data_RN7 # _chem_comp.id RN7 _chem_comp.name "2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(morpholin-4-yl)ethyl]acetamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H25 N5 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-17 _chem_comp.pdbx_modified_date 2020-05-29 _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 407.553 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RN7 _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 6VUT _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 RN7 C26 C1 C 0 1 N N N 22.740 -14.060 33.142 7.295 2.364 0.572 C26 RN7 1 RN7 C25 C2 C 0 1 N N N 21.584 -14.802 32.455 8.184 1.440 -0.266 C25 RN7 2 RN7 C22 C3 C 0 1 Y N N 21.167 -12.685 34.453 5.476 0.748 0.063 C22 RN7 3 RN7 C23 C4 C 0 1 Y N N 20.168 -12.902 33.418 6.384 -0.234 0.068 C23 RN7 4 RN7 C24 C5 C 0 1 N N N 20.274 -14.014 32.372 7.885 -0.012 0.113 C24 RN7 5 RN7 N18 N1 N 0 1 Y N N 19.125 -9.839 35.638 2.830 -1.741 -0.058 N18 RN7 6 RN7 C15 C6 C 0 1 N N N 19.452 -13.878 40.372 -8.875 -0.668 0.829 C15 RN7 7 RN7 C13 C7 C 0 1 N N N 18.337 -12.529 38.796 -9.390 1.161 -0.630 C13 RN7 8 RN7 C12 C8 C 0 1 N N N 17.834 -11.710 39.988 -7.948 1.664 -0.528 C12 RN7 9 RN7 C16 C9 C 0 1 N N N 19.052 -12.932 41.508 -7.427 -0.183 0.946 C16 RN7 10 RN7 C06 C10 C 0 1 N N N 20.513 -7.433 38.766 -0.909 -0.311 -0.134 C06 RN7 11 RN7 C02 C11 C 0 1 Y N N 21.481 -10.985 36.415 2.914 1.044 -0.001 C02 RN7 12 RN7 C04 C12 C 0 1 Y N N 19.832 -9.388 36.663 1.745 -0.974 -0.073 C04 RN7 13 RN7 N01 N2 N 0 1 N N N 22.731 -11.555 36.856 2.931 2.427 0.026 N01 RN7 14 RN7 N03 N3 N 0 1 Y N N 20.971 -9.954 37.049 1.778 0.350 -0.046 N03 RN7 15 RN7 S05 S1 S 0 1 N N N 19.236 -7.947 37.567 0.171 -1.763 -0.133 S05 RN7 16 RN7 C07 C13 C 0 1 N N N 20.125 -7.827 40.196 -2.349 -0.755 -0.183 C07 RN7 17 RN7 N08 N4 N 0 1 N N N 19.858 -9.212 40.530 -3.337 0.161 -0.192 N08 RN7 18 RN7 C09 C14 C 0 1 N N N 19.476 -9.597 41.879 -4.736 -0.271 -0.239 C09 RN7 19 RN7 C10 C15 C 0 1 N N N 18.497 -10.790 41.881 -5.649 0.957 -0.240 C10 RN7 20 RN7 N11 N5 N 0 1 N N N 18.784 -11.666 40.997 -7.052 0.524 -0.288 N11 RN7 21 RN7 O14 O1 O 0 1 N N N 19.470 -13.263 39.115 -9.727 0.450 0.565 O14 RN7 22 RN7 O17 O2 O 0 1 N N N 20.039 -6.997 41.036 -2.618 -1.938 -0.214 O17 RN7 23 RN7 C19 C16 C 0 1 Y N N 19.554 -10.891 34.936 4.020 -1.125 -0.013 C19 RN7 24 RN7 S20 S2 S 0 1 Y N N 18.940 -11.722 33.615 5.621 -1.817 0.017 S20 RN7 25 RN7 C21 C17 C 0 1 Y N N 20.752 -11.493 35.308 4.109 0.273 0.016 C21 RN7 26 RN7 C27 C18 C 0 1 N N N 22.400 -13.582 34.550 5.846 2.226 0.101 C27 RN7 27 RN7 H1 H1 H 0 1 N N N 23.603 -14.739 33.203 7.365 2.082 1.623 H1 RN7 28 RN7 H2 H2 H 0 1 N N N 23.005 -13.185 32.531 7.621 3.396 0.449 H2 RN7 29 RN7 H3 H3 H 0 1 N N N 21.391 -15.729 33.016 7.973 1.592 -1.325 H3 RN7 30 RN7 H4 H4 H 0 1 N N N 21.898 -15.052 31.431 9.232 1.663 -0.068 H4 RN7 31 RN7 H5 H5 H 0 1 N N N 20.202 -13.561 31.372 8.375 -0.682 -0.594 H5 RN7 32 RN7 H6 H6 H 0 1 N N N 19.437 -14.712 32.519 8.254 -0.209 1.120 H6 RN7 33 RN7 H7 H7 H 0 1 N N N 18.733 -14.710 40.342 -8.954 -1.386 0.013 H7 RN7 34 RN7 H8 H8 H 0 1 N N N 20.458 -14.270 40.583 -9.176 -1.143 1.763 H8 RN7 35 RN7 H9 H9 H 0 1 N N N 18.578 -11.844 37.970 -10.064 2.009 -0.751 H9 RN7 36 RN7 H10 H10 H 0 1 N N N 17.543 -13.221 38.479 -9.483 0.496 -1.488 H10 RN7 37 RN7 H11 H11 H 0 1 N N N 17.616 -10.685 39.654 -7.668 2.157 -1.459 H11 RN7 38 RN7 H12 H12 H 0 1 N N N 16.915 -12.171 40.379 -7.866 2.371 0.298 H12 RN7 39 RN7 H13 H13 H 0 1 N N N 18.153 -13.322 42.008 -7.338 0.495 1.795 H13 RN7 40 RN7 H14 H14 H 0 1 N N N 19.875 -12.865 42.234 -6.768 -1.038 1.091 H14 RN7 41 RN7 H15 H15 H 0 1 N N N 21.465 -7.919 38.506 -0.739 0.269 0.773 H15 RN7 42 RN7 H16 H16 H 0 1 N N N 20.633 -6.341 38.715 -0.689 0.305 -1.005 H16 RN7 43 RN7 H17 H17 H 0 1 N N N 23.068 -11.047 37.649 2.106 2.919 0.159 H17 RN7 44 RN7 H18 H18 H 0 1 N N N 22.590 -12.512 37.108 3.768 2.904 -0.086 H18 RN7 45 RN7 H19 H19 H 0 1 N N N 19.938 -9.913 39.822 -3.122 1.107 -0.166 H19 RN7 46 RN7 H20 H20 H 0 1 N N N 20.381 -9.878 42.438 -4.906 -0.851 -1.146 H20 RN7 47 RN7 H21 H21 H 0 1 N N N 18.993 -8.740 42.370 -4.956 -0.887 0.633 H21 RN7 48 RN7 H22 H22 H 0 1 N N N 17.482 -10.413 41.686 -5.478 1.537 0.667 H22 RN7 49 RN7 H23 H23 H 0 1 N N N 18.526 -11.267 42.872 -5.429 1.573 -1.112 H23 RN7 50 RN7 H25 H25 H 0 1 N N N 22.185 -14.445 35.197 5.187 2.749 0.793 H25 RN7 51 RN7 H26 H26 H 0 1 N N N 23.245 -13.014 34.966 5.745 2.653 -0.896 H26 RN7 52 # # 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 RN7 C24 C25 SING N N 1 RN7 C24 C23 SING N N 2 RN7 C25 C26 SING N N 3 RN7 C26 C27 SING N N 4 RN7 C23 S20 SING Y N 5 RN7 C23 C22 DOUB Y N 6 RN7 S20 C19 SING Y N 7 RN7 C22 C27 SING N N 8 RN7 C22 C21 SING Y N 9 RN7 C19 C21 DOUB Y N 10 RN7 C19 N18 SING Y N 11 RN7 C21 C02 SING Y N 12 RN7 N18 C04 DOUB Y N 13 RN7 C02 N01 SING N N 14 RN7 C02 N03 DOUB Y N 15 RN7 C04 N03 SING Y N 16 RN7 C04 S05 SING N N 17 RN7 S05 C06 SING N N 18 RN7 C06 C07 SING N N 19 RN7 C13 O14 SING N N 20 RN7 C13 C12 SING N N 21 RN7 O14 C15 SING N N 22 RN7 C12 N11 SING N N 23 RN7 C07 N08 SING N N 24 RN7 C07 O17 DOUB N N 25 RN7 C15 C16 SING N N 26 RN7 N08 C09 SING N N 27 RN7 N11 C16 SING N N 28 RN7 N11 C10 SING N N 29 RN7 C09 C10 SING N N 30 RN7 C26 H1 SING N N 31 RN7 C26 H2 SING N N 32 RN7 C25 H3 SING N N 33 RN7 C25 H4 SING N N 34 RN7 C24 H5 SING N N 35 RN7 C24 H6 SING N N 36 RN7 C15 H7 SING N N 37 RN7 C15 H8 SING N N 38 RN7 C13 H9 SING N N 39 RN7 C13 H10 SING N N 40 RN7 C12 H11 SING N N 41 RN7 C12 H12 SING N N 42 RN7 C16 H13 SING N N 43 RN7 C16 H14 SING N N 44 RN7 C06 H15 SING N N 45 RN7 C06 H16 SING N N 46 RN7 N01 H17 SING N N 47 RN7 N01 H18 SING N N 48 RN7 N08 H19 SING N N 49 RN7 C09 H20 SING N N 50 RN7 C09 H21 SING N N 51 RN7 C10 H22 SING N N 52 RN7 C10 H23 SING N N 53 RN7 C27 H25 SING N N 54 RN7 C27 H26 SING N N 55 # # 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 RN7 SMILES ACDLabs 12.01 "C3Cc2c1c(N)nc(nc1sc2CC3)SCC(NCCN4CCOCC4)=O" RN7 InChI InChI 1.03 "InChI=1S/C18H25N5O2S2/c19-16-15-12-3-1-2-4-13(12)27-17(15)22-18(21-16)26-11-14(24)20-5-6-23-7-9-25-10-8-23/h1-11H2,(H,20,24)(H2,19,21,22)" RN7 InChIKey InChI 1.03 CPHMUVOHJJACKB-UHFFFAOYSA-N RN7 SMILES_CANONICAL CACTVS 3.385 "Nc1nc(SCC(=O)NCCN2CCOCC2)nc3sc4CCCCc4c13" RN7 SMILES CACTVS 3.385 "Nc1nc(SCC(=O)NCCN2CCOCC2)nc3sc4CCCCc4c13" RN7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CCc2c(c3c(nc(nc3s2)SCC(=O)NCCN4CCOCC4)N)C1" RN7 SMILES "OpenEye OEToolkits" 2.0.7 "C1CCc2c(c3c(nc(nc3s2)SCC(=O)NCCN4CCOCC4)N)C1" # # 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 RN7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(morpholin-4-yl)ethyl]acetamide" RN7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(4-azanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-~{N}-(2-morpholin-4-ylethyl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RN7 "Create component" 2020-02-17 RCSB RN7 "Initial release" 2020-06-03 RCSB ##