data_U6M # _chem_comp.id U6M _chem_comp.name ;6-methyluridine 5'-(dihydrogen phosphate) ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 N2 O9 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-29 _chem_comp.pdbx_modified_date 2013-11-29 _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 ? _chem_comp.three_letter_code U6M _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 3WJW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 U6M O2 O2 O 0 1 N N N 15.916 38.626 37.102 1.042 1.029 1.316 O2 U6M 1 U6M C2 C2 C 0 1 N N N 15.574 39.582 36.385 2.069 1.025 0.665 C2 U6M 2 U6M N3 N3 N 0 1 N N N 14.258 39.887 36.297 2.988 1.987 0.870 N3 U6M 3 U6M C4 C4 C 0 1 N N N 13.845 40.929 35.560 4.132 1.998 0.157 C4 U6M 4 U6M O4 O4 O 0 1 N N N 12.598 41.105 35.478 4.964 2.868 0.342 O4 U6M 5 U6M C5 C5 C 0 1 N N N 14.716 41.501 34.645 4.358 0.988 -0.809 C5 U6M 6 U6M C6 C6 C 0 1 N N N 16.058 41.129 34.598 3.420 0.034 -0.994 C6 U6M 7 U6M C7 C7 C 0 1 N N N 16.799 41.286 33.289 3.635 -1.052 -2.016 C7 U6M 8 U6M N1 N1 N 0 1 N N N 16.530 40.266 35.655 2.274 0.057 -0.246 N1 U6M 9 U6M "C1'" "C1'" C 0 1 N N R 17.978 40.011 35.851 1.256 -0.978 -0.447 "C1'" U6M 10 U6M "O4'" "O4'" O 0 1 N N N 18.208 38.674 35.337 -0.051 -0.382 -0.599 "O4'" U6M 11 U6M "C2'" "C2'" C 0 1 N N R 18.473 39.996 37.264 1.109 -1.853 0.824 "C2'" U6M 12 U6M "O2'" "O2'" O 0 1 N N N 18.928 41.308 37.575 2.056 -2.923 0.818 "O2'" U6M 13 U6M "C3'" "C3'" C 0 1 N N S 19.629 39.028 37.189 -0.335 -2.392 0.681 "C3'" U6M 14 U6M "O3'" "O3'" O 0 1 N N N 20.758 39.683 36.579 -0.325 -3.708 0.123 "O3'" U6M 15 U6M "C4'" "C4'" C 0 1 N N R 19.132 37.988 36.210 -1.015 -1.400 -0.283 "C4'" U6M 16 U6M "C5'" "C5'" C 0 1 N N N 18.386 36.824 36.853 -2.234 -0.770 0.394 "C5'" U6M 17 U6M "O5'" "O5'" O 0 1 N N N 19.431 36.041 37.461 -2.915 0.071 -0.539 "O5'" U6M 18 U6M P P P 0 1 N N N 19.074 34.705 38.298 -4.246 0.896 -0.167 P U6M 19 U6M O3P O3P O 0 1 N N N 18.964 33.592 37.315 -5.271 -0.033 0.360 O3P U6M 20 U6M O1P O1P O 0 1 N N N 17.781 34.892 39.007 -3.898 2.001 0.951 O1P U6M 21 U6M O2P O2P O 0 1 N N N 20.250 34.570 39.236 -4.812 1.627 -1.485 O2P U6M 22 U6M H1 H1 H 0 1 N N N 13.587 39.330 36.786 2.826 2.676 1.534 H1 U6M 23 U6M H2 H2 H 0 1 N N N 14.348 42.248 33.957 5.268 0.980 -1.390 H2 U6M 24 U6M H5 H5 H 0 1 N N N 17.840 40.952 33.414 4.599 -0.905 -2.504 H5 U6M 25 U6M H6 H6 H 0 1 N N N 16.309 40.677 32.515 3.623 -2.024 -1.522 H6 U6M 26 U6M H7 H7 H 0 1 N N N 16.787 42.343 32.986 2.841 -1.013 -2.761 H7 U6M 27 U6M H8 H8 H 0 1 N N N 18.561 40.741 35.270 1.502 -1.594 -1.312 H8 U6M 28 U6M H9 H9 H 0 1 N N N 17.698 39.640 37.959 1.212 -1.250 1.725 H9 U6M 29 U6M H10 H10 H 0 1 N N N 19.249 41.329 38.469 2.003 -3.499 1.593 H10 U6M 30 U6M H11 H11 H 0 1 N N N 19.863 38.590 38.170 -0.840 -2.392 1.647 H11 U6M 31 U6M H12 H12 H 0 1 N N N 21.097 40.346 37.169 0.141 -4.360 0.664 H12 U6M 32 U6M H13 H13 H 0 1 N N N 19.982 37.596 35.632 -1.322 -1.916 -1.193 H13 U6M 33 U6M H14 H14 H 0 1 N N N 17.675 37.185 37.611 -2.908 -1.557 0.733 H14 U6M 34 U6M H15 H15 H 0 1 N N N 17.847 36.237 36.095 -1.909 -0.177 1.248 H15 U6M 35 U6M H16 H16 H 0 1 N N N 17.149 34.260 38.685 -3.232 2.645 0.674 H16 U6M 36 U6M H17 H17 H 0 1 N N N 20.730 33.776 39.031 -5.615 2.144 -1.335 H17 U6M 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 U6M C7 C6 SING N N 1 U6M C6 C5 DOUB N N 2 U6M C6 N1 SING N N 3 U6M C5 C4 SING N N 4 U6M "O4'" "C1'" SING N N 5 U6M "O4'" "C4'" SING N N 6 U6M O4 C4 DOUB N N 7 U6M C4 N3 SING N N 8 U6M N1 "C1'" SING N N 9 U6M N1 C2 SING N N 10 U6M "C1'" "C2'" SING N N 11 U6M "C4'" "C5'" SING N N 12 U6M "C4'" "C3'" SING N N 13 U6M N3 C2 SING N N 14 U6M C2 O2 DOUB N N 15 U6M "O3'" "C3'" SING N N 16 U6M "C5'" "O5'" SING N N 17 U6M "C3'" "C2'" SING N N 18 U6M "C2'" "O2'" SING N N 19 U6M O3P P DOUB N N 20 U6M "O5'" P SING N N 21 U6M P O1P SING N N 22 U6M P O2P SING N N 23 U6M N3 H1 SING N N 24 U6M C5 H2 SING N N 25 U6M C7 H5 SING N N 26 U6M C7 H6 SING N N 27 U6M C7 H7 SING N N 28 U6M "C1'" H8 SING N N 29 U6M "C2'" H9 SING N N 30 U6M "O2'" H10 SING N N 31 U6M "C3'" H11 SING N N 32 U6M "O3'" H12 SING N N 33 U6M "C4'" H13 SING N N 34 U6M "C5'" H14 SING N N 35 U6M "C5'" H15 SING N N 36 U6M O1P H16 SING N N 37 U6M O2P H17 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 U6M SMILES ACDLabs 12.01 "O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1C)C(O)C2O" U6M InChI InChI 1.03 "InChI=1S/C10H15N2O9P/c1-4-2-6(13)11-10(16)12(4)9-8(15)7(14)5(21-9)3-20-22(17,18)19/h2,5,7-9,14-15H,3H2,1H3,(H,11,13,16)(H2,17,18,19)/t5-,7-,8-,9-/m1/s1" U6M InChIKey InChI 1.03 CHBBJHPQYVYKFI-ZOQUXTDFSA-N U6M SMILES_CANONICAL CACTVS 3.385 "CC1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O" U6M SMILES CACTVS 3.385 "CC1=CC(=O)NC(=O)N1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O" U6M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=CC(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O" U6M SMILES "OpenEye OEToolkits" 1.7.6 "CC1=CC(=O)NC(=O)N1C2C(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 U6M "SYSTEMATIC NAME" ACDLabs 12.01 ;6-methyluridine 5'-(dihydrogen phosphate) ; U6M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3S,4R,5R)-5-[6-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)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 U6M "Create component" 2013-10-29 PDBJ U6M "Initial release" 2013-12-04 RCSB #