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 ##