data_JMH # _chem_comp.id JMH _chem_comp.name "3-Methylcytidine- 5'-monophosphate" _chem_comp.type "RNA linking" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C10 H16 N3 O8 P" _chem_comp.mon_nstd_parent_comp_id C _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-12 _chem_comp.pdbx_modified_date 2019-04-19 _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 337.223 _chem_comp.one_letter_code C _chem_comp.three_letter_code JMH _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 6QZP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 JMH N1 N1 N 0 1 N N N 226.248 348.518 210.092 -2.083 0.035 0.009 N1 JMH 1 JMH C2 C1 C 0 1 N N N 225.500 347.351 210.361 -3.232 0.032 0.702 C2 JMH 2 JMH C5 C2 C 0 1 N N N 227.921 347.191 209.035 -2.786 1.847 -1.320 C5 JMH 3 JMH "C1'" C3 C 0 1 N N R 225.723 349.835 210.531 -1.051 -0.953 0.335 "C1'" JMH 4 JMH "C2'" C4 C 0 1 N N R 225.979 350.105 212.017 -0.830 -1.923 -0.853 "C2'" JMH 5 JMH "C3'" C5 C 0 1 N N S 227.239 350.954 211.944 0.619 -2.411 -0.608 "C3'" JMH 6 JMH C4 C6 C 0 1 N N N 227.214 346.025 209.280 -4.043 1.857 -0.560 C4 JMH 7 JMH "C4'" C7 C 0 1 N N R 226.977 351.800 210.717 1.234 -1.328 0.299 "C4'" JMH 8 JMH "C5'" C8 C 0 1 N N N 228.192 352.424 210.086 2.468 -0.725 -0.374 "C5'" JMH 9 JMH C6 C9 C 0 1 N N N 227.417 348.418 209.446 -1.850 0.934 -1.001 C6 JMH 10 JMH C31 C10 C 0 1 N N N 225.215 344.881 210.222 -5.452 0.891 1.226 C31 JMH 11 JMH N3 N2 N 0 1 N N N 225.985 346.097 209.953 -4.214 0.917 0.444 N3 JMH 12 JMH N4 N3 N 0 1 N N N 227.704 344.830 208.877 -4.984 2.725 -0.832 N4 JMH 13 JMH O2 O1 O 0 1 N N N 224.404 347.415 210.956 -3.391 -0.789 1.585 O2 JMH 14 JMH "O2'" O2 O 0 1 N N N 224.892 350.865 212.521 -1.752 -3.014 -0.799 "O2'" JMH 15 JMH "O3'" O3 O 0 1 N N N 227.510 351.709 213.109 0.614 -3.677 0.056 "O3'" JMH 16 JMH "O4'" O4 O 0 1 N N N 226.360 350.864 209.798 0.234 -0.313 0.491 "O4'" JMH 17 JMH "O5'" O5 O 0 1 N N N 229.262 351.497 210.007 3.099 0.193 0.521 "O5'" JMH 18 JMH OP1 O6 O 0 1 N N N 231.075 350.357 208.713 5.490 0.069 -0.277 OP1 JMH 19 JMH OP2 O7 O 0 1 N N N 231.271 352.869 209.383 4.109 2.029 -1.067 OP2 JMH 20 JMH P P1 P 0 1 N N N 230.429 351.698 208.949 4.430 1.014 0.141 P JMH 21 JMH OP3 O8 O 0 1 N Y N 229.648 352.118 207.612 4.931 1.848 1.424 OP3 JMH 22 JMH H1 H1 H 0 1 N N N 228.870 347.145 208.521 -2.614 2.562 -2.111 H1 JMH 23 JMH H2 H2 H 0 1 N N N 224.638 349.865 210.355 -1.320 -1.504 1.236 H2 JMH 24 JMH H3 H3 H 0 1 N N N 226.151 349.171 212.572 -0.908 -1.398 -1.805 H3 JMH 25 JMH H4 H4 H 0 1 N N N 228.089 350.289 211.729 1.164 -2.478 -1.549 H4 JMH 26 JMH H6 H6 H 0 1 N N N 226.261 352.593 210.977 1.510 -1.762 1.260 H6 JMH 27 JMH H7 H7 H 0 1 N N N 228.508 353.286 210.692 3.168 -1.521 -0.629 H7 JMH 28 JMH H8 H8 H 0 1 N N N 227.935 352.763 209.072 2.168 -0.201 -1.281 H8 JMH 29 JMH H9 H9 H 0 1 N N N 227.982 349.315 209.239 -0.915 0.910 -1.540 H9 JMH 30 JMH H10 H10 H 0 1 N N N 224.289 345.143 210.754 -6.287 0.631 0.576 H10 JMH 31 JMH H11 H11 H 0 1 N N N 224.964 344.388 209.271 -5.365 0.149 2.020 H11 JMH 32 JMH H12 H12 H 0 1 N N N 225.814 344.198 210.842 -5.625 1.874 1.665 H12 JMH 33 JMH H13 H13 H 0 1 N N N 227.095 344.075 209.119 -5.838 2.674 -0.375 H13 JMH 34 JMH H16 H16 H 0 1 N N N 225.031 351.044 213.444 -1.653 -3.649 -1.522 H16 JMH 35 JMH H17 H17 H 0 1 N N N 227.665 351.121 213.839 0.186 -4.383 -0.446 H17 JMH 36 JMH H18 H18 H 0 1 N N N 232.178 352.596 209.461 3.422 2.678 -0.862 H18 JMH 37 JMH H19 H19 H 0 1 N N N 229.755 351.439 206.956 5.732 2.368 1.268 H19 JMH 38 # # 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 JMH OP1 P DOUB N N 1 JMH N4 C4 DOUB N N 2 JMH P OP2 SING N N 3 JMH P "O5'" SING N N 4 JMH C5 C4 SING N N 5 JMH C5 C6 DOUB N N 6 JMH C4 N3 SING N N 7 JMH C6 N1 SING N N 8 JMH "O4'" "C1'" SING N N 9 JMH "O4'" "C4'" SING N N 10 JMH N3 C31 SING N N 11 JMH N3 C2 SING N N 12 JMH "O5'" "C5'" SING N N 13 JMH "C5'" "C4'" SING N N 14 JMH N1 C2 SING N N 15 JMH N1 "C1'" SING N N 16 JMH C2 O2 DOUB N N 17 JMH "C1'" "C2'" SING N N 18 JMH "C4'" "C3'" SING N N 19 JMH "C3'" "C2'" SING N N 20 JMH "C3'" "O3'" SING N N 21 JMH "C2'" "O2'" SING N N 22 JMH P OP3 SING N N 23 JMH C5 H1 SING N N 24 JMH "C1'" H2 SING N N 25 JMH "C2'" H3 SING N N 26 JMH "C3'" H4 SING N N 27 JMH "C4'" H6 SING N N 28 JMH "C5'" H7 SING N N 29 JMH "C5'" H8 SING N N 30 JMH C6 H9 SING N N 31 JMH C31 H10 SING N N 32 JMH C31 H11 SING N N 33 JMH C31 H12 SING N N 34 JMH N4 H13 SING N N 35 JMH "O2'" H16 SING N N 36 JMH "O3'" H17 SING N N 37 JMH OP2 H18 SING N N 38 JMH OP3 H19 SING N N 39 # # 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 JMH InChI InChI 1.03 "InChI=1S/C10H16N3O8P/c1-12-6(11)2-3-13(10(12)16)9-8(15)7(14)5(21-9)4-20-22(17,18)19/h2-3,5,7-9,11,14-15H,4H2,1H3,(H2,17,18,19)/b11-6-/t5-,7-,8-,9-/m1/s1" JMH InChIKey InChI 1.03 ZEGVEFNYAXGPPR-MJSKEWNISA-N JMH SMILES_CANONICAL CACTVS 3.385 "CN1C(=N)C=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C1=O" JMH SMILES CACTVS 3.385 "CN1C(=N)C=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C1=O" JMH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C\1/C=CN(C(=O)N1C)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O" JMH SMILES "OpenEye OEToolkits" 2.0.7 "CN1C(=N)C=CN(C1=O)C2C(C(C(O2)COP(=O)(O)O)O)O" # _pdbx_chem_comp_identifier.comp_id JMH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylidene-3-methyl-2-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 JMH "Create component" 2019-03-12 EBI JMH "Initial release" 2019-04-24 RCSB ##