data_RMS # _chem_comp.id RMS _chem_comp.name "2-{[3-(piperidin-1-yl)propyl]sulfanyl}-6,7-dihydro-5H-cyclopenta[4,5]thieno[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 RMS _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 6VUZ _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 RMS C10 C1 C 0 1 N N N 20.964 -10.973 43.298 6.419 1.503 -0.463 C10 RMS 1 RMS C11 C2 C 0 1 N N N 20.740 -12.139 44.273 7.861 1.043 -0.694 C11 RMS 2 RMS C12 C3 C 0 1 N N N 19.919 -11.820 45.428 8.328 0.221 0.511 C12 RMS 3 RMS C13 C4 C 0 1 N N N 19.957 -10.425 45.817 7.381 -0.966 0.707 C13 RMS 4 RMS C19 C5 C 0 1 Y N N 21.263 -12.881 34.773 -4.690 0.729 0.146 C19 RMS 5 RMS C20 C6 C 0 1 Y N N 20.190 -13.076 33.840 -5.557 -0.271 0.100 C20 RMS 6 RMS C21 C7 C 0 1 N N N 20.557 -14.149 32.835 -6.987 0.255 0.196 C21 RMS 7 RMS C23 C8 C 0 1 N N N 22.396 -13.833 34.424 -5.427 2.061 0.286 C23 RMS 8 RMS N01 N1 N 0 1 N N N 22.985 -11.869 37.092 -2.184 2.470 0.185 N01 RMS 9 RMS C02 C9 C 0 1 Y N N 21.665 -11.334 36.821 -2.109 1.094 0.074 C02 RMS 10 RMS N03 N2 N 0 1 Y N N 21.159 -10.378 37.577 -0.935 0.488 -0.020 N03 RMS 11 RMS C04 C10 C 0 1 Y N N 19.948 -9.863 37.360 -0.851 -0.833 -0.126 C04 RMS 12 RMS S05 S1 S 0 1 N N N 19.323 -8.545 38.433 0.739 -1.581 -0.246 S05 RMS 13 RMS C06 C11 C 0 1 N N N 20.267 -8.465 40.018 1.786 -0.106 -0.171 C06 RMS 14 RMS C07 C12 C 0 1 N N N 19.444 -8.921 41.248 3.257 -0.519 -0.260 C07 RMS 15 RMS C08 C13 C 0 1 N N N 20.229 -9.011 42.577 4.142 0.727 -0.197 C08 RMS 16 RMS N09 N3 N 0 1 N N N 19.938 -9.943 43.321 5.553 0.331 -0.282 N09 RMS 17 RMS C14 C14 C 0 1 N N N 19.684 -9.441 44.660 5.953 -0.448 0.896 C14 RMS 18 RMS N15 N4 N 0 1 Y N N 19.181 -10.285 36.372 -1.923 -1.603 -0.144 N15 RMS 19 RMS C16 C15 C 0 1 Y N N 19.605 -11.253 35.550 -3.152 -1.074 -0.055 C16 RMS 20 RMS S17 S2 S 0 1 Y N N 18.924 -11.999 34.226 -4.737 -1.825 -0.054 S17 RMS 21 RMS C18 C16 C 0 1 Y N N 20.860 -11.805 35.755 -3.289 0.305 0.058 C18 RMS 22 RMS C22 C17 C 0 1 N N N 22.079 -14.251 32.978 -6.878 1.756 -0.140 C22 RMS 23 RMS H1 H1 H 0 1 N N N 21.010 -11.385 42.279 6.376 2.128 0.428 H1 RMS 24 RMS H2 H2 H 0 1 N N N 21.926 -10.501 43.547 6.079 2.076 -1.326 H2 RMS 25 RMS H3 H3 H 0 1 N N N 20.252 -12.957 43.722 7.908 0.429 -1.593 H3 RMS 26 RMS H4 H4 H 0 1 N N N 21.723 -12.476 44.635 8.506 1.913 -0.812 H4 RMS 27 RMS H5 H5 H 0 1 N N N 18.877 -12.085 45.194 9.339 -0.145 0.332 H5 RMS 28 RMS H6 H6 H 0 1 N N N 20.269 -12.425 46.278 8.318 0.846 1.404 H6 RMS 29 RMS H7 H7 H 0 1 N N N 20.954 -10.208 46.227 7.420 -1.612 -0.171 H7 RMS 30 RMS H8 H8 H 0 1 N N N 19.197 -10.263 46.595 7.683 -1.532 1.588 H8 RMS 31 RMS H9 H9 H 0 1 N N N 20.275 -13.848 31.815 -7.623 -0.251 -0.530 H9 RMS 32 RMS H10 H10 H 0 1 N N N 20.072 -15.105 33.083 -7.377 0.119 1.204 H10 RMS 33 RMS H11 H11 H 0 1 N N N 22.398 -14.705 35.094 -5.398 2.404 1.320 H11 RMS 34 RMS H12 H12 H 0 1 N N N 23.369 -13.324 34.482 -4.987 2.809 -0.373 H12 RMS 35 RMS H13 H13 H 0 1 N N N 23.377 -11.405 37.886 -1.372 3.001 0.195 H13 RMS 36 RMS H14 H14 H 0 1 N N N 22.915 -12.849 37.280 -3.049 2.905 0.252 H14 RMS 37 RMS H15 H15 H 0 1 N N N 21.151 -9.113 39.930 1.543 0.555 -1.003 H15 RMS 38 RMS H16 H16 H 0 1 N N N 20.589 -7.426 40.180 1.612 0.416 0.770 H16 RMS 39 RMS H17 H17 H 0 1 N N N 18.620 -8.206 41.389 3.500 -1.180 0.572 H17 RMS 40 RMS H18 H18 H 0 1 N N N 19.032 -9.917 41.030 3.431 -1.041 -1.201 H18 RMS 41 RMS H19 H19 H 0 1 N N N 21.297 -9.101 42.329 3.899 1.388 -1.029 H19 RMS 42 RMS H20 H20 H 0 1 N N N 20.059 -8.076 43.130 3.967 1.249 0.744 H20 RMS 43 RMS H22 H22 H 0 1 N N N 20.320 -8.557 44.814 5.275 -1.292 1.022 H22 RMS 44 RMS H23 H23 H 0 1 N N N 18.626 -9.145 44.713 5.912 0.186 1.782 H23 RMS 45 RMS H24 H24 H 0 1 N N N 22.412 -15.284 32.797 -7.021 1.929 -1.207 H24 RMS 46 RMS H25 H25 H 0 1 N N N 22.576 -13.575 32.267 -7.587 2.339 0.447 H25 RMS 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 RMS C21 C22 SING N N 1 RMS C21 C20 SING N N 2 RMS C22 C23 SING N N 3 RMS C20 S17 SING Y N 4 RMS C20 C19 DOUB Y N 5 RMS S17 C16 SING Y N 6 RMS C23 C19 SING N N 7 RMS C19 C18 SING Y N 8 RMS C16 C18 DOUB Y N 9 RMS C16 N15 SING Y N 10 RMS C18 C02 SING Y N 11 RMS N15 C04 DOUB Y N 12 RMS C02 N01 SING N N 13 RMS C02 N03 DOUB Y N 14 RMS C04 N03 SING Y N 15 RMS C04 S05 SING N N 16 RMS S05 C06 SING N N 17 RMS C06 C07 SING N N 18 RMS C07 C08 SING N N 19 RMS C08 N09 SING N N 20 RMS C10 N09 SING N N 21 RMS C10 C11 SING N N 22 RMS N09 C14 SING N N 23 RMS C11 C12 SING N N 24 RMS C14 C13 SING N N 25 RMS C12 C13 SING N N 26 RMS C10 H1 SING N N 27 RMS C10 H2 SING N N 28 RMS C11 H3 SING N N 29 RMS C11 H4 SING N N 30 RMS C12 H5 SING N N 31 RMS C12 H6 SING N N 32 RMS C13 H7 SING N N 33 RMS C13 H8 SING N N 34 RMS C21 H9 SING N N 35 RMS C21 H10 SING N N 36 RMS C23 H11 SING N N 37 RMS C23 H12 SING N N 38 RMS N01 H13 SING N N 39 RMS N01 H14 SING N N 40 RMS C06 H15 SING N N 41 RMS C06 H16 SING N N 42 RMS C07 H17 SING N N 43 RMS C07 H18 SING N N 44 RMS C08 H19 SING N N 45 RMS C08 H20 SING N N 46 RMS C14 H22 SING N N 47 RMS C14 H23 SING N N 48 RMS C22 H24 SING N N 49 RMS C22 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 RMS SMILES ACDLabs 12.01 "C4N(CCCSc1nc(N)c2c3c(sc2n1)CCC3)CCCC4" RMS InChI InChI 1.03 "InChI=1S/C17H24N4S2/c18-15-14-12-6-4-7-13(12)23-16(14)20-17(19-15)22-11-5-10-21-8-2-1-3-9-21/h1-11H2,(H2,18,19,20)" RMS InChIKey InChI 1.03 LFHQZKLJPPVEJC-UHFFFAOYSA-N RMS SMILES_CANONICAL CACTVS 3.385 "Nc1nc(SCCCN2CCCCC2)nc3sc4CCCc4c13" RMS SMILES CACTVS 3.385 "Nc1nc(SCCCN2CCCCC2)nc3sc4CCCc4c13" RMS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CCN(CC1)CCCSc2nc(c3c4c(sc3n2)CCC4)N" RMS SMILES "OpenEye OEToolkits" 2.0.7 "C1CCN(CC1)CCCSc2nc(c3c4c(sc3n2)CCC4)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 RMS "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[3-(piperidin-1-yl)propyl]sulfanyl}-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-amine" RMS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "10-(3-piperidin-1-ylpropylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),9,11-tetraen-12-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 RMS "Create component" 2020-02-17 RCSB RMS "Initial release" 2020-06-03 RCSB ##