data_M5T # _chem_comp.id M5T _chem_comp.name "5-Methyluridine triphosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H17 N2 O15 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-28 _chem_comp.pdbx_modified_date 2018-05-04 _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 498.168 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M5T _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 5TFG _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 M5T C15 C1 C 0 1 N N N 93.707 18.386 -12.960 0.924 2.441 -0.179 C15 M5T 1 M5T C10 C2 C 0 1 N N R 96.444 19.102 -11.205 3.797 0.547 0.864 C10 M5T 2 M5T C11 C3 C 0 1 N N R 96.541 17.560 -11.835 4.386 1.757 0.095 C11 M5T 3 M5T C12 C4 C 0 1 N N S 96.132 17.684 -13.034 3.339 2.862 0.376 C12 M5T 4 M5T C13 C5 C 0 1 N N R 95.025 18.835 -13.018 2.068 2.085 0.772 C13 M5T 5 M5T C01 C6 C 0 1 N N N 93.644 18.082 -7.372 6.324 -3.658 1.347 C01 M5T 6 M5T C02 C7 C 0 1 N N N 94.951 18.647 -7.925 5.484 -2.717 0.524 C02 M5T 7 M5T C03 C8 C 0 1 N N N 95.170 18.639 -9.285 5.040 -1.556 1.052 C03 M5T 8 M5T N04 N1 N 0 1 N N N 96.296 19.114 -9.783 4.278 -0.712 0.291 N04 M5T 9 M5T C05 C9 C 0 1 N N N 97.232 19.616 -8.975 3.966 -1.028 -0.979 C05 M5T 10 M5T O06 O1 O 0 1 N N N 98.238 20.047 -9.428 3.288 -0.264 -1.638 O06 M5T 11 M5T N07 N2 N 0 1 N N N 97.070 19.643 -7.660 4.395 -2.179 -1.531 N07 M5T 12 M5T C08 C10 C 0 1 N N N 95.958 19.170 -7.112 5.153 -3.034 -0.816 C08 M5T 13 M5T O09 O2 O 0 1 N N N 95.819 19.205 -5.931 5.547 -4.073 -1.316 O09 M5T 14 M5T O14 O3 O 0 1 N N N 95.380 19.638 -11.746 2.373 0.683 0.671 O14 M5T 15 M5T O16 O4 O 0 1 N N N 93.643 17.419 -11.956 -0.278 1.808 0.264 O16 M5T 16 M5T P17 P1 P 0 1 N N N 92.237 16.966 -11.242 -1.686 1.964 -0.502 P17 M5T 17 M5T O18 O5 O 0 1 N N N 91.405 18.171 -10.902 -1.522 1.570 -1.919 O18 M5T 18 M5T O19 O6 O 0 1 N N N 92.616 16.114 -10.061 -2.172 3.496 -0.424 O19 M5T 19 M5T O20 O7 O 0 1 N N N 91.456 16.118 -12.393 -2.784 1.015 0.195 O20 M5T 20 M5T P21 P2 P 0 1 N N N 90.138 15.174 -12.211 -4.194 0.400 -0.281 P21 M5T 21 M5T O22 O8 O 0 1 N N N 89.629 15.222 -10.797 -5.315 1.555 -0.269 O22 M5T 22 M5T O23 O9 O 0 1 N N N 89.146 15.672 -13.230 -4.058 -0.142 -1.651 O23 M5T 23 M5T O24 O10 O 0 1 N N N 90.706 13.725 -12.666 -4.629 -0.781 0.723 O24 M5T 24 M5T P25 P3 P 0 1 N N N 90.246 12.266 -12.112 -5.647 -2.024 0.612 P25 M5T 25 M5T O26 O11 O 0 1 N N N 91.352 11.329 -12.513 -6.036 -2.532 2.090 O26 M5T 26 M5T O27 O12 O 0 1 N N N 88.977 11.824 -12.795 -6.872 -1.597 -0.100 O27 M5T 27 M5T O28 O13 O 0 1 N N N 90.064 12.347 -10.611 -4.944 -3.223 -0.200 O28 M5T 28 M5T O29 O14 O 0 1 N N N 97.267 18.146 -13.892 3.768 3.700 1.451 O29 M5T 29 M5T O30 O15 O 0 1 N N N 97.918 17.083 -11.758 5.665 2.121 0.620 O30 M5T 30 M5T H1 H1 H 0 1 N N N 93.034 19.223 -12.720 0.782 3.522 -0.189 H1 M5T 31 M5T H2 H2 H 0 1 N N N 93.416 17.946 -13.925 1.166 2.097 -1.184 H2 M5T 32 M5T H3 H3 H 0 1 N N N 97.365 19.629 -11.494 4.048 0.606 1.923 H3 M5T 33 M5T H4 H4 H 0 1 N N N 95.889 16.917 -11.225 4.452 1.545 -0.972 H4 M5T 34 M5T H5 H5 H 0 1 N N N 95.688 16.768 -13.452 3.161 3.453 -0.522 H5 M5T 35 M5T H6 H6 H 0 1 N N N 95.184 19.476 -13.898 1.788 2.330 1.797 H6 M5T 36 M5T H7 H7 H 0 1 N N N 93.641 18.169 -6.275 6.585 -4.530 0.747 H7 M5T 37 M5T H8 H8 H 0 1 N N N 92.796 18.646 -7.787 7.234 -3.150 1.665 H8 M5T 38 M5T H9 H9 H 0 1 N N N 93.553 17.023 -7.656 5.760 -3.977 2.224 H9 M5T 39 M5T H10 H10 H 0 1 N N N 94.416 18.242 -9.948 5.285 -1.295 2.071 H10 M5T 40 M5T H11 H11 H 0 1 N N N 97.789 20.022 -7.078 4.161 -2.391 -2.448 H11 M5T 41 M5T H12 H12 H 0 1 N N N 92.254 16.492 -9.268 -2.300 3.823 0.477 H12 M5T 42 M5T H13 H13 H 0 1 N N N 88.744 15.568 -10.790 -5.458 1.956 0.599 H13 M5T 43 M5T H14 H14 H 0 1 N N N 91.010 10.669 -13.105 -6.648 -3.281 2.100 H14 M5T 44 M5T H15 H15 H 0 1 N N N 89.175 12.101 -10.386 -4.134 -3.554 0.210 H15 M5T 45 M5T H16 H16 H 0 1 N N N 97.939 17.475 -13.916 4.565 4.212 1.257 H16 M5T 46 M5T H17 H17 H 0 1 N N N 98.177 17.007 -10.847 6.074 2.874 0.171 H17 M5T 47 # 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 M5T O29 C12 SING N N 1 M5T O23 P21 DOUB N N 2 M5T C12 C13 SING N N 3 M5T C12 C11 SING N N 4 M5T C13 C15 SING N N 5 M5T C13 O14 SING N N 6 M5T C15 O16 SING N N 7 M5T O27 P25 DOUB N N 8 M5T O24 P21 SING N N 9 M5T O24 P25 SING N N 10 M5T O26 P25 SING N N 11 M5T O20 P21 SING N N 12 M5T O20 P17 SING N N 13 M5T P21 O22 SING N N 14 M5T P25 O28 SING N N 15 M5T O16 P17 SING N N 16 M5T C11 O30 SING N N 17 M5T C11 C10 SING N N 18 M5T O14 C10 SING N N 19 M5T P17 O18 DOUB N N 20 M5T P17 O19 SING N N 21 M5T C10 N04 SING N N 22 M5T N04 C03 SING N N 23 M5T N04 C05 SING N N 24 M5T O06 C05 DOUB N N 25 M5T C03 C02 DOUB N N 26 M5T C05 N07 SING N N 27 M5T C02 C01 SING N N 28 M5T C02 C08 SING N N 29 M5T N07 C08 SING N N 30 M5T C08 O09 DOUB N N 31 M5T C15 H1 SING N N 32 M5T C15 H2 SING N N 33 M5T C10 H3 SING N N 34 M5T C11 H4 SING N N 35 M5T C12 H5 SING N N 36 M5T C13 H6 SING N N 37 M5T C01 H7 SING N N 38 M5T C01 H8 SING N N 39 M5T C01 H9 SING N N 40 M5T C03 H10 SING N N 41 M5T N07 H11 SING N N 42 M5T O19 H12 SING N N 43 M5T O22 H13 SING N N 44 M5T O26 H14 SING N N 45 M5T O28 H15 SING N N 46 M5T O29 H16 SING N N 47 M5T O30 H17 SING N N 48 # 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 M5T SMILES ACDLabs 12.01 "C(OP(=O)(O)OP(O)(=O)OP(O)(O)=O)C2C(C(C(N1C=C(C)C(NC1=O)=O)O2)O)O" M5T InChI InChI 1.03 "InChI=1S/C10H17N2O15P3/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1" M5T InChIKey InChI 1.03 RZCIEJXAILMSQK-JXOAFFINSA-N M5T SMILES_CANONICAL CACTVS 3.385 "CC1=CN([C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)NC1=O" M5T SMILES CACTVS 3.385 "CC1=CN([CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)C(=O)NC1=O" M5T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O" M5T SMILES "OpenEye OEToolkits" 2.0.6 "CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(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 M5T "SYSTEMATIC NAME" ACDLabs 12.01 ;5-methyluridine 5'-(tetrahydrogen triphosphate) ; M5T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[[(2~{R},3~{S},4~{R},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen 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 M5T "Create component" 2016-09-28 RCSB M5T "Initial release" 2018-05-09 RCSB #