08 RCSB ADU "Modify descriptor" 2011-06-04 RCSB ADU "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ADU _pdbx_chem_comp_synonyms.name "((((3'-DEOXY-3'-URIDINYL)-AMINO)CARBONYL)METHYL)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##