data_MUM
# 
_chem_comp.id                                    MUM 
_chem_comp.name                                  "5'-O-(dihydroxyphosphanyl)-5-methyl-5,6-dihydrouridine" 
_chem_comp.type                                  "RNA linking" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C10 H17 N2 O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-06-04 
_chem_comp.pdbx_modified_date                    2018-10-19 
_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                        324.224 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MUM 
_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        5ZQ1 
_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 
MUM C5    C1  C 0 1 N N R -1.445 5.176  -31.255 3.724  -1.305 1.110  C5    MUM 1  
MUM C5M   C2  C 0 1 N N N -0.951 6.560  -31.701 2.736  -2.346 1.640  C5M   MUM 2  
MUM C4    C3  C 0 1 N N N -0.256 4.238  -31.245 3.987  -1.560 -0.353 C4    MUM 3  
MUM O4    O1  O 0 1 N N N 0.331  3.993  -32.291 4.940  -2.228 -0.690 O4    MUM 4  
MUM N3    N1  N 0 1 N N N 0.136  3.689  -30.085 3.163  -1.044 -1.284 N3    MUM 5  
MUM C6    C4  C 0 1 N N N -2.227 5.217  -29.910 3.129  0.095  1.278  C6    MUM 6  
MUM N1    N2  N 0 1 N N N -1.371 4.813  -28.766 2.063  0.295  0.295  N1    MUM 7  
MUM C2    C5  C 0 1 N N N -0.155 4.212  -28.888 2.154  -0.228 -0.938 C2    MUM 8  
MUM O2    O2  O 0 1 N N N 0.684  4.131  -27.982 1.302  0.043  -1.762 O2    MUM 9  
MUM "C1'" C6  C 0 1 N N R -2.003 5.204  -27.481 0.879  1.077  0.662  "C1'" MUM 10 
MUM "O4'" O3  O 0 1 N N N -1.230 6.238  -26.876 -0.323 0.321  0.402  "O4'" MUM 11 
MUM "C4'" C7  C 0 1 N N R -1.159 5.979  -25.478 -1.379 1.303  0.315  "C4'" MUM 12 
MUM "C3'" C8  C 0 1 N N S -1.266 4.471  -25.286 -0.758 2.480  -0.470 "C3'" MUM 13 
MUM "O3'" O4  O 0 1 N N N -1.649 4.134  -23.917 -1.222 3.728  0.049  "O3'" MUM 14 
MUM "C2'" C9  C 0 1 N N R -2.115 4.027  -26.495 0.761  2.328  -0.236 "C2'" MUM 15 
MUM "O2'" O5  O 0 1 N N N -3.498 3.689  -26.241 1.283  3.477  0.434  "O2'" MUM 16 
MUM "C5'" C10 C 0 1 N N N 0.158  6.460  -24.925 -2.578 0.731  -0.443 "C5'" MUM 17 
MUM "O5'" O6  O 0 1 N N N 0.370  7.824  -25.285 -3.162 -0.327 0.319  "O5'" MUM 18 
MUM P     P1  P 0 1 N N N 0.514  8.972  -24.162 -4.448 -1.159 -0.177 P     MUM 19 
MUM O2P   O7  O 0 1 N N N 0.607  10.350 -24.773 -3.769 -2.366 -0.999 O2P   MUM 20 
MUM O1P   O8  O 0 1 N N N 1.540  8.601  -23.131 -4.913 -1.896 1.176  O1P   MUM 21 
MUM H1    H1  H 0 1 N N N -2.145 4.816  -32.024 4.659  -1.373 1.666  H1    MUM 22 
MUM H2    H2  H 0 1 N N N -1.796 7.264  -31.718 3.157  -3.344 1.516  H2    MUM 23 
MUM H3    H3  H 0 1 N N N -0.187 6.921  -30.997 2.546  -2.161 2.697  H3    MUM 24 
MUM H4    H4  H 0 1 N N N -0.515 6.487  -32.708 1.800  -2.275 1.085  H4    MUM 25 
MUM H5    H5  H 0 1 N N N 0.673  2.846  -30.117 3.301  -1.265 -2.218 H5    MUM 26 
MUM H6    H6  H 0 1 N N N -2.590 6.241  -29.740 2.721  0.199  2.283  H6    MUM 27 
MUM H7    H7  H 0 1 N N N -3.084 4.530  -29.974 3.909  0.841  1.124  H7    MUM 28 
MUM H8    H8  H 0 1 N N N -3.018 5.575  -27.685 0.927  1.365  1.712  H8    MUM 29 
MUM H9    H9  H 0 1 N N N -1.985 6.474  -24.947 -1.678 1.628  1.311  H9    MUM 30 
MUM H10   H10 H 0 1 N N N -0.258 4.063  -25.451 -0.994 2.398  -1.531 H10   MUM 31 
MUM H11   H11 H 0 1 N N N -1.009 4.490  -23.312 -0.864 4.502  -0.407 H11   MUM 32 
MUM H12   H12 H 0 1 N N N -1.616 3.160  -26.952 1.281  2.170  -1.181 H12   MUM 33 
MUM H13   H13 H 0 1 N N N -3.540 2.962  -25.631 1.233  4.292  -0.085 H13   MUM 34 
MUM H14   H14 H 0 1 N N N 0.147  6.370  -23.829 -3.317 1.516  -0.600 H14   MUM 35 
MUM H15   H15 H 0 1 N N N 0.972  5.844  -25.335 -2.247 0.344  -1.407 H15   MUM 36 
MUM H16   H16 H 0 1 N N N 0.691  10.998 -24.083 -4.404 -2.986 -1.383 H16   MUM 37 
MUM H17   H17 H 0 1 N N N 1.604  9.293  -22.484 -5.694 -2.457 1.071  H17   MUM 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 
MUM O4    C4    DOUB N N 1  
MUM C5M   C5    SING N N 2  
MUM C5    C4    SING N N 3  
MUM C5    C6    SING N N 4  
MUM C4    N3    SING N N 5  
MUM N3    C2    SING N N 6  
MUM C6    N1    SING N N 7  
MUM C2    N1    SING N N 8  
MUM C2    O2    DOUB N N 9  
MUM N1    "C1'" SING N N 10 
MUM "C1'" "O4'" SING N N 11 
MUM "C1'" "C2'" SING N N 12 
MUM "O4'" "C4'" SING N N 13 
MUM "C2'" "O2'" SING N N 14 
MUM "C2'" "C3'" SING N N 15 
MUM "C4'" "C3'" SING N N 16 
MUM "C4'" "C5'" SING N N 17 
MUM "C3'" "O3'" SING N N 18 
MUM "O5'" "C5'" SING N N 19 
MUM "O5'" P     SING N N 20 
MUM O2P   P     SING N N 21 
MUM P     O1P   SING N N 22 
MUM C5    H1    SING N N 23 
MUM C5M   H2    SING N N 24 
MUM C5M   H3    SING N N 25 
MUM C5M   H4    SING N N 26 
MUM N3    H5    SING N N 27 
MUM C6    H6    SING N N 28 
MUM C6    H7    SING N N 29 
MUM "C1'" H8    SING N N 30 
MUM "C4'" H9    SING N N 31 
MUM "C3'" H10   SING N N 32 
MUM "O3'" H11   SING N N 33 
MUM "C2'" H12   SING N N 34 
MUM "O2'" H13   SING N N 35 
MUM "C5'" H14   SING N N 36 
MUM "C5'" H15   SING N N 37 
MUM O2P   H16   SING N N 38 
MUM O1P   H17   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 
MUM SMILES           ACDLabs              12.01 "C1(C(NC(N(C1)C2OC(C(O)C2O)COP(O)O)=O)=O)C"                                                                                                        
MUM InChI            InChI                1.03  "InChI=1S/C10H17N2O8P/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(20-9)3-19-21(17)18/h4-7,9,13-14,17-18H,2-3H2,1H3,(H,11,15,16)/t4-,5-,6-,7-,9-/m1/s1" 
MUM InChIKey         InChI                1.03  DIQYSSQJRBHEDN-DMKSXPFUSA-N                                                                                                                        
MUM SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1CN([C@@H]2O[C@H](COP(O)O)[C@@H](O)[C@H]2O)C(=O)NC1=O"                                                                                     
MUM SMILES           CACTVS               3.385 "C[CH]1CN([CH]2O[CH](COP(O)O)[CH](O)[CH]2O)C(=O)NC1=O"                                                                                             
MUM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(O)O)O)O"                                                                                   
MUM SMILES           "OpenEye OEToolkits" 2.0.6 "CC1CN(C(=O)NC1=O)C2C(C(C(O2)COP(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 
MUM "SYSTEMATIC NAME" ACDLabs              12.01 "5'-O-(dihydroxyphosphanyl)-5-methyl-5,6-dihydrouridine"                                                                                            
MUM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{R},3~{S},4~{R},5~{R})-5-[(5~{R})-5-methyl-2,4-bis(oxidanylidene)-1,3-diazinan-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphite" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
MUM "Create component"              2018-06-04 PDBJ 
MUM "Modify model coordinates code" 2018-06-05 PDBJ 
MUM "Initial release"               2018-10-24 RCSB 
# 
