data_MNU # _chem_comp.id MNU _chem_comp.name ;(2R,4S)-1-[(4R)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]-5-[(METHYLAMINO)METHYL]-1,2,3,4-TETRAHYDROPYRIMIDINE-2,4-DIOL-5'-MON OPHOSPHATE ; _chem_comp.type "RNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C11 H18 N3 O9 P" _chem_comp.mon_nstd_parent_comp_id U _chem_comp.pdbx_synonyms "C5-(METHYLAMINO)METHYL-URIDINE-5'-MONOPHOSPHATE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-11-12 _chem_comp.pdbx_modified_date 2020-06-17 _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 367.249 _chem_comp.one_letter_code U _chem_comp.three_letter_code MNU _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 1XMO _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 MNU P P P 0 1 N N N 202.242 105.340 7.725 2.787 0.324 -4.407 P MNU 1 MNU OP2 O2P O 0 1 N N N 203.172 105.111 8.877 1.198 0.588 -4.548 OP2 MNU 2 MNU OP1 O1P O 0 1 N N N 202.008 106.728 7.226 3.659 1.172 -5.286 OP1 MNU 3 MNU "O5'" O5* O 0 1 N N N 200.840 104.714 8.140 3.063 0.476 -2.819 "O5'" MNU 4 MNU "C5'" C5* C 0 1 N N N 200.106 105.210 9.276 2.282 -0.292 -1.921 "C5'" MNU 5 MNU "C4'" C4* C 0 1 N N R 198.684 104.732 9.197 2.725 0.023 -0.498 "C4'" MNU 6 MNU "O4'" O4* O 0 1 N N N 198.036 105.365 8.073 2.470 1.422 -0.246 "O4'" MNU 7 MNU "C1'" C1* C 0 1 N N R 197.224 104.426 7.393 1.373 1.543 0.675 "C1'" MNU 8 MNU N1 N1 N 0 1 N N N 197.686 104.344 5.997 0.452 2.524 0.177 N1 MNU 9 MNU C6 C6 C 0 1 N N N 198.684 105.170 5.534 0.309 2.663 -1.199 C6 MNU 10 MNU C2 C2 C 0 1 N N N 197.090 103.424 5.159 -0.300 3.336 1.055 C2 MNU 11 MNU O2 O2 O 0 1 N N N 196.219 102.671 5.524 -0.225 3.269 2.283 O2 MNU 12 MNU N3 N3 N 0 1 N N N 197.562 103.415 3.874 -1.159 4.248 0.431 N3 MNU 13 MNU C4 C4 C 0 1 N N N 198.556 104.213 3.348 -1.338 4.427 -0.932 C4 MNU 14 MNU O4 O4 O 0 1 N N N 198.876 104.082 2.162 -2.112 5.251 -1.413 O4 MNU 15 MNU C5 C5 C 0 1 N N N 199.128 105.138 4.278 -0.514 3.537 -1.792 C5 MNU 16 MNU C7 C7 C 0 1 N N N 200.238 106.088 3.845 -0.651 3.669 -3.275 C7 MNU 17 MNU N8 N8 N 0 1 N N N 201.484 105.793 4.590 -1.691 2.773 -3.695 N8 MNU 18 MNU C9 C9 C 0 1 N N N 202.623 106.671 4.230 -1.910 2.836 -5.141 C9 MNU 19 MNU "C2'" C2* C 0 1 N N R 197.264 103.118 8.184 0.748 0.163 0.786 "C2'" MNU 20 MNU "O2'" O2* O 0 1 N N N 196.170 103.073 9.075 0.137 -0.058 2.041 "O2'" MNU 21 MNU "C3'" C3* C 0 1 N N S 198.585 103.248 8.919 1.940 -0.742 0.560 "C3'" MNU 22 MNU "O3'" O3* O 0 1 N N N 198.609 102.539 10.133 2.742 -0.809 1.739 "O3'" MNU 23 MNU OP3 O3P O 0 1 N Y N ? ? ? 2.921 -1.270 -4.647 OP3 MNU 24 MNU HOP2 2HOP H 0 0 N N N 203.321 104.228 9.194 0.799 0.616 -5.443 HOP2 MNU 25 MNU "H5'" 1H5* H 0 1 N N N 200.174 106.319 9.371 1.229 -0.035 -2.051 "H5'" MNU 26 MNU "H5''" 2H5* H 0 0 N N N 200.590 104.938 10.243 2.428 -1.352 -2.133 "H5''" MNU 27 MNU "H4'" H4* H 0 1 N N N 198.217 104.974 10.180 3.804 -0.139 -0.410 "H4'" MNU 28 MNU "H1'" H1* H 0 1 N N N 196.149 104.717 7.334 1.754 1.910 1.633 "H1'" MNU 29 MNU H6 H6 H 0 1 N N N 199.157 105.902 6.211 0.928 1.995 -1.790 H6 MNU 30 MNU HN3 HN3 H 0 1 N N N 197.127 102.743 3.242 -1.709 4.843 1.045 HN3 MNU 31 MNU H71 1H7 H 0 1 N N N 199.935 107.156 3.947 0.298 3.405 -3.741 H71 MNU 32 MNU H72 2H7 H 0 1 N N N 200.398 106.067 2.742 -0.911 4.701 -3.514 H72 MNU 33 MNU HN8 HN8 H 0 1 N N N 201.741 104.812 4.484 -1.449 1.806 -3.449 HN8 MNU 34 MNU H91 1H9 H 0 1 N N N 202.342 107.744 4.346 -2.471 1.959 -5.475 H91 MNU 35 MNU H92 2H9 H 0 1 N N N 203.561 106.449 4.791 -0.952 2.862 -5.668 H92 MNU 36 MNU H93 3H9 H 0 1 N N N 202.808 106.642 3.131 -2.476 3.735 -5.399 H93 MNU 37 MNU "H2'" H2* H 0 1 N N N 197.193 102.189 7.572 -0.000 0.004 -0.000 "H2'" MNU 38 MNU "HO2'" 2HO* H 0 0 N N N 196.195 102.260 9.566 0.677 0.400 2.708 "HO2'" MNU 39 MNU "H3'" H3* H 0 1 N N N 199.427 102.831 8.318 1.675 -1.764 0.277 "H3'" MNU 40 MNU "HO3'" H3T H 0 0 N Y N 198.547 101.607 9.959 3.626 -1.086 1.454 "HO3'" MNU 41 MNU HOP3 3HOP H 0 0 N N N -0.590 0.145 -0.730 2.886 -1.617 -5.563 HOP3 MNU 42 # # 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 MNU P OP2 SING N N 1 MNU P OP1 DOUB N N 2 MNU P "O5'" SING N N 3 MNU P OP3 SING N N 4 MNU OP2 HOP2 SING N N 5 MNU "O5'" "C5'" SING N N 6 MNU "C5'" "C4'" SING N N 7 MNU "C5'" "H5'" SING N N 8 MNU "C5'" "H5''" SING N N 9 MNU "C4'" "O4'" SING N N 10 MNU "C4'" "C3'" SING N N 11 MNU "C4'" "H4'" SING N N 12 MNU "O4'" "C1'" SING N N 13 MNU "C1'" N1 SING N N 14 MNU "C1'" "C2'" SING N N 15 MNU "C1'" "H1'" SING N N 16 MNU N1 C6 SING N N 17 MNU N1 C2 SING N N 18 MNU C6 C5 DOUB N N 19 MNU C6 H6 SING N N 20 MNU C2 O2 DOUB N N 21 MNU C2 N3 SING N N 22 MNU N3 C4 SING N N 23 MNU N3 HN3 SING N N 24 MNU C4 O4 DOUB N N 25 MNU C4 C5 SING N N 26 MNU C5 C7 SING N N 27 MNU C7 N8 SING N N 28 MNU C7 H71 SING N N 29 MNU C7 H72 SING N N 30 MNU N8 C9 SING N N 31 MNU N8 HN8 SING N N 32 MNU C9 H91 SING N N 33 MNU C9 H92 SING N N 34 MNU C9 H93 SING N N 35 MNU "C2'" "O2'" SING N N 36 MNU "C2'" "C3'" SING N N 37 MNU "C2'" "H2'" SING N N 38 MNU "O2'" "HO2'" SING N N 39 MNU "C3'" "O3'" SING N N 40 MNU "C3'" "H3'" SING N N 41 MNU "O3'" "HO3'" SING N N 42 MNU OP3 HOP3 SING N N 43 # # 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 MNU SMILES ACDLabs 10.04 "O=C1NC(=O)N(C=C1CNC)C2OC(C(O)C2O)COP(=O)(O)O" MNU SMILES_CANONICAL CACTVS 3.341 "CNCC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)NC1=O" MNU SMILES CACTVS 3.341 "CNCC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)NC1=O" MNU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNCC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O" MNU SMILES "OpenEye OEToolkits" 1.5.0 "CNCC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O" MNU InChI InChI 1.03 "InChI=1S/C11H18N3O9P/c1-12-2-5-3-14(11(18)13-9(5)17)10-8(16)7(15)6(23-10)4-22-24(19,20)21/h3,6-8,10,12,15-16H,2,4H2,1H3,(H,13,17,18)(H2,19,20,21)/t6-,7-,8-,10-/m1/s1" MNU InChIKey InChI 1.03 NLAYVTPUNIVXFK-FDDDBJFASA-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 MNU "SYSTEMATIC NAME" ACDLabs 10.04 "5-[(methylamino)methyl]uridine 5'-(dihydrogen phosphate)" MNU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(methylaminomethyl)-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 MNU "Create component" 2004-11-12 RCSB MNU "Modify descriptor" 2011-06-04 RCSB MNU "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MNU _pdbx_chem_comp_synonyms.name "C5-(METHYLAMINO)METHYL-URIDINE-5'-MONOPHOSPHATE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##