data_RN4 # _chem_comp.id RN4 _chem_comp.name "(7S)-7-phenyl-2-{[3-(piperidin-1-yl)propyl]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 "C24 H30 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 438.652 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RN4 _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 6VUY _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 RN4 C10 C1 C 0 1 N N N 20.369 -11.297 42.802 -8.297 -1.834 0.501 C10 RN4 1 RN4 C11 C2 C 0 1 N N N 20.030 -12.036 44.115 -9.777 -1.490 0.685 C11 RN4 2 RN4 C12 C3 C 0 1 N N N 20.277 -11.297 45.337 -10.292 -0.783 -0.573 C12 RN4 3 RN4 C14 C4 C 0 1 N N N 19.373 -9.413 43.940 -7.977 0.068 -0.966 C14 RN4 4 RN4 C16 C5 C 0 1 Y N N 19.483 -10.935 35.361 1.021 1.542 0.068 C16 RN4 5 RN4 C18 C6 C 0 1 Y N N 21.016 -12.761 34.746 2.709 -0.126 -0.004 C18 RN4 6 RN4 C19 C7 C 0 1 Y N N 20.007 -12.877 33.741 3.488 0.956 0.005 C19 RN4 7 RN4 C20 C8 C 0 1 N N N 19.996 -13.918 32.623 5.006 0.920 -0.026 C20 RN4 8 RN4 C21 C9 C 0 1 N N S 21.054 -14.969 32.929 5.457 -0.472 -0.474 C21 RN4 9 RN4 C23 C10 C 0 1 Y N N 21.653 -15.834 30.573 7.767 -0.870 -1.354 C23 RN4 10 RN4 C25 C11 C 0 1 Y N N 20.834 -17.950 29.720 9.672 -0.872 0.097 C25 RN4 11 RN4 C26 C12 C 0 1 Y N N 20.159 -18.128 30.917 8.851 -0.600 1.175 C26 RN4 12 RN4 C29 C13 C 0 1 N N N 22.236 -13.706 34.768 3.251 -1.549 -0.042 C29 RN4 13 RN4 N01 N1 N 0 1 N N N 22.688 -11.792 37.187 0.367 -2.081 0.025 N01 RN4 14 RN4 C02 C14 C 0 1 Y N N 21.440 -11.169 36.794 0.172 -0.712 0.053 C02 RN4 15 RN4 N03 N2 N 0 1 Y N N 20.976 -10.151 37.485 -1.051 -0.208 0.094 N03 RN4 16 RN4 C04 C15 C 0 1 Y N N 19.847 -9.513 37.168 -1.251 1.105 0.120 C04 RN4 17 RN4 S05 S1 S 0 1 N N N 19.386 -8.124 38.244 -2.903 1.716 0.175 S05 RN4 18 RN4 C06 C16 C 0 1 N N N 20.379 -8.286 39.784 -3.816 0.154 0.174 C06 RN4 19 RN4 C07 C17 C 0 1 N N N 19.568 -8.276 41.086 -5.319 0.441 0.219 C07 RN4 20 RN4 C08 C18 C 0 1 N N N 19.323 -9.662 41.718 -6.091 -0.880 0.219 C08 RN4 21 RN4 N09 N3 N 0 1 N N N 19.995 -9.894 42.724 -7.533 -0.604 0.262 N09 RN4 22 RN4 C13 C19 C 0 1 N N N 20.086 -9.864 45.231 -9.448 0.469 -0.826 C13 RN4 23 RN4 N15 N4 N 0 1 Y N N 19.098 -9.886 36.126 -0.250 1.965 0.108 N15 RN4 24 RN4 C17 C20 C 0 1 Y N N 20.670 -11.600 35.682 1.282 0.174 0.038 C17 RN4 25 RN4 C22 C21 C 0 1 Y N N 20.952 -15.997 31.768 6.945 -0.609 -0.273 C22 RN4 26 RN4 C24 C22 C 0 1 Y N N 21.580 -16.795 29.556 9.131 -1.001 -1.169 C24 RN4 27 RN4 C27 C23 C 0 1 Y N N 20.225 -17.169 31.933 7.487 -0.475 0.991 C27 RN4 28 RN4 C28 C24 C 0 1 N N N 22.385 -14.324 33.350 4.727 -1.526 0.365 C28 RN4 29 RN4 S30 S2 S 0 1 Y N N 18.814 -11.684 34.006 2.535 2.431 0.050 S30 RN4 30 RN4 H1 H1 H 0 1 N N N 19.858 -11.824 41.982 -7.924 -2.325 1.400 H1 RN4 31 RN4 H2 H2 H 0 1 N N N 21.457 -11.360 42.656 -8.184 -2.504 -0.352 H2 RN4 32 RN4 H3 H3 H 0 1 N N N 18.962 -12.298 44.089 -10.347 -2.405 0.846 H3 RN4 33 RN4 H4 H4 H 0 1 N N N 20.632 -12.956 44.150 -9.894 -0.831 1.545 H4 RN4 34 RN4 H5 H5 H 0 1 N N N 19.593 -11.677 46.111 -10.212 -1.456 -1.427 H5 RN4 35 RN4 H6 H6 H 0 1 N N N 21.317 -11.482 45.644 -11.334 -0.498 -0.430 H6 RN4 36 RN4 H7 H7 H 0 1 N N N 19.368 -8.313 43.914 -7.372 0.959 -1.133 H7 RN4 37 RN4 H8 H8 H 0 1 N N N 18.338 -9.784 43.969 -7.865 -0.611 -1.812 H8 RN4 38 RN4 H9 H9 H 0 1 N N N 20.223 -13.433 31.662 5.375 1.667 -0.729 H9 RN4 39 RN4 H10 H10 H 0 1 N N N 19.006 -14.394 32.569 5.397 1.127 0.970 H10 RN4 40 RN4 H11 H11 H 0 1 N N N 20.692 -15.502 33.821 5.215 -0.613 -1.528 H11 RN4 41 RN4 H12 H12 H 0 1 N N N 22.261 -14.953 30.430 7.344 -0.975 -2.342 H12 RN4 42 RN4 H13 H13 H 0 1 N N N 20.780 -18.692 28.937 10.738 -0.970 0.241 H13 RN4 43 RN4 H14 H14 H 0 1 N N N 19.572 -19.022 31.068 9.275 -0.487 2.162 H14 RN4 44 RN4 H15 H15 H 0 1 N N N 22.078 -14.504 35.509 2.695 -2.170 0.660 H15 RN4 45 RN4 H16 H16 H 0 1 N N N 23.143 -13.140 35.026 3.147 -1.952 -1.050 H16 RN4 46 RN4 H17 H17 H 0 1 N N N 23.054 -11.326 37.993 -0.380 -2.680 0.180 H17 RN4 47 RN4 H18 H18 H 0 1 N N N 22.526 -12.755 37.403 1.250 -2.442 -0.149 H18 RN4 48 RN4 H19 H19 H 0 1 N N N 20.932 -9.236 39.734 -3.580 -0.405 -0.732 H19 RN4 49 RN4 H20 H20 H 0 1 N N N 21.091 -7.448 39.820 -3.533 -0.434 1.048 H20 RN4 50 RN4 H21 H21 H 0 1 N N N 20.108 -7.659 41.819 -5.555 1.000 1.125 H21 RN4 51 RN4 H22 H22 H 0 1 N N N 18.589 -7.821 40.874 -5.602 1.028 -0.654 H22 RN4 52 RN4 H23 H23 H 0 1 N N N 18.260 -9.731 41.992 -5.855 -1.438 -0.687 H23 RN4 53 RN4 H24 H24 H 0 1 N N N 19.557 -10.429 40.965 -5.807 -1.467 1.092 H24 RN4 54 RN4 H26 H26 H 0 1 N N N 21.074 -9.381 45.266 -9.782 0.953 -1.744 H26 RN4 55 RN4 H27 H27 H 0 1 N N N 19.485 -9.532 46.090 -9.559 1.158 0.011 H27 RN4 56 RN4 H28 H28 H 0 1 N N N 22.113 -16.633 28.631 9.773 -1.204 -2.013 H28 RN4 57 RN4 H29 H29 H 0 1 N N N 19.702 -17.343 32.862 6.845 -0.262 1.834 H29 RN4 58 RN4 H30 H30 H 0 1 N N N 23.175 -15.090 33.365 5.169 -2.506 0.184 H30 RN4 59 RN4 H31 H31 H 0 1 N N N 22.653 -13.535 32.632 4.815 -1.275 1.422 H31 RN4 60 # # 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 RN4 C24 C25 DOUB Y N 1 RN4 C24 C23 SING Y N 2 RN4 C25 C26 SING Y N 3 RN4 C23 C22 DOUB Y N 4 RN4 C26 C27 DOUB Y N 5 RN4 C22 C27 SING Y N 6 RN4 C22 C21 SING N N 7 RN4 C20 C21 SING N N 8 RN4 C20 C19 SING N N 9 RN4 C21 C28 SING N N 10 RN4 C28 C29 SING N N 11 RN4 C19 S30 SING Y N 12 RN4 C19 C18 DOUB Y N 13 RN4 S30 C16 SING Y N 14 RN4 C18 C29 SING N N 15 RN4 C18 C17 SING Y N 16 RN4 C16 C17 DOUB Y N 17 RN4 C16 N15 SING Y N 18 RN4 C17 C02 SING Y N 19 RN4 N15 C04 DOUB Y N 20 RN4 C02 N01 SING N N 21 RN4 C02 N03 DOUB Y N 22 RN4 C04 N03 SING Y N 23 RN4 C04 S05 SING N N 24 RN4 S05 C06 SING N N 25 RN4 C06 C07 SING N N 26 RN4 C07 C08 SING N N 27 RN4 C08 N09 SING N N 28 RN4 N09 C10 SING N N 29 RN4 N09 C14 SING N N 30 RN4 C10 C11 SING N N 31 RN4 C14 C13 SING N N 32 RN4 C11 C12 SING N N 33 RN4 C13 C12 SING N N 34 RN4 C10 H1 SING N N 35 RN4 C10 H2 SING N N 36 RN4 C11 H3 SING N N 37 RN4 C11 H4 SING N N 38 RN4 C12 H5 SING N N 39 RN4 C12 H6 SING N N 40 RN4 C14 H7 SING N N 41 RN4 C14 H8 SING N N 42 RN4 C20 H9 SING N N 43 RN4 C20 H10 SING N N 44 RN4 C21 H11 SING N N 45 RN4 C23 H12 SING N N 46 RN4 C25 H13 SING N N 47 RN4 C26 H14 SING N N 48 RN4 C29 H15 SING N N 49 RN4 C29 H16 SING N N 50 RN4 N01 H17 SING N N 51 RN4 N01 H18 SING N N 52 RN4 C06 H19 SING N N 53 RN4 C06 H20 SING N N 54 RN4 C07 H21 SING N N 55 RN4 C07 H22 SING N N 56 RN4 C08 H23 SING N N 57 RN4 C08 H24 SING N N 58 RN4 C13 H26 SING N N 59 RN4 C13 H27 SING N N 60 RN4 C24 H28 SING N N 61 RN4 C27 H29 SING N N 62 RN4 C28 H30 SING N N 63 RN4 C28 H31 SING N N 64 # # 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 RN4 SMILES ACDLabs 12.01 "C1CCCCN1CCCSc2nc(N)c5c(n2)sc3c5CCC(C3)c4ccccc4" RN4 InChI InChI 1.03 "InChI=1S/C24H30N4S2/c25-22-21-19-11-10-18(17-8-3-1-4-9-17)16-20(19)30-23(21)27-24(26-22)29-15-7-14-28-12-5-2-6-13-28/h1,3-4,8-9,18H,2,5-7,10-16H2,(H2,25,26,27)/t18-/m0/s1" RN4 InChIKey InChI 1.03 IMHDFRLOCDDLHN-SFHVURJKSA-N RN4 SMILES_CANONICAL CACTVS 3.385 "Nc1nc(SCCCN2CCCCC2)nc3sc4C[C@H](CCc4c13)c5ccccc5" RN4 SMILES CACTVS 3.385 "Nc1nc(SCCCN2CCCCC2)nc3sc4C[CH](CCc4c13)c5ccccc5" RN4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)[C@H]2CCc3c(sc4c3c(nc(n4)SCCCN5CCCCC5)N)C2" RN4 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C2CCc3c(sc4c3c(nc(n4)SCCCN5CCCCC5)N)C2" # # 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 RN4 "SYSTEMATIC NAME" ACDLabs 12.01 "(7S)-7-phenyl-2-{[3-(piperidin-1-yl)propyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine" RN4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(7~{S})-7-phenyl-2-(3-piperidin-1-ylpropylsulfanyl)-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 RN4 "Create component" 2020-02-17 RCSB RN4 "Initial release" 2020-06-03 RCSB ##