data_M0P
#

_chem_comp.id                                   M0P
_chem_comp.name                                 "1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H19 N5 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-03-18
_chem_comp.pdbx_modified_date                   2019-12-20
_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                       325.387
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    M0P
_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       6OAL
_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
M0P  C11   C1   C  0  1  N  N  N  30.377   2.907   0.334  -4.373  -0.733   0.893  C11   M0P   1  
M0P  C12   C2   C  0  1  N  N  N  30.072   4.388  -0.058  -5.296  -1.936   0.679  C12   M0P   2  
M0P  C14   C3   C  0  1  N  N  N  29.523   3.807  -2.243  -6.708  -0.624  -0.744  C14   M0P   3  
M0P  C02   C4   C  0  1  N  N  N  25.798   4.270   0.073   4.179   0.850   0.116  C02   M0P   4  
M0P  C03   C5   C  0  1  Y  N  N  25.900   2.835   0.368   2.774   0.896   0.065  C03   M0P   5  
M0P  C04   C6   C  0  1  Y  N  N  24.839   2.096   0.949   2.061  -0.290  -0.074  C04   M0P   6  
M0P  C06   C7   C  0  1  Y  N  N  26.479   0.730   0.619   0.611   1.325   0.019  C06   M0P   7  
M0P  C08   C8   C  0  1  N  N  N  28.869  -0.417  -0.601  -2.063   0.768  -0.139  C08   M0P   8  
M0P  C09   C9   C  0  1  N  N  N  29.924   0.628  -0.110  -3.507   1.274  -0.150  C09   M0P   9  
M0P  C15   C10  C  0  1  N  N  N  29.726   2.276  -1.974  -5.798   0.593  -0.544  C15   M0P  10  
M0P  C18   C11  C  0  1  N  N  N  22.547   1.923   1.906   2.034  -2.748  -0.304  C18   M0P  11  
M0P  C19   C12  C  0  1  N  N  N  23.439   4.091   1.064   4.105  -1.482  -0.105  C19   M0P  12  
M0P  C21   C13  C  0  1  N  N  N  24.256   6.293   0.230   6.267  -0.394   0.083  C21   M0P  13  
M0P  N05   N1   N  0  1  Y  N  N  25.226   0.795   1.089   0.764   0.021  -0.096  N05   M0P  14  
M0P  N10   N2   N  0  1  N  N  N  29.565   2.032  -0.520  -4.424   0.135  -0.292  N10   M0P  15  
M0P  N16   N3   N  0  1  Y  N  N  26.914   1.965   0.152   1.832   1.915   0.123  N16   M0P  16  
M0P  N17   N4   N  0  1  N  N  N  23.673   2.713   1.265   2.760  -1.483  -0.157  N17   M0P  17  
M0P  N20   N5   N  0  1  N  N  N  24.509   4.849   0.458   4.804  -0.342   0.030  N20   M0P  18  
M0P  O01   O1   O  0  1  N  N  N  26.689   4.917  -0.411   4.824   1.878   0.232  O01   M0P  19  
M0P  O13   O2   O  0  1  N  N  N  30.321   4.641  -1.396  -6.621  -1.472   0.405  O13   M0P  20  
M0P  O22   O3   O  0  1  N  N  N  22.393   4.608   1.388   4.703  -2.538  -0.180  O22   M0P  21  
M0P  S07   S1   S  0  1  N  N  N  27.447  -0.688   0.571  -0.934   2.172   0.036  S07   M0P  22  
M0P  H111  H1   H  0  0  N  N  N  30.119   2.740   1.390  -4.703  -0.173   1.769  H111  M0P  23  
M0P  H112  H2   H  0  0  N  N  N  31.445   2.693   0.179  -3.352  -1.080   1.046  H112  M0P  24  
M0P  H121  H3   H  0  0  N  N  N  30.703   5.052   0.551  -4.935  -2.526  -0.164  H121  M0P  25  
M0P  H122  H4   H  0  0  N  N  N  29.012   4.598   0.150  -5.304  -2.553   1.577  H122  M0P  26  
M0P  H141  H5   H  0  0  N  N  N  29.789   4.016  -3.290  -7.738  -0.292  -0.874  H141  M0P  27  
M0P  H142  H6   H  0  0  N  N  N  28.464   4.053  -2.078  -6.388  -1.176  -1.628  H142  M0P  28  
M0P  H082  H7   H  0  0  N  N  N  28.461  -0.068  -1.561  -1.925   0.084   0.697  H082  M0P  29  
M0P  H081  H8   H  0  0  N  N  N  29.381  -1.379  -0.748  -1.854   0.248  -1.074  H081  M0P  30  
M0P  H091  H9   H  0  0  N  N  N  29.983   0.583   0.987  -3.717   1.795   0.785  H091  M0P  31  
M0P  H092  H10  H  0  0  N  N  N  30.903   0.372  -0.541  -3.646   1.959  -0.987  H092  M0P  32  
M0P  H151  H11  H  0  0  N  N  N  28.976   1.698  -2.533  -5.818   1.213  -1.441  H151  M0P  33  
M0P  H152  H12  H  0  0  N  N  N  30.734   1.973  -2.292  -6.150   1.174   0.308  H152  M0P  34  
M0P  H183  H13  H  0  0  N  N  N  21.689   2.587   2.087   1.895  -2.966  -1.363  H183  M0P  35  
M0P  H182  H14  H  0  0  N  N  N  22.243   1.107   1.234   2.607  -3.551   0.160  H182  M0P  36  
M0P  H181  H15  H  0  0  N  N  N  22.893   1.501   2.861   1.062  -2.667   0.182  H181  M0P  37  
M0P  H212  H16  H  0  0  N  N  N  23.244   6.548   0.578   6.663   0.615   0.192  H212  M0P  38  
M0P  H211  H17  H  0  0  N  N  N  24.995   6.887   0.787   6.578  -1.001   0.933  H211  M0P  39  
M0P  H213  H18  H  0  0  N  N  N  24.341   6.515  -0.844   6.648  -0.836  -0.838  H213  M0P  40  
M0P  H161  H21  H  0  0  N  N  N  27.801   2.170  -0.262   2.011   2.864   0.218  H161  M0P  41  
#   #
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
M0P  C14  C15   SING  N  N   1  
M0P  C14  O13   SING  N  N   2  
M0P  C15  N10   SING  N  N   3  
M0P  O13  C12   SING  N  N   4  
M0P  C08  C09   SING  N  N   5  
M0P  C08  S07   SING  N  N   6  
M0P  N10  C09   SING  N  N   7  
M0P  N10  C11   SING  N  N   8  
M0P  O01  C02   DOUB  N  N   9  
M0P  C12  C11   SING  N  N  10  
M0P  C02  C03   SING  N  N  11  
M0P  C02  N20   SING  N  N  12  
M0P  N16  C03   SING  Y  N  13  
M0P  N16  C06   SING  Y  N  14  
M0P  C21  N20   SING  N  N  15  
M0P  C03  C04   DOUB  Y  N  16  
M0P  N20  C19   SING  N  N  17  
M0P  S07  C06   SING  N  N  18  
M0P  C06  N05   DOUB  Y  N  19  
M0P  C04  N05   SING  Y  N  20  
M0P  C04  N17   SING  N  N  21  
M0P  C19  N17   SING  N  N  22  
M0P  C19  O22   DOUB  N  N  23  
M0P  N17  C18   SING  N  N  24  
M0P  C11  H111  SING  N  N  25  
M0P  C11  H112  SING  N  N  26  
M0P  C12  H121  SING  N  N  27  
M0P  C12  H122  SING  N  N  28  
M0P  C14  H141  SING  N  N  29  
M0P  C14  H142  SING  N  N  30  
M0P  C08  H082  SING  N  N  31  
M0P  C08  H081  SING  N  N  32  
M0P  C09  H091  SING  N  N  33  
M0P  C09  H092  SING  N  N  34  
M0P  C15  H151  SING  N  N  35  
M0P  C15  H152  SING  N  N  36  
M0P  C18  H183  SING  N  N  37  
M0P  C18  H182  SING  N  N  38  
M0P  C18  H181  SING  N  N  39  
M0P  C21  H212  SING  N  N  40  
M0P  C21  H211  SING  N  N  41  
M0P  C21  H213  SING  N  N  42  
M0P  N16  H161  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
M0P  SMILES            ACDLabs               12.01  "C1COCCN1CCSc3nc2c(C(N(C(N2C)=O)C)=O)n3"  
M0P  InChI             InChI                 1.03   "InChI=1S/C13H19N5O3S/c1-16-10-9(11(19)17(2)13(16)20)14-12(15-10)22-8-5-18-3-6-21-7-4-18/h3-8H2,1-2H3,(H,14,15)"  
M0P  InChIKey          InChI                 1.03   ZLIJABXMFRYUIA-UHFFFAOYSA-N  
M0P  SMILES_CANONICAL  CACTVS                3.385  "CN1C(=O)N(C)c2nc([nH]c2C1=O)SCCN3CCOCC3"  
M0P  SMILES            CACTVS                3.385  "CN1C(=O)N(C)c2nc([nH]c2C1=O)SCCN3CCOCC3"  
M0P  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN1c2c([nH]c(n2)SCCN3CCOCC3)C(=O)N(C1=O)C"  
M0P  SMILES            "OpenEye OEToolkits"  2.0.7  "CN1c2c([nH]c(n2)SCCN3CCOCC3)C(=O)N(C1=O)C"  
#   #
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
M0P  "SYSTEMATIC NAME"  ACDLabs               12.01  "1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione"  
M0P  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-7~{H}-purine-2,6-dione"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
M0P  "Create component"  2019-03-18  RCSB  
M0P  "Initial release"   2019-12-25  RCSB  
##
