data_RT # _chem_comp.id RT _chem_comp.name "RIBOSYLTHYMINE-5'-MONOPHOSPHATE" _chem_comp.type "RNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C10 H15 N2 O9 P" _chem_comp.mon_nstd_parent_comp_id T _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-06-01 _chem_comp.pdbx_modified_date 2009-01-07 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status OBS _chem_comp.pdbx_replaced_by 5MU _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 338.208 _chem_comp.one_letter_code T _chem_comp.three_letter_code RT _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 ? _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 RT OP3 O3P O 0 1 N Y N 7.693 154.577 25.292 1.198 0.588 -4.548 OP3 RT 1 RT P P P 0 1 N N N 8.883 153.775 25.650 2.787 0.324 -4.407 P RT 2 RT OP1 O1P O 0 1 N N N 8.797 152.787 26.748 3.659 1.172 -5.286 OP1 RT 3 RT OP2 O2P O 0 1 N N N ? ? ? 2.921 -1.270 -4.647 OP2 RT 4 RT "O5'" O5* O 0 1 N N N 9.372 152.990 24.358 3.063 0.476 -2.819 "O5'" RT 5 RT "C5'" C5* C 0 1 N N N 9.508 153.659 23.104 2.282 -0.292 -1.921 "C5'" RT 6 RT "C4'" C4* C 0 1 N N R 9.563 152.648 22.000 2.725 0.023 -0.498 "C4'" RT 7 RT "O4'" O4* O 0 1 N N N 10.775 151.867 22.130 2.470 1.422 -0.246 "O4'" RT 8 RT "C3'" C3* C 0 1 N N S 8.445 151.625 22.034 1.940 -0.742 0.560 "C3'" RT 9 RT "O3'" O3* O 0 1 N N N 7.289 152.121 21.378 2.742 -0.809 1.739 "O3'" RT 10 RT "C2'" C2* C 0 1 N N R 9.061 150.443 21.300 0.748 0.163 0.786 "C2'" RT 11 RT "O2'" O2* O 0 1 N N N 9.007 150.599 19.898 0.137 -0.058 2.041 "O2'" RT 12 RT "C1'" C1* C 0 1 N N R 10.520 150.524 21.754 1.373 1.543 0.675 "C1'" RT 13 RT N1 N1 N 0 1 N N N 10.847 149.651 22.907 0.452 2.524 0.177 N1 RT 14 RT C2 C2 C 0 1 N N N 11.315 148.376 22.650 -0.300 3.336 1.055 C2 RT 15 RT O2 O2 O 0 1 N N N 11.455 147.929 21.522 -0.225 3.269 2.283 O2 RT 16 RT N3 N3 N 0 1 N N N 11.615 147.640 23.773 -1.159 4.248 0.431 N3 RT 17 RT C4 C4 C 0 1 N N N 11.492 148.038 25.095 -1.338 4.427 -0.932 C4 RT 18 RT O4 O4 O 0 1 N N N 11.803 147.263 26.001 -2.112 5.251 -1.413 O4 RT 19 RT C5 C5 C 0 1 N N N 10.988 149.383 25.290 -0.514 3.537 -1.792 C5 RT 20 RT C5M C5M C 0 1 N N N 10.821 149.901 26.685 -0.651 3.669 -3.275 C5M RT 21 RT C6 C6 C 0 1 N N N 10.694 150.110 24.202 0.309 2.663 -1.199 C6 RT 22 RT HOP3 3HOP H 0 0 N N N 6.937 154.006 25.215 0.799 0.616 -5.443 HOP3 RT 23 RT HOP2 2HOP H 0 0 N N N 0.764 -0.515 0.230 2.886 -1.617 -5.563 HOP2 RT 24 RT "H5'" 1H5* H 0 1 N N N 10.435 154.252 23.104 1.229 -0.035 -2.051 "H5'" RT 25 RT "H5''" 2H5* H 0 0 N N N 8.646 154.324 22.949 2.428 -1.352 -2.133 "H5''" RT 26 RT "H4'" H4* H 0 1 N N N 9.494 153.237 21.073 3.804 -0.139 -0.410 "H4'" RT 27 RT "H3'" H3* H 0 1 N N N 8.102 151.366 23.047 1.675 -1.764 0.277 "H3'" RT 28 RT "HO3'" H3T H 0 0 N Y N 6.589 152.232 22.010 3.447 -0.153 1.628 "HO3'" RT 29 RT "H2'" H2* H 0 1 N N N 8.546 149.495 21.516 -0.000 0.004 -0.000 "H2'" RT 30 RT "HO2'" 2HO* H 0 0 N N N 8.100 150.634 19.618 -0.494 0.669 2.185 "HO2'" RT 31 RT "H1'" H1* H 0 1 N N N 11.142 150.180 20.915 1.754 1.910 1.633 "H1'" RT 32 RT H3 H3 H 0 1 N N N 11.960 146.714 23.618 -1.709 4.843 1.045 H3 RT 33 RT H71 1H5M H 0 1 N N N 10.228 149.185 27.273 -1.057 2.748 -3.690 H71 RT 34 RT H72 2H5M H 0 1 N N N 10.302 150.871 26.656 0.324 3.866 -3.719 H72 RT 35 RT H73 3H5M H 0 1 N N N 11.810 150.028 27.150 -1.320 4.497 -3.510 H73 RT 36 RT H6 H6 H 0 1 N N N 10.316 151.111 24.346 0.928 1.995 -1.790 H6 RT 37 # 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 RT OP3 P SING N N 1 RT OP3 HOP3 SING N N 2 RT P OP1 DOUB N N 3 RT P OP2 SING N N 4 RT P "O5'" SING N N 5 RT OP2 HOP2 SING N N 6 RT "O5'" "C5'" SING N N 7 RT "C5'" "C4'" SING N N 8 RT "C5'" "H5'" SING N N 9 RT "C5'" "H5''" SING N N 10 RT "C4'" "O4'" SING N N 11 RT "C4'" "C3'" SING N N 12 RT "C4'" "H4'" SING N N 13 RT "O4'" "C1'" SING N N 14 RT "C3'" "O3'" SING N N 15 RT "C3'" "C2'" SING N N 16 RT "C3'" "H3'" SING N N 17 RT "O3'" "HO3'" SING N N 18 RT "C2'" "O2'" SING N N 19 RT "C2'" "C1'" SING N N 20 RT "C2'" "H2'" SING N N 21 RT "O2'" "HO2'" SING N N 22 RT "C1'" N1 SING N N 23 RT "C1'" "H1'" SING N N 24 RT N1 C2 SING N N 25 RT N1 C6 SING N N 26 RT C2 O2 DOUB N N 27 RT C2 N3 SING N N 28 RT N3 C4 SING N N 29 RT N3 H3 SING N N 30 RT C4 O4 DOUB N N 31 RT C4 C5 SING N N 32 RT C5 C5M SING N N 33 RT C5 C6 DOUB N N 34 RT C5M H71 SING N N 35 RT C5M H72 SING N N 36 RT C5M H73 SING N N 37 RT C6 H6 SING N N 38 # 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 RT SMILES ACDLabs 10.04 "O=C1NC(=O)N(C=C1C)C2OC(C(O)C2O)COP(=O)(O)O" RT InChI InChI 1.02b "InChI=1/C10H15N2O9P/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(21-9)3-20-22(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1/f/h11,17-18H" RT InChIKey InChI 1.02b IGWHDMPTQKSDTL-KNTCMURSDW RT SMILES_CANONICAL CACTVS 3.341 "CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)NC1=O" RT SMILES CACTVS 3.341 "CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)NC1=O" RT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O" RT SMILES "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=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 RT "SYSTEMATIC NAME" ACDLabs 10.04 ;5-methyluridine 5'-(dihydrogen phosphate) ; RT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)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 RT "Create component" 2001-06-01 RCSB #