data_RMG # _chem_comp.id RMG _chem_comp.name "2-{[3-(piperidin-1-yl)propyl]sulfanyl}-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H28 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 376.582 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RMG _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 6VV2 _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 RMG C10 C1 C 0 1 N N N 18.503 -10.889 43.908 -6.504 0.317 0.904 C10 RMG 1 RMG C11 C2 C 0 1 N N N 18.840 -12.211 44.642 -7.949 0.789 0.733 C11 RMG 2 RMG C12 C3 C 0 1 N N N 20.108 -12.214 45.348 -8.853 -0.424 0.496 C12 RMG 3 RMG C13 C4 C 0 1 N N N 21.185 -11.692 44.543 -8.358 -1.186 -0.737 C13 RMG 4 RMG C14 C5 C 0 1 N N N 20.855 -10.343 43.877 -6.901 -1.602 -0.522 C14 RMG 5 RMG N01 N1 N 0 1 N N N 22.658 -11.896 37.436 1.732 -2.281 0.091 N01 RMG 6 RMG C02 C6 C 0 1 Y N N 21.468 -11.165 37.095 1.609 -0.905 0.028 C02 RMG 7 RMG N03 N2 N 0 1 Y N N 21.105 -10.103 37.799 0.414 -0.339 -0.043 N03 RMG 8 RMG C04 C7 C 0 1 Y N N 20.026 -9.367 37.525 0.282 0.981 -0.103 C04 RMG 9 RMG S05 S1 S 0 1 N N N 19.710 -7.911 38.625 -1.335 1.674 -0.197 S05 RMG 10 RMG C06 C8 C 0 1 N N N 20.205 -8.155 40.398 -2.328 0.161 -0.174 C06 RMG 11 RMG C07 C9 C 0 1 N N N 19.230 -9.118 41.143 -3.812 0.524 -0.249 C07 RMG 12 RMG C08 C10 C 0 1 N N N 19.341 -9.189 42.708 -4.652 -0.755 -0.229 C08 RMG 13 RMG N09 N3 N 0 1 N N N 19.601 -10.316 43.145 -6.077 -0.406 -0.301 N09 RMG 14 RMG N15 N4 N 0 1 Y N N 19.239 -9.689 36.488 1.326 1.789 -0.095 N15 RMG 15 RMG C16 C11 C 0 1 Y N N 19.529 -10.784 35.712 2.573 1.301 -0.024 C16 RMG 16 RMG C17 C12 C 0 1 Y N N 20.666 -11.554 36.002 2.761 -0.075 0.045 C17 RMG 17 RMG C18 C13 C 0 1 Y N N 20.901 -12.761 35.057 4.172 -0.451 0.116 C18 RMG 18 RMG C19 C14 C 0 1 Y N N 19.859 -12.808 34.080 5.005 0.588 0.105 C19 RMG 19 RMG C20 C15 C 0 1 N N N 19.697 -13.864 32.952 6.516 0.493 0.186 C20 RMG 20 RMG C21 C16 C 0 1 N N N 20.930 -14.129 32.100 7.033 -0.542 -0.810 C21 RMG 21 RMG C22 C17 C 0 1 N N N 21.974 -14.911 32.869 7.090 -1.907 -0.130 C22 RMG 22 RMG C23 C18 C 0 1 N N N 22.754 -14.006 33.799 5.952 -2.023 0.883 C23 RMG 23 RMG C24 C19 C 0 1 N N N 22.057 -13.781 35.128 4.613 -1.905 0.191 C24 RMG 24 RMG S25 S2 S 0 1 Y N N 18.799 -11.514 34.363 4.129 2.110 0.013 S25 RMG 25 RMG H1 H1 H 0 1 N N N 18.188 -10.151 44.660 -5.855 1.179 1.059 H1 RMG 26 RMG H2 H2 H 0 1 N N N 17.671 -11.085 43.215 -6.438 -0.346 1.767 H2 RMG 27 RMG H3 H3 H 0 1 N N N 18.042 -12.409 45.373 -8.270 1.312 1.634 H3 RMG 28 RMG H4 H4 H 0 1 N N N 18.863 -13.019 43.896 -8.012 1.463 -0.122 H4 RMG 29 RMG H5 H5 H 0 1 N N N 20.350 -13.248 45.635 -8.820 -1.079 1.367 H5 RMG 30 RMG H6 H6 H 0 1 N N N 20.011 -11.595 46.252 -9.877 -0.089 0.331 H6 RMG 31 RMG H7 H7 H 0 1 N N N 21.416 -12.423 43.754 -8.972 -2.075 -0.886 H7 RMG 32 RMG H8 H8 H 0 1 N N N 22.067 -11.556 45.187 -8.429 -0.544 -1.614 H8 RMG 33 RMG H9 H9 H 0 1 N N N 21.666 -10.100 43.175 -6.833 -2.255 0.347 H9 RMG 34 RMG H10 H10 H 0 1 N N N 20.809 -9.575 44.663 -6.541 -2.132 -1.404 H10 RMG 35 RMG H11 H11 H 0 1 N N N 23.095 -11.471 38.229 2.555 -2.707 -0.195 H11 RMG 36 RMG H12 H12 H 0 1 N N N 22.417 -12.841 37.655 0.996 -2.819 0.422 H12 RMG 37 RMG H13 H13 H 0 1 N N N 21.219 -8.580 40.430 -2.063 -0.461 -1.029 H13 RMG 38 RMG H14 H14 H 0 1 N N N 20.200 -7.180 40.907 -2.134 -0.387 0.748 H14 RMG 39 RMG H15 H15 H 0 1 N N N 18.205 -8.803 40.899 -4.078 1.146 0.606 H15 RMG 40 RMG H16 H16 H 0 1 N N N 19.405 -10.132 40.753 -4.007 1.072 -1.171 H16 RMG 41 RMG H17 H17 H 0 1 N N N 20.137 -8.502 43.029 -4.386 -1.377 -1.084 H17 RMG 42 RMG H18 H18 H 0 1 N N N 18.382 -8.865 43.137 -4.458 -1.303 0.693 H18 RMG 43 RMG H20 H20 H 0 1 N N N 18.894 -13.521 32.283 6.952 1.465 -0.044 H20 RMG 44 RMG H21 H21 H 0 1 N N N 19.402 -14.814 33.421 6.806 0.197 1.194 H21 RMG 45 RMG H22 H22 H 0 1 N N N 21.362 -13.167 31.786 6.362 -0.590 -1.668 H22 RMG 46 RMG H23 H23 H 0 1 N N N 20.634 -14.705 31.211 8.032 -0.260 -1.144 H23 RMG 47 RMG H24 H24 H 0 1 N N N 21.474 -15.691 33.462 6.989 -2.691 -0.880 H24 RMG 48 RMG H25 H25 H 0 1 N N N 22.669 -15.380 32.157 8.045 -2.017 0.384 H25 RMG 49 RMG H26 H26 H 0 1 N N N 23.736 -14.463 33.991 6.011 -2.989 1.385 H26 RMG 50 RMG H27 H27 H 0 1 N N N 22.893 -13.032 33.306 6.039 -1.225 1.620 H27 RMG 51 RMG H28 H28 H 0 1 N N N 21.651 -14.743 35.474 3.864 -2.481 0.735 H28 RMG 52 RMG H29 H29 H 0 1 N N N 22.800 -13.415 35.852 4.710 -2.306 -0.818 H29 RMG 53 # # 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 RMG C21 C22 SING N N 1 RMG C21 C20 SING N N 2 RMG C22 C23 SING N N 3 RMG C20 C19 SING N N 4 RMG C23 C24 SING N N 5 RMG C19 S25 SING Y N 6 RMG C19 C18 DOUB Y N 7 RMG S25 C16 SING Y N 8 RMG C18 C24 SING N N 9 RMG C18 C17 SING Y N 10 RMG C16 C17 DOUB Y N 11 RMG C16 N15 SING Y N 12 RMG C17 C02 SING Y N 13 RMG N15 C04 DOUB Y N 14 RMG C02 N01 SING N N 15 RMG C02 N03 DOUB Y N 16 RMG C04 N03 SING Y N 17 RMG C04 S05 SING N N 18 RMG S05 C06 SING N N 19 RMG C06 C07 SING N N 20 RMG C07 C08 SING N N 21 RMG C08 N09 SING N N 22 RMG N09 C14 SING N N 23 RMG N09 C10 SING N N 24 RMG C14 C13 SING N N 25 RMG C10 C11 SING N N 26 RMG C13 C12 SING N N 27 RMG C11 C12 SING N N 28 RMG C10 H1 SING N N 29 RMG C10 H2 SING N N 30 RMG C11 H3 SING N N 31 RMG C11 H4 SING N N 32 RMG C12 H5 SING N N 33 RMG C12 H6 SING N N 34 RMG C13 H7 SING N N 35 RMG C13 H8 SING N N 36 RMG C14 H9 SING N N 37 RMG C14 H10 SING N N 38 RMG N01 H11 SING N N 39 RMG N01 H12 SING N N 40 RMG C06 H13 SING N N 41 RMG C06 H14 SING N N 42 RMG C07 H15 SING N N 43 RMG C07 H16 SING N N 44 RMG C08 H17 SING N N 45 RMG C08 H18 SING N N 46 RMG C20 H20 SING N N 47 RMG C20 H21 SING N N 48 RMG C21 H22 SING N N 49 RMG C21 H23 SING N N 50 RMG C22 H24 SING N N 51 RMG C22 H25 SING N N 52 RMG C23 H26 SING N N 53 RMG C23 H27 SING N N 54 RMG C24 H28 SING N N 55 RMG C24 H29 SING N N 56 # # 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 RMG SMILES ACDLabs 12.01 "C1CCCCN1CCCSc2nc(N)c3c(n2)sc4c3CCCCC4" RMG InChI InChI 1.03 "InChI=1S/C19H28N4S2/c20-17-16-14-8-3-1-4-9-15(14)25-18(16)22-19(21-17)24-13-7-12-23-10-5-2-6-11-23/h1-13H2,(H2,20,21,22)" RMG InChIKey InChI 1.03 VTSCBVXWAWVRQU-UHFFFAOYSA-N RMG SMILES_CANONICAL CACTVS 3.385 "Nc1nc(SCCCN2CCCCC2)nc3sc4CCCCCc4c13" RMG SMILES CACTVS 3.385 "Nc1nc(SCCCN2CCCCC2)nc3sc4CCCCCc4c13" RMG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CCc2c(sc3c2c(nc(n3)SCCCN4CCCCC4)N)CC1" RMG SMILES "OpenEye OEToolkits" 2.0.7 "C1CCc2c(sc3c2c(nc(n3)SCCCN4CCCCC4)N)CC1" # # 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 RMG "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[3-(piperidin-1-yl)propyl]sulfanyl}-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-amine" RMG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-(3-piperidin-1-ylpropylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.0^{2,7}]tetradeca-1(9),2(7),3,5-tetraen-3-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 RMG "Create component" 2020-02-17 RCSB RMG "Initial release" 2020-06-03 RCSB ##