data_U34 # _chem_comp.id U34 _chem_comp.name ;URIDINE 5'-MONOMETHYLPHOSPHATE ; _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 U _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-04-17 _chem_comp.pdbx_modified_date 2011-06-04 _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 338.208 _chem_comp.one_letter_code U _chem_comp.three_letter_code U34 _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 1B2M _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 U34 OXT OXT O 0 1 N N N ? ? ? 2.463 0.184 -4.238 OXT U34 1 U34 O3P O3P O 0 1 N Y N 7.314 25.542 -0.545 4.800 -1.332 -3.711 O3P U34 2 U34 P P P 0 1 N N N 7.051 27.008 -0.395 4.765 0.182 -3.142 P U34 3 U34 O1P O1P O 0 1 N N N 8.012 27.942 -0.984 5.581 0.412 -1.905 O1P U34 4 U34 O2P O2P O 0 1 N N N 6.965 27.351 1.170 5.209 1.055 -4.429 O2P U34 5 U34 "C5'" C5* C 0 1 N N N 4.912 28.701 -1.349 2.282 -0.292 -1.921 "C5'" U34 6 U34 "C4'" C4* C 0 1 N N R 3.481 28.761 -1.784 2.725 0.023 -0.498 "C4'" U34 7 U34 "O4'" O4* O 0 1 N N N 2.934 30.076 -1.566 2.470 1.422 -0.246 "O4'" U34 8 U34 "C3'" C3* C 0 1 N N S 3.344 28.433 -3.277 1.940 -0.742 0.560 "C3'" U34 9 U34 "O3'" O3* O 0 1 N N N 2.509 27.278 -3.460 2.742 -0.809 1.739 "O3'" U34 10 U34 "C2'" C2* C 0 1 N N R 2.713 29.679 -3.896 0.748 0.163 0.786 "C2'" U34 11 U34 "O2'" O2* O 0 1 N N N 1.735 29.329 -4.862 0.137 -0.058 2.041 "O2'" U34 12 U34 "C1'" C1* C 0 1 N N R 2.110 30.406 -2.702 1.373 1.543 0.675 "C1'" U34 13 U34 N1 N1 N 0 1 N N N 2.045 31.860 -2.872 0.452 2.524 0.177 N1 U34 14 U34 C2 C2 C 0 1 N N N 0.840 32.477 -2.573 -0.301 3.338 1.055 C2 U34 15 U34 O2 O2 O 0 1 N N N -0.180 31.841 -2.326 -0.226 3.271 2.284 O2 U34 16 U34 N3 N3 N 0 1 N N N 0.837 33.851 -2.596 -1.161 4.252 0.431 N3 U34 17 U34 C4 C4 C 0 1 N N N 1.914 34.659 -2.895 -1.338 4.427 -0.933 C4 U34 18 U34 O4 O4 O 0 1 N N N 1.807 35.873 -2.817 -2.105 5.242 -1.435 O4 U34 19 U34 C5 C5 C 0 1 N N N 3.135 33.939 -3.216 -0.516 3.539 -1.779 C5 U34 20 U34 C C C 0 1 N N S 5.489 27.349 -1.096 3.021 0.525 -2.971 C U34 21 U34 C6 C6 C 0 1 N N N 3.163 32.583 -3.195 0.308 2.664 -1.199 C6 U34 22 U34 HXT HXT H 0 1 N N N -0.850 0.185 -0.381 2.901 0.739 -4.906 HXT U34 23 U34 H3P H3P H 0 1 N N N 6.690 24.935 -0.162 5.669 -1.764 -3.856 H3P U34 24 U34 H2P H2P H 0 1 N N N 6.798 28.281 1.265 6.151 1.052 -4.702 H2P U34 25 U34 "H5'1" 1H5* H 0 0 N N N 5.548 29.244 -2.087 2.420 -1.361 -2.111 "H5'1" U34 26 U34 "H5'2" 2H5* H 0 0 N N N 5.053 29.340 -0.446 1.206 -0.105 -2.007 "H5'2" U34 27 U34 "H4'" H4* H 0 1 N N N 2.891 28.021 -1.194 3.804 -0.139 -0.410 "H4'" U34 28 U34 "H3'" H3* H 0 1 N N N 4.350 28.252 -3.723 1.675 -1.764 0.277 "H3'" U34 29 U34 HA HA H 0 1 N N N 2.424 27.075 -4.384 3.447 -0.153 1.628 HA U34 30 U34 "H2'" H2* H 0 1 N N N 3.502 30.311 -4.366 -0.000 0.004 -0.000 "H2'" U34 31 U34 HB HB H 0 1 N N N 1.343 30.104 -5.247 -0.494 0.669 2.185 HB U34 32 U34 "H1'" H1* H 0 1 N N N 1.080 30.017 -2.526 1.754 1.910 1.633 "H1'" U34 33 U34 H3 H3 H 0 1 N N N -0.043 34.316 -2.371 -1.712 4.848 1.042 H3 U34 34 U34 H5 H5 H 0 1 N N N 4.047 34.500 -3.479 -0.601 3.619 -2.856 H5 U34 35 U34 H H H 0 1 N N N 4.741 26.800 -0.477 2.853 1.595 -2.810 H U34 36 U34 H6 H6 H 0 1 N N N 4.099 32.055 -3.441 0.921 2.002 -1.802 H6 U34 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 U34 OXT C SING N N 1 U34 OXT HXT SING N N 2 U34 O3P P SING N N 3 U34 O3P H3P SING N N 4 U34 P O1P DOUB N N 5 U34 P O2P SING N N 6 U34 P C SING N N 7 U34 O2P H2P SING N N 8 U34 "C5'" "C4'" SING N N 9 U34 "C5'" C SING N N 10 U34 "C5'" "H5'1" SING N N 11 U34 "C5'" "H5'2" SING N N 12 U34 "C4'" "O4'" SING N N 13 U34 "C4'" "C3'" SING N N 14 U34 "C4'" "H4'" SING N N 15 U34 "O4'" "C1'" SING N N 16 U34 "C3'" "O3'" SING N N 17 U34 "C3'" "C2'" SING N N 18 U34 "C3'" "H3'" SING N N 19 U34 "O3'" HA SING N N 20 U34 "C2'" "O2'" SING N N 21 U34 "C2'" "C1'" SING N N 22 U34 "C2'" "H2'" SING N N 23 U34 "O2'" HB SING N N 24 U34 "C1'" N1 SING N N 25 U34 "C1'" "H1'" SING N N 26 U34 N1 C2 SING N N 27 U34 N1 C6 SING N N 28 U34 C2 O2 DOUB N N 29 U34 C2 N3 SING N N 30 U34 N3 C4 SING N N 31 U34 N3 H3 SING N N 32 U34 C4 O4 DOUB N N 33 U34 C4 C5 SING N N 34 U34 C5 C6 DOUB N N 35 U34 C5 H5 SING N N 36 U34 C H SING N N 37 U34 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 U34 SMILES ACDLabs 10.04 "O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CC(O)P(=O)(O)O" U34 SMILES_CANONICAL CACTVS 3.341 "O[C@H](C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O)[P](O)(O)=O" U34 SMILES CACTVS 3.341 "O[CH](C[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O)[P](O)(O)=O" U34 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CC(O)P(=O)(O)O)O)O" U34 SMILES "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)NC1=O)C2C(C(C(O2)CC(O)P(=O)(O)O)O)O" U34 InChI InChI 1.03 "InChI=1S/C10H15N2O9P/c13-5-1-2-12(10(17)11-5)9-8(16)7(15)4(21-9)3-6(14)22(18,19)20/h1-2,4,6-9,14-16H,3H2,(H,11,13,17)(H2,18,19,20)/t4-,6+,7-,8-,9-/m1/s1" U34 InChIKey InChI 1.03 FLYSTTLIYFQZMI-PMPOVCSBSA-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 U34 "SYSTEMATIC NAME" ACDLabs 10.04 "1-[(6S)-5-deoxy-6-C-phosphono-beta-D-ribo-hexofuranosyl]pyrimidine-2,4(1H,3H)-dione" U34 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]-1-hydroxy-ethyl]phosphonic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site U34 "Create component" 2000-04-17 RCSB U34 "Modify descriptor" 2011-06-04 RCSB #