data_RNM # _chem_comp.id RNM _chem_comp.name "(7R)-7-methyl-2-({[(3R)-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 "C18 H26 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 362.556 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RNM _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 6VUW _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 RNM N01 N1 N 0 1 N N N 22.274 -11.401 37.737 1.347 2.470 0.121 N01 RNM 1 RNM C02 C1 C 0 1 Y N N 21.038 -10.865 37.257 1.072 1.124 -0.041 C02 RNM 2 RNM N03 N2 N 0 1 Y N N 20.497 -9.881 37.927 -0.176 0.707 -0.188 N03 RNM 3 RNM C04 C2 C 0 1 Y N N 19.368 -9.273 37.595 -0.454 -0.582 -0.345 C04 RNM 4 RNM S05 S1 S 0 1 N N N 18.854 -7.917 38.701 -2.134 -1.077 -0.535 S05 RNM 5 RNM C06 C3 C 0 1 N N N 19.702 -7.850 40.358 -2.950 0.536 -0.435 C06 RNM 6 RNM C07 C4 C 0 1 N N R 19.019 -8.630 41.517 -4.462 0.352 -0.579 C07 RNM 7 RNM C08 C5 C 0 1 N N N 19.827 -8.528 42.729 -5.142 1.724 -0.620 C08 RNM 8 RNM C09 C6 C 0 1 N N N 19.965 -9.713 43.576 -6.658 1.530 -0.703 C09 RNM 9 RNM C10 C7 C 0 1 N N N 19.834 -11.097 42.879 -7.129 0.702 0.495 C10 RNM 10 RNM N11 N3 N 0 1 N N N 18.772 -11.229 41.873 -6.451 -0.600 0.488 N11 RNM 11 RNM C12 C8 C 0 1 N N N 18.836 -12.252 41.178 -6.979 -1.474 1.543 C12 RNM 12 RNM C13 C9 C 0 1 N N N 18.627 -10.061 41.022 -4.996 -0.442 0.615 C13 RNM 13 RNM N14 N4 N 0 1 Y N N 18.684 -9.669 36.513 0.491 -1.504 -0.363 N14 RNM 14 RNM C15 C10 C 0 1 Y N N 19.174 -10.699 35.751 1.782 -1.170 -0.221 C15 RNM 15 RNM C16 C11 C 0 1 Y N N 20.378 -11.317 36.103 2.124 0.170 -0.059 C16 RNM 16 RNM C17 C12 C 0 1 Y N N 20.817 -12.436 35.156 3.562 0.370 0.083 C17 RNM 17 RNM C18 C13 C 0 1 Y N N 19.867 -12.599 34.122 4.271 -0.757 0.033 C18 RNM 18 RNM C19 C14 C 0 1 N N N 20.065 -13.659 33.022 5.784 -0.824 0.153 C19 RNM 19 RNM C20 C15 C 0 1 N N R 21.550 -14.054 32.839 6.359 0.579 -0.058 C20 RNM 20 RNM C21 C16 C 0 1 N N N 21.537 -15.407 32.143 7.844 0.584 0.307 C21 RNM 21 RNM C22 C17 C 0 1 N N N 22.305 -14.262 34.158 5.606 1.565 0.840 C22 RNM 22 RNM C23 C18 C 0 1 N N N 22.060 -13.271 35.272 4.187 1.747 0.273 C23 RNM 23 RNM S24 S2 S 0 1 Y N N 18.627 -11.486 34.362 3.235 -2.154 -0.212 S24 RNM 24 RNM H1 H1 H 0 1 N N N 22.552 -10.910 38.563 0.624 3.098 0.275 H1 RNM 25 RNM H2 H2 H 0 1 N N N 22.156 -12.371 37.949 2.264 2.785 0.085 H2 RNM 26 RNM H3 H3 H 0 1 N N N 20.716 -8.258 40.232 -2.730 0.995 0.529 H3 RNM 27 RNM H4 H4 H 0 1 N N N 19.767 -6.794 40.658 -2.584 1.178 -1.236 H4 RNM 28 RNM H5 H5 H 0 1 N N N 18.071 -8.109 41.716 -4.677 -0.188 -1.501 H5 RNM 29 RNM H6 H6 H 0 1 N N N 20.840 -8.229 42.420 -4.895 2.279 0.285 H6 RNM 30 RNM H7 H7 H 0 1 N N N 19.384 -7.735 43.349 -4.796 2.276 -1.493 H7 RNM 31 RNM H8 H8 H 0 1 N N N 20.958 -9.671 44.047 -7.150 2.503 -0.689 H8 RNM 32 RNM H9 H9 H 0 1 N N N 19.189 -9.658 44.353 -6.908 1.009 -1.627 H9 RNM 33 RNM H10 H10 H 0 1 N N N 19.648 -11.848 43.661 -6.891 1.231 1.418 H10 RNM 34 RNM H11 H11 H 0 1 N N N 20.792 -11.313 42.383 -8.207 0.551 0.430 H11 RNM 35 RNM H13 H13 H 0 1 N N N 18.946 -13.132 41.829 -8.058 -1.578 1.423 H13 RNM 36 RNM H14 H14 H 0 1 N N N 17.916 -12.349 40.583 -6.510 -2.455 1.472 H14 RNM 37 RNM H15 H15 H 0 1 N N N 19.703 -12.184 40.505 -6.763 -1.038 2.519 H15 RNM 38 RNM H16 H16 H 0 1 N N N 17.564 -10.012 40.743 -4.525 -1.424 0.639 H16 RNM 39 RNM H17 H17 H 0 1 N N N 19.233 -10.255 40.125 -4.768 0.093 1.538 H17 RNM 40 RNM H18 H18 H 0 1 N N N 19.688 -13.255 32.071 6.055 -1.184 1.145 H18 RNM 41 RNM H19 H19 H 0 1 N N N 19.492 -14.558 33.291 6.181 -1.501 -0.603 H19 RNM 42 RNM H20 H20 H 0 1 N N N 22.066 -13.307 32.218 6.237 0.869 -1.102 H20 RNM 43 RNM H21 H21 H 0 1 N N N 22.571 -15.747 31.982 8.377 -0.126 -0.327 H21 RNM 44 RNM H22 H22 H 0 1 N N N 21.004 -16.137 32.770 8.252 1.583 0.155 H22 RNM 45 RNM H23 H23 H 0 1 N N N 21.026 -15.315 31.173 7.963 0.297 1.352 H23 RNM 46 RNM H24 H24 H 0 1 N N N 22.033 -15.258 34.539 5.568 1.176 1.857 H24 RNM 47 RNM H25 H25 H 0 1 N N N 23.380 -14.238 33.928 6.120 2.526 0.836 H25 RNM 48 RNM H26 H26 H 0 1 N N N 21.999 -13.834 36.215 4.220 2.268 -0.683 H26 RNM 49 RNM H27 H27 H 0 1 N N N 22.921 -12.588 35.308 3.594 2.322 0.984 H27 RNM 50 # # 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 RNM C21 C20 SING N N 1 RNM C20 C19 SING N N 2 RNM C20 C22 SING N N 3 RNM C19 C18 SING N N 4 RNM C18 S24 SING Y N 5 RNM C18 C17 DOUB Y N 6 RNM C22 C23 SING N N 7 RNM S24 C15 SING Y N 8 RNM C17 C23 SING N N 9 RNM C17 C16 SING Y N 10 RNM C15 C16 DOUB Y N 11 RNM C15 N14 SING Y N 12 RNM C16 C02 SING Y N 13 RNM N14 C04 DOUB Y N 14 RNM C02 N01 SING N N 15 RNM C02 N03 DOUB Y N 16 RNM C04 N03 SING Y N 17 RNM C04 S05 SING N N 18 RNM S05 C06 SING N N 19 RNM C06 C07 SING N N 20 RNM C13 C07 SING N N 21 RNM C13 N11 SING N N 22 RNM C12 N11 SING N N 23 RNM C07 C08 SING N N 24 RNM N11 C10 SING N N 25 RNM C08 C09 SING N N 26 RNM C10 C09 SING N N 27 RNM N01 H1 SING N N 28 RNM N01 H2 SING N N 29 RNM C06 H3 SING N N 30 RNM C06 H4 SING N N 31 RNM C07 H5 SING N N 32 RNM C08 H6 SING N N 33 RNM C08 H7 SING N N 34 RNM C09 H8 SING N N 35 RNM C09 H9 SING N N 36 RNM C10 H10 SING N N 37 RNM C10 H11 SING N N 38 RNM C12 H13 SING N N 39 RNM C12 H14 SING N N 40 RNM C12 H15 SING N N 41 RNM C13 H16 SING N N 42 RNM C13 H17 SING N N 43 RNM C19 H18 SING N N 44 RNM C19 H19 SING N N 45 RNM C20 H20 SING N N 46 RNM C21 H21 SING N N 47 RNM C21 H22 SING N N 48 RNM C21 H23 SING N N 49 RNM C22 H24 SING N N 50 RNM C22 H25 SING N N 51 RNM C23 H26 SING N N 52 RNM C23 H27 SING N N 53 # # 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 RNM SMILES ACDLabs 12.01 "Nc2nc(SCC1CCCN(C)C1)nc4c2c3CCC(Cc3s4)C" RNM InChI InChI 1.03 "InChI=1S/C18H26N4S2/c1-11-5-6-13-14(8-11)24-17-15(13)16(19)20-18(21-17)23-10-12-4-3-7-22(2)9-12/h11-12H,3-10H2,1-2H3,(H2,19,20,21)/t11-,12-/m1/s1" RNM InChIKey InChI 1.03 STWKSNMUKUNXDK-VXGBXAGGSA-N RNM SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CCc2c(C1)sc3nc(SC[C@@H]4CCCN(C)C4)nc(N)c23" RNM SMILES CACTVS 3.385 "C[CH]1CCc2c(C1)sc3nc(SC[CH]4CCCN(C)C4)nc(N)c23" RNM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CCc2c(sc3c2c(nc(n3)SC[C@@H]4CCCN(C4)C)N)C1" RNM SMILES "OpenEye OEToolkits" 2.0.7 "CC1CCc2c(sc3c2c(nc(n3)SCC4CCCN(C4)C)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 RNM "SYSTEMATIC NAME" ACDLabs 12.01 "(7R)-7-methyl-2-({[(3R)-1-methylpiperidin-3-yl]methyl}sulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine" RNM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(7~{R})-7-methyl-2-[[(3~{R})-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 RNM "Create component" 2020-02-17 RCSB RNM "Initial release" 2020-06-03 RCSB ##