data_ROG # _chem_comp.id ROG _chem_comp.name "2-({[(3S)-1-methylpiperidin-3-yl]methyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H24 N4 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 348.529 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ROG _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 6VUR _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 ROG C10 C1 C 0 1 N N N 18.760 -10.244 42.716 6.820 -0.630 -0.496 C10 ROG 1 ROG C12 C2 C 0 1 N N N 18.097 -11.796 41.302 6.651 1.584 -1.462 C12 ROG 2 ROG C13 C3 C 0 1 N N N 18.692 -9.896 40.325 4.675 0.494 -0.585 C13 ROG 3 ROG C15 C4 C 0 1 Y N N 19.264 -11.103 35.219 -2.115 1.115 0.231 C15 ROG 4 ROG C16 C5 C 0 1 Y N N 20.482 -11.635 35.633 -2.441 -0.221 0.015 C16 ROG 5 ROG C17 C6 C 0 1 Y N N 20.970 -12.785 34.761 -3.876 -0.433 -0.140 C17 ROG 6 ROG C18 C7 C 0 1 Y N N 20.029 -13.013 33.723 -4.599 0.683 -0.045 C18 ROG 7 ROG C20 C8 C 0 1 N N N 21.669 -14.724 32.632 -6.602 -0.559 -0.816 C20 ROG 8 ROG C21 C9 C 0 1 N N N 22.730 -13.997 33.489 -5.980 -1.750 -0.071 C21 ROG 9 ROG C22 C10 C 0 1 N N N 22.227 -13.617 34.870 -4.484 -1.807 -0.386 C22 ROG 10 ROG N01 N1 N 0 1 N N N 22.377 -11.593 37.278 -1.638 -2.505 -0.237 N01 ROG 11 ROG C02 C11 C 0 1 Y N N 21.118 -11.095 36.778 -1.379 -1.163 -0.025 C02 ROG 12 ROG N03 N2 N 0 1 Y N N 20.519 -10.094 37.399 -0.137 -0.738 0.144 N03 ROG 13 ROG C04 C12 C 0 1 Y N N 19.361 -9.585 36.982 0.126 0.548 0.348 C04 ROG 14 ROG S05 S1 S 0 1 N N N 18.602 -8.192 37.869 1.799 1.054 0.566 S05 ROG 15 ROG C06 C13 C 0 1 N N N 19.535 -7.653 39.345 2.634 -0.545 0.415 C06 ROG 16 ROG C07 C14 C 0 1 N N S 19.652 -8.697 40.472 4.143 -0.350 0.575 C07 ROG 17 ROG C08 C15 C 0 1 N N N 19.480 -8.043 41.754 4.838 -1.715 0.567 C08 ROG 18 ROG C09 C16 C 0 1 N N N 19.589 -8.955 42.876 6.352 -1.508 0.667 C09 ROG 19 ROG N11 N3 N 0 1 N N N 18.855 -10.850 41.406 6.126 0.664 -0.443 N11 ROG 20 ROG N14 N4 N 0 1 Y N N 18.739 -10.086 35.918 -0.829 1.458 0.392 N14 ROG 21 ROG C19 C17 C 0 1 N N N 20.234 -14.111 32.662 -6.112 0.737 -0.165 C19 ROG 22 ROG S23 S2 S 0 1 Y N N 18.732 -11.932 33.866 -3.579 2.083 0.246 S23 ROG 23 ROG H1 H1 H 0 1 N N N 17.704 -10.002 42.909 7.895 -0.469 -0.419 H1 ROG 24 ROG H2 H2 H 0 1 N N N 19.110 -10.974 43.460 6.593 -1.125 -1.439 H2 ROG 25 ROG H3 H3 H 0 1 N N N 18.257 -12.489 42.141 6.173 2.557 -1.352 H3 ROG 26 ROG H4 H4 H 0 1 N N N 17.058 -11.436 41.317 7.728 1.691 -1.334 H4 ROG 27 ROG H5 H5 H 0 1 N N N 18.290 -12.318 40.353 6.441 1.185 -2.454 H5 ROG 28 ROG H6 H6 H 0 1 N N N 17.656 -9.526 40.329 4.458 -0.007 -1.529 H6 ROG 29 ROG H7 H7 H 0 1 N N N 18.897 -10.401 39.370 4.192 1.472 -0.574 H7 ROG 30 ROG H8 H8 H 0 1 N N N 21.600 -15.762 32.990 -6.302 -0.577 -1.863 H8 ROG 31 ROG H9 H9 H 0 1 N N N 22.017 -14.718 31.588 -7.688 -0.615 -0.745 H9 ROG 32 ROG H10 H10 H 0 1 N N N 23.600 -14.660 33.604 -6.126 -1.625 1.002 H10 ROG 33 ROG H11 H11 H 0 1 N N N 23.035 -13.080 32.964 -6.455 -2.674 -0.400 H11 ROG 34 ROG H12 H12 H 0 1 N N N 22.008 -14.532 35.441 -4.342 -2.088 -1.430 H12 ROG 35 ROG H13 H13 H 0 1 N N N 23.002 -13.036 35.391 -4.003 -2.541 0.260 H13 ROG 36 ROG H14 H14 H 0 1 N N N 22.644 -11.072 38.089 -2.526 -2.792 -0.502 H14 ROG 37 ROG H15 H15 H 0 1 N N N 22.281 -12.559 37.519 -0.932 -3.160 -0.122 H15 ROG 38 ROG H16 H16 H 0 1 N N N 20.552 -7.385 39.024 2.270 -1.219 1.190 H16 ROG 39 ROG H17 H17 H 0 1 N N N 19.034 -6.764 39.757 2.424 -0.973 -0.566 H17 ROG 40 ROG H18 H18 H 0 1 N N N 20.675 -9.100 40.430 4.346 0.157 1.518 H18 ROG 41 ROG H19 H19 H 0 1 N N N 20.252 -7.267 41.857 4.494 -2.304 1.417 H19 ROG 42 ROG H20 H20 H 0 1 N N N 18.485 -7.576 41.778 4.602 -2.238 -0.360 H20 ROG 43 ROG H21 H21 H 0 1 N N N 20.646 -9.235 42.993 6.855 -2.474 0.619 H21 ROG 44 ROG H22 H22 H 0 1 N N N 19.246 -8.433 43.781 6.591 -1.019 1.612 H22 ROG 45 ROG H24 H24 H 0 1 N N N 20.026 -13.676 31.673 -6.558 0.840 0.824 H24 ROG 46 ROG H25 H25 H 0 1 N N N 19.519 -14.922 32.864 -6.394 1.587 -0.786 H25 ROG 47 # # 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 ROG C20 C19 SING N N 1 ROG C20 C21 SING N N 2 ROG C19 C18 SING N N 3 ROG C21 C22 SING N N 4 ROG C18 S23 SING Y N 5 ROG C18 C17 DOUB Y N 6 ROG S23 C15 SING Y N 7 ROG C17 C22 SING N N 8 ROG C17 C16 SING Y N 9 ROG C15 C16 DOUB Y N 10 ROG C15 N14 SING Y N 11 ROG C16 C02 SING Y N 12 ROG N14 C04 DOUB Y N 13 ROG C02 N01 SING N N 14 ROG C02 N03 DOUB Y N 15 ROG C04 N03 SING Y N 16 ROG C04 S05 SING N N 17 ROG S05 C06 SING N N 18 ROG C06 C07 SING N N 19 ROG C13 C07 SING N N 20 ROG C13 N11 SING N N 21 ROG C07 C08 SING N N 22 ROG C12 N11 SING N N 23 ROG N11 C10 SING N N 24 ROG C08 C09 SING N N 25 ROG C10 C09 SING N N 26 ROG C10 H1 SING N N 27 ROG C10 H2 SING N N 28 ROG C12 H3 SING N N 29 ROG C12 H4 SING N N 30 ROG C12 H5 SING N N 31 ROG C13 H6 SING N N 32 ROG C13 H7 SING N N 33 ROG C20 H8 SING N N 34 ROG C20 H9 SING N N 35 ROG C21 H10 SING N N 36 ROG C21 H11 SING N N 37 ROG C22 H12 SING N N 38 ROG C22 H13 SING N N 39 ROG N01 H14 SING N N 40 ROG N01 H15 SING N N 41 ROG C06 H16 SING N N 42 ROG C06 H17 SING N N 43 ROG C07 H18 SING N N 44 ROG C08 H19 SING N N 45 ROG C08 H20 SING N N 46 ROG C09 H21 SING N N 47 ROG C09 H22 SING N N 48 ROG C19 H24 SING N N 49 ROG C19 H25 SING N N 50 # # 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 ROG SMILES ACDLabs 12.01 "C1CCC(CN1C)CSc2nc(c3c(n2)sc4c3CCCC4)N" ROG InChI InChI 1.03 "InChI=1S/C17H24N4S2/c1-21-8-4-5-11(9-21)10-22-17-19-15(18)14-12-6-2-3-7-13(12)23-16(14)20-17/h11H,2-10H2,1H3,(H2,18,19,20)/t11-/m0/s1" ROG InChIKey InChI 1.03 JTFCZCDNOWUZNN-NSHDSACASA-N ROG SMILES_CANONICAL CACTVS 3.385 "CN1CCC[C@H](CSc2nc(N)c3c(sc4CCCCc34)n2)C1" ROG SMILES CACTVS 3.385 "CN1CCC[CH](CSc2nc(N)c3c(sc4CCCCc34)n2)C1" ROG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCC[C@@H](C1)CSc2nc(c3c4c(sc3n2)CCCC4)N" ROG SMILES "OpenEye OEToolkits" 2.0.7 "CN1CCCC(C1)CSc2nc(c3c4c(sc3n2)CCCC4)N" # # 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 ROG "SYSTEMATIC NAME" ACDLabs 12.01 "2-({[(3S)-1-methylpiperidin-3-yl]methyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine" ROG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[[(3~{S})-1-methylpiperidin-3-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ROG "Create component" 2020-02-17 RCSB ROG "Initial release" 2020-06-03 RCSB ##