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  
##
