data_38T # _chem_comp.id 38T _chem_comp.name 5-methyluridine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-08 _chem_comp.pdbx_modified_date 2014-07-18 _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 258.228 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 38T _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 4QSW _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 38T OAC OAC O 0 1 N N N 28.334 44.472 -12.704 0.223 -1.043 -1.508 OAC 38T 1 38T CAM CAM C 0 1 N N N 27.317 44.579 -12.007 1.135 -0.633 -0.816 CAM 38T 2 38T NAI NAI N 0 1 N N N 26.294 43.725 -12.328 2.404 -0.950 -1.134 NAI 38T 3 38T CAL CAL C 0 1 N N N 25.067 43.731 -11.644 3.426 -0.503 -0.377 CAL 38T 4 38T OAB OAB O 0 1 N N N 24.275 42.890 -12.040 4.574 -0.789 -0.664 OAB 38T 5 38T CAK CAK C 0 1 N N N 24.857 44.622 -10.604 3.152 0.302 0.756 CAK 38T 6 38T CAA CAA C 0 1 N N N 23.652 44.662 -9.846 4.277 0.814 1.618 CAA 38T 7 38T CAG CAG C 0 1 N N N 25.916 45.506 -10.286 1.870 0.605 1.051 CAG 38T 8 38T NAR NAR N 0 1 N N N 27.146 45.473 -10.997 0.862 0.135 0.255 NAR 38T 9 38T "C1'" "C1'" C 0 1 N N R 28.249 46.418 -10.673 -0.529 0.469 0.572 "C1'" 38T 10 38T "O4'" "O4'" O 0 1 N N N 28.162 46.992 -9.301 -1.325 -0.733 0.666 "O4'" 38T 11 38T "C4'" "C4'" C 0 1 N N R 27.887 48.434 -9.448 -2.691 -0.300 0.482 "C4'" 38T 12 38T "C5'" "C5'" C 0 1 N N N 26.943 48.961 -8.379 -3.569 -1.477 0.052 "C5'" 38T 13 38T "O5'" "O5'" O 0 1 N N N 25.695 48.338 -8.688 -3.655 -2.422 1.120 "O5'" 38T 14 38T "C3'" "C3'" C 0 1 N N S 27.289 48.576 -10.881 -2.621 0.758 -0.642 "C3'" 38T 15 38T "O3'" "O3'" O 0 1 N N N 27.389 49.956 -11.395 -3.544 1.819 -0.389 "O3'" 38T 16 38T "C2'" "C2'" C 0 1 N N R 28.185 47.621 -11.654 -1.166 1.275 -0.581 "C2'" 38T 17 38T "O2'" "O2'" O 0 1 N N N 29.509 48.223 -11.896 -1.144 2.673 -0.286 "O2'" 38T 18 38T H1 H1 H 0 1 N N N 26.426 43.074 -13.076 2.583 -1.502 -1.911 H1 38T 19 38T H2 H2 H 0 1 N N N 23.725 45.449 -9.081 5.229 0.465 1.219 H2 38T 20 38T H3 H3 H 0 1 N N N 22.806 44.878 -10.514 4.262 1.904 1.624 H3 38T 21 38T H4 H4 H 0 1 N N N 23.494 43.689 -9.357 4.152 0.444 2.636 H4 38T 22 38T H5 H5 H 0 1 N N N 25.786 46.220 -9.486 1.642 1.217 1.911 H5 38T 23 38T H6 H6 H 0 1 N N N 29.217 45.911 -10.799 -0.580 1.031 1.505 H6 38T 24 38T H7 H7 H 0 1 N N N 28.831 48.998 -9.404 -3.075 0.144 1.400 H7 38T 25 38T H8 H8 H 0 1 N N N 27.287 48.672 -7.375 -4.567 -1.115 -0.194 H8 38T 26 38T H9 H9 H 0 1 N N N 26.859 50.056 -8.436 -3.131 -1.956 -0.824 H9 38T 27 38T H10 H10 H 0 1 N N N 25.038 48.616 -8.060 -4.197 -3.197 0.917 H10 38T 28 38T H11 H11 H 0 1 N N N 26.248 48.222 -10.891 -2.823 0.300 -1.610 H11 38T 29 38T H12 H12 H 0 1 N N N 26.818 50.524 -10.891 -4.468 1.537 -0.357 H12 38T 30 38T H13 H13 H 0 1 N N N 27.706 47.317 -12.596 -0.649 1.073 -1.519 H13 38T 31 38T H14 H14 H 0 1 N N N 30.052 47.611 -12.379 -1.585 3.222 -0.949 H14 38T 32 # 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 38T OAC CAM DOUB N N 1 38T NAI CAM SING N N 2 38T NAI CAL SING N N 3 38T OAB CAL DOUB N N 4 38T CAM NAR SING N N 5 38T "O2'" "C2'" SING N N 6 38T "C2'" "C3'" SING N N 7 38T "C2'" "C1'" SING N N 8 38T CAL CAK SING N N 9 38T "O3'" "C3'" SING N N 10 38T NAR "C1'" SING N N 11 38T NAR CAG SING N N 12 38T "C3'" "C4'" SING N N 13 38T "C1'" "O4'" SING N N 14 38T CAK CAG DOUB N N 15 38T CAK CAA SING N N 16 38T "C4'" "O4'" SING N N 17 38T "C4'" "C5'" SING N N 18 38T "O5'" "C5'" SING N N 19 38T NAI H1 SING N N 20 38T CAA H2 SING N N 21 38T CAA H3 SING N N 22 38T CAA H4 SING N N 23 38T CAG H5 SING N N 24 38T "C1'" H6 SING N N 25 38T "C4'" H7 SING N N 26 38T "C5'" H8 SING N N 27 38T "C5'" H9 SING N N 28 38T "O5'" H10 SING N N 29 38T "C3'" H11 SING N N 30 38T "O3'" H12 SING N N 31 38T "C2'" H13 SING N N 32 38T "O2'" H14 SING N N 33 # 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 38T SMILES ACDLabs 12.01 "O=C1NC(=O)N(C=C1C)C2OC(C(O)C2O)CO" 38T InChI InChI 1.03 "InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1" 38T InChIKey InChI 1.03 DWRXFEITVBNRMK-JXOAFFINSA-N 38T SMILES_CANONICAL CACTVS 3.385 "CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O" 38T SMILES CACTVS 3.385 "CC1=CN([CH]2O[CH](CO)[CH](O)[CH]2O)C(=O)NC1=O" 38T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O" 38T SMILES "OpenEye OEToolkits" 1.7.6 "CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)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 38T "SYSTEMATIC NAME" ACDLabs 12.01 5-methyluridine 38T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 38T "Create component" 2014-07-08 RCSB 38T "Initial release" 2014-07-23 RCSB #