data_MUM # _chem_comp.id MUM _chem_comp.name "5'-O-(dihydroxyphosphanyl)-5-methyl-5,6-dihydrouridine" _chem_comp.type "RNA linking" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C10 H17 N2 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-04 _chem_comp.pdbx_modified_date 2018-10-19 _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 324.224 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MUM _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 5ZQ1 _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 MUM C5 C1 C 0 1 N N R -1.445 5.176 -31.255 3.724 -1.305 1.110 C5 MUM 1 MUM C5M C2 C 0 1 N N N -0.951 6.560 -31.701 2.736 -2.346 1.640 C5M MUM 2 MUM C4 C3 C 0 1 N N N -0.256 4.238 -31.245 3.987 -1.560 -0.353 C4 MUM 3 MUM O4 O1 O 0 1 N N N 0.331 3.993 -32.291 4.940 -2.228 -0.690 O4 MUM 4 MUM N3 N1 N 0 1 N N N 0.136 3.689 -30.085 3.163 -1.044 -1.284 N3 MUM 5 MUM C6 C4 C 0 1 N N N -2.227 5.217 -29.910 3.129 0.095 1.278 C6 MUM 6 MUM N1 N2 N 0 1 N N N -1.371 4.813 -28.766 2.063 0.295 0.295 N1 MUM 7 MUM C2 C5 C 0 1 N N N -0.155 4.212 -28.888 2.154 -0.228 -0.938 C2 MUM 8 MUM O2 O2 O 0 1 N N N 0.684 4.131 -27.982 1.302 0.043 -1.762 O2 MUM 9 MUM "C1'" C6 C 0 1 N N R -2.003 5.204 -27.481 0.879 1.077 0.662 "C1'" MUM 10 MUM "O4'" O3 O 0 1 N N N -1.230 6.238 -26.876 -0.323 0.321 0.402 "O4'" MUM 11 MUM "C4'" C7 C 0 1 N N R -1.159 5.979 -25.478 -1.379 1.303 0.315 "C4'" MUM 12 MUM "C3'" C8 C 0 1 N N S -1.266 4.471 -25.286 -0.758 2.480 -0.470 "C3'" MUM 13 MUM "O3'" O4 O 0 1 N N N -1.649 4.134 -23.917 -1.222 3.728 0.049 "O3'" MUM 14 MUM "C2'" C9 C 0 1 N N R -2.115 4.027 -26.495 0.761 2.328 -0.236 "C2'" MUM 15 MUM "O2'" O5 O 0 1 N N N -3.498 3.689 -26.241 1.283 3.477 0.434 "O2'" MUM 16 MUM "C5'" C10 C 0 1 N N N 0.158 6.460 -24.925 -2.578 0.731 -0.443 "C5'" MUM 17 MUM "O5'" O6 O 0 1 N N N 0.370 7.824 -25.285 -3.162 -0.327 0.319 "O5'" MUM 18 MUM P P1 P 0 1 N N N 0.514 8.972 -24.162 -4.448 -1.159 -0.177 P MUM 19 MUM O2P O7 O 0 1 N N N 0.607 10.350 -24.773 -3.769 -2.366 -0.999 O2P MUM 20 MUM O1P O8 O 0 1 N N N 1.540 8.601 -23.131 -4.913 -1.896 1.176 O1P MUM 21 MUM H1 H1 H 0 1 N N N -2.145 4.816 -32.024 4.659 -1.373 1.666 H1 MUM 22 MUM H2 H2 H 0 1 N N N -1.796 7.264 -31.718 3.157 -3.344 1.516 H2 MUM 23 MUM H3 H3 H 0 1 N N N -0.187 6.921 -30.997 2.546 -2.161 2.697 H3 MUM 24 MUM H4 H4 H 0 1 N N N -0.515 6.487 -32.708 1.800 -2.275 1.085 H4 MUM 25 MUM H5 H5 H 0 1 N N N 0.673 2.846 -30.117 3.301 -1.265 -2.218 H5 MUM 26 MUM H6 H6 H 0 1 N N N -2.590 6.241 -29.740 2.721 0.199 2.283 H6 MUM 27 MUM H7 H7 H 0 1 N N N -3.084 4.530 -29.974 3.909 0.841 1.124 H7 MUM 28 MUM H8 H8 H 0 1 N N N -3.018 5.575 -27.685 0.927 1.365 1.712 H8 MUM 29 MUM H9 H9 H 0 1 N N N -1.985 6.474 -24.947 -1.678 1.628 1.311 H9 MUM 30 MUM H10 H10 H 0 1 N N N -0.258 4.063 -25.451 -0.994 2.398 -1.531 H10 MUM 31 MUM H11 H11 H 0 1 N N N -1.009 4.490 -23.312 -0.864 4.502 -0.407 H11 MUM 32 MUM H12 H12 H 0 1 N N N -1.616 3.160 -26.952 1.281 2.170 -1.181 H12 MUM 33 MUM H13 H13 H 0 1 N N N -3.540 2.962 -25.631 1.233 4.292 -0.085 H13 MUM 34 MUM H14 H14 H 0 1 N N N 0.147 6.370 -23.829 -3.317 1.516 -0.600 H14 MUM 35 MUM H15 H15 H 0 1 N N N 0.972 5.844 -25.335 -2.247 0.344 -1.407 H15 MUM 36 MUM H16 H16 H 0 1 N N N 0.691 10.998 -24.083 -4.404 -2.986 -1.383 H16 MUM 37 MUM H17 H17 H 0 1 N N N 1.604 9.293 -22.484 -5.694 -2.457 1.071 H17 MUM 38 # 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 MUM O4 C4 DOUB N N 1 MUM C5M C5 SING N N 2 MUM C5 C4 SING N N 3 MUM C5 C6 SING N N 4 MUM C4 N3 SING N N 5 MUM N3 C2 SING N N 6 MUM C6 N1 SING N N 7 MUM C2 N1 SING N N 8 MUM C2 O2 DOUB N N 9 MUM N1 "C1'" SING N N 10 MUM "C1'" "O4'" SING N N 11 MUM "C1'" "C2'" SING N N 12 MUM "O4'" "C4'" SING N N 13 MUM "C2'" "O2'" SING N N 14 MUM "C2'" "C3'" SING N N 15 MUM "C4'" "C3'" SING N N 16 MUM "C4'" "C5'" SING N N 17 MUM "C3'" "O3'" SING N N 18 MUM "O5'" "C5'" SING N N 19 MUM "O5'" P SING N N 20 MUM O2P P SING N N 21 MUM P O1P SING N N 22 MUM C5 H1 SING N N 23 MUM C5M H2 SING N N 24 MUM C5M H3 SING N N 25 MUM C5M H4 SING N N 26 MUM N3 H5 SING N N 27 MUM C6 H6 SING N N 28 MUM C6 H7 SING N N 29 MUM "C1'" H8 SING N N 30 MUM "C4'" H9 SING N N 31 MUM "C3'" H10 SING N N 32 MUM "O3'" H11 SING N N 33 MUM "C2'" H12 SING N N 34 MUM "O2'" H13 SING N N 35 MUM "C5'" H14 SING N N 36 MUM "C5'" H15 SING N N 37 MUM O2P H16 SING N N 38 MUM O1P H17 SING N N 39 # 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 MUM SMILES ACDLabs 12.01 "C1(C(NC(N(C1)C2OC(C(O)C2O)COP(O)O)=O)=O)C" MUM InChI InChI 1.03 "InChI=1S/C10H17N2O8P/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(20-9)3-19-21(17)18/h4-7,9,13-14,17-18H,2-3H2,1H3,(H,11,15,16)/t4-,5-,6-,7-,9-/m1/s1" MUM InChIKey InChI 1.03 DIQYSSQJRBHEDN-DMKSXPFUSA-N MUM SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CN([C@@H]2O[C@H](COP(O)O)[C@@H](O)[C@H]2O)C(=O)NC1=O" MUM SMILES CACTVS 3.385 "C[CH]1CN([CH]2O[CH](COP(O)O)[CH](O)[CH]2O)C(=O)NC1=O" MUM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(O)O)O)O" MUM SMILES "OpenEye OEToolkits" 2.0.6 "CC1CN(C(=O)NC1=O)C2C(C(C(O2)COP(O)O)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 MUM "SYSTEMATIC NAME" ACDLabs 12.01 "5'-O-(dihydroxyphosphanyl)-5-methyl-5,6-dihydrouridine" MUM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{R},3~{S},4~{R},5~{R})-5-[(5~{R})-5-methyl-2,4-bis(oxidanylidene)-1,3-diazinan-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphite" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MUM "Create component" 2018-06-04 PDBJ MUM "Modify model coordinates code" 2018-06-05 PDBJ MUM "Initial release" 2018-10-24 RCSB #