data_M0S # _chem_comp.id M0S _chem_comp.name "1,3-dimethyl-8-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,9-tetrahydro-2H-purin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H19 N5 O S2" _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 325.453 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M0S _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 6O9X _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 M0S C2 C1 C 0 1 Y N N -2.406 -8.446 24.628 1.688 -0.124 0.058 C2 M0S 1 M0S C4 C2 C 0 1 N N N -3.301 -6.045 25.823 4.420 0.072 -0.088 C4 M0S 2 M0S C5 C3 C 0 1 N N N -2.907 -6.892 28.057 4.748 -2.329 0.060 C5 M0S 3 M0S C6 C4 C 0 1 Y N N -2.492 -8.961 22.601 0.108 1.368 0.032 C6 M0S 4 M0S C7 C5 C 0 1 N N N -1.938 -11.538 21.399 -2.523 0.633 0.195 C7 M0S 5 M0S C8 C6 C 0 1 N N N -0.615 -11.623 22.128 -3.996 1.042 0.234 C8 M0S 6 M0S C9 C7 C 0 1 N N N 0.785 -12.353 23.998 -6.248 0.205 0.628 C9 M0S 7 M0S C11 C8 C 0 1 N N N -0.681 -13.630 25.370 -6.172 -1.752 -0.844 C11 M0S 8 M0S C12 C9 C 0 1 N N N -1.463 -12.849 24.296 -4.896 -0.889 -0.945 C12 M0S 9 M0S O O1 O 0 1 N N N -3.640 -5.025 26.441 5.630 0.173 -0.155 O M0S 10 M0S N N1 N 0 1 N N N -3.349 -6.160 24.380 3.671 1.188 -0.128 N M0S 11 M0S C C10 C 0 1 N N N -3.830 -4.983 23.640 4.325 2.494 -0.249 C M0S 12 M0S C1 C11 C 0 1 Y N N -3.025 -7.354 23.823 2.297 1.118 -0.057 C1 M0S 13 M0S N3 N2 N 0 1 Y N N -2.956 -7.705 22.504 1.295 2.043 -0.072 N3 M0S 14 M0S N2 N3 N 0 1 Y N N -2.180 -9.518 23.843 0.346 0.082 0.104 N2 M0S 15 M0S C3 C12 C 0 1 N N N -2.540 -8.362 26.041 2.538 -1.313 0.098 C3 M0S 16 M0S S S1 S 0 1 N N N -1.757 -9.680 27.038 1.851 -2.875 0.238 S M0S 17 M0S N1 N4 N 0 1 N N N -2.807 -7.076 26.617 3.877 -1.152 0.022 N1 M0S 18 M0S S1 S2 S 0 1 N N N -2.355 -9.848 21.115 -1.489 2.112 0.056 S1 M0S 19 M0S N4 N5 N 0 1 N N N -0.464 -12.657 23.218 -4.835 -0.158 0.347 N4 M0S 20 M0S C10 C13 C 0 1 N N N 0.728 -13.070 25.333 -7.062 -1.032 0.191 C10 M0S 21 M0S H1 H1 H 0 1 N N N -2.485 -7.769 28.569 5.015 -2.551 1.094 H1 M0S 22 M0S H2 H2 H 0 1 N N N -2.348 -5.992 28.351 4.226 -3.182 -0.371 H2 M0S 23 M0S H3 H3 H 0 1 N N N -3.964 -6.775 28.339 5.654 -2.129 -0.513 H3 M0S 24 M0S H4 H4 H 0 1 N N N -2.722 -12.010 22.009 -2.270 0.098 1.111 H4 M0S 25 M0S H5 H5 H 0 1 N N N -1.858 -12.062 20.435 -2.348 -0.015 -0.664 H5 M0S 26 M0S H6 H6 H 0 1 N N N 0.160 -11.829 21.374 -4.171 1.690 1.094 H6 M0S 27 M0S H7 H7 H 0 1 N N N -0.431 -10.639 22.584 -4.249 1.577 -0.681 H7 M0S 28 M0S H8 H8 H 0 1 N N N 1.664 -12.697 23.433 -6.388 0.394 1.693 H8 M0S 29 M0S H9 H9 H 0 1 N N N 0.859 -11.268 24.166 -6.542 1.078 0.046 H9 M0S 30 M0S H10 H10 H 0 1 N N N -1.130 -13.475 26.362 -6.676 -1.797 -1.809 H10 M0S 31 M0S H11 H11 H 0 1 N N N -0.674 -14.705 25.135 -5.924 -2.756 -0.499 H11 M0S 32 M0S H12 H12 H 0 1 N N N -1.811 -11.882 24.687 -4.017 -1.522 -1.065 H12 M0S 33 M0S H13 H13 H 0 1 N N N -2.325 -13.430 23.936 -4.975 -0.189 -1.776 H13 M0S 34 M0S H14 H14 H 0 1 N N N -4.014 -4.157 24.343 5.405 2.357 -0.292 H14 M0S 35 M0S H15 H15 H 0 1 N N N -3.071 -4.676 22.905 3.984 2.987 -1.159 H15 M0S 36 M0S H16 H16 H 0 1 N N N -4.765 -5.235 23.118 4.070 3.108 0.614 H16 M0S 37 M0S H17 H17 H 0 1 N N N -3.188 -7.172 21.690 1.403 3.004 -0.140 H17 M0S 38 M0S H20 H20 H 0 1 N N N 1.474 -13.877 25.379 -7.251 -1.683 1.045 H20 M0S 39 M0S H21 H21 H 0 1 N N N 0.895 -12.369 26.164 -8.002 -0.725 -0.267 H21 M0S 40 # # 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 M0S S1 C7 SING N N 1 M0S S1 C6 SING N N 2 M0S C7 C8 SING N N 3 M0S C8 N4 SING N N 4 M0S N3 C6 SING Y N 5 M0S N3 C1 SING Y N 6 M0S C6 N2 DOUB Y N 7 M0S N4 C9 SING N N 8 M0S N4 C12 SING N N 9 M0S C N SING N N 10 M0S C1 N SING N N 11 M0S C1 C2 DOUB Y N 12 M0S N2 C2 SING Y N 13 M0S C9 C10 SING N N 14 M0S C12 C11 SING N N 15 M0S N C4 SING N N 16 M0S C2 C3 SING N N 17 M0S C10 C11 SING N N 18 M0S C4 O DOUB N N 19 M0S C4 N1 SING N N 20 M0S C3 N1 SING N N 21 M0S C3 S DOUB N N 22 M0S N1 C5 SING N N 23 M0S C5 H1 SING N N 24 M0S C5 H2 SING N N 25 M0S C5 H3 SING N N 26 M0S C7 H4 SING N N 27 M0S C7 H5 SING N N 28 M0S C8 H6 SING N N 29 M0S C8 H7 SING N N 30 M0S C9 H8 SING N N 31 M0S C9 H9 SING N N 32 M0S C11 H10 SING N N 33 M0S C11 H11 SING N N 34 M0S C12 H12 SING N N 35 M0S C12 H13 SING N N 36 M0S C H14 SING N N 37 M0S C H15 SING N N 38 M0S C H16 SING N N 39 M0S N3 H17 SING N N 40 M0S C10 H20 SING N N 41 M0S C10 H21 SING N N 42 # # 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 M0S SMILES ACDLabs 12.01 "c12C(N(C(=O)N(C)c1nc(n2)SCCN3CCCC3)C)=S" M0S InChI InChI 1.03 "InChI=1S/C13H19N5OS2/c1-16-10-9(11(20)17(2)13(16)19)14-12(15-10)21-8-7-18-5-3-4-6-18/h3-8H2,1-2H3,(H,14,15)" M0S InChIKey InChI 1.03 KLAIFKHPSDRWRR-UHFFFAOYSA-N M0S SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)N(C)c2[nH]c(SCCN3CCCC3)nc2C1=S" M0S SMILES CACTVS 3.385 "CN1C(=O)N(C)c2[nH]c(SCCN3CCCC3)nc2C1=S" M0S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1c2c(nc([nH]2)SCCN3CCCC3)C(=S)N(C1=O)C" M0S SMILES "OpenEye OEToolkits" 2.0.7 "CN1c2c(nc([nH]2)SCCN3CCCC3)C(=S)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 M0S "SYSTEMATIC NAME" ACDLabs 12.01 "1,3-dimethyl-8-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,9-tetrahydro-2H-purin-2-one" M0S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1,3-dimethyl-8-(2-pyrrolidin-1-ylethylsulfanyl)-6-sulfanylidene-9~{H}-purin-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M0S "Create component" 2019-03-18 RCSB M0S "Initial release" 2019-12-25 RCSB ##