data_RM7 # _chem_comp.id RM7 _chem_comp.name "2-[(4-amino-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(piperidin-1-yl)ethyl]acetamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H29 N5 O 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 419.607 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RM7 _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 6VV3 _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 RM7 C10 C1 C 0 1 N N N 18.757 -10.187 42.642 5.980 1.009 0.201 C10 RM7 1 RM7 C12 C2 C 0 1 N N N 17.616 -10.443 40.757 8.270 1.748 0.465 C12 RM7 2 RM7 C13 C3 C 0 1 N N N 17.116 -11.524 39.783 9.712 1.264 0.637 C13 RM7 3 RM7 C15 C4 C 0 1 N N N 18.594 -13.211 40.760 9.184 -0.656 -0.867 C15 RM7 4 RM7 C16 C5 C 0 1 N N N 18.549 -12.310 42.012 7.758 -0.116 -0.996 C16 RM7 5 RM7 N01 N1 N 0 1 N N N 22.529 -11.556 38.230 -2.693 2.297 0.025 N01 RM7 6 RM7 C02 C6 C 0 1 Y N N 21.384 -10.809 37.665 -2.630 0.916 0.054 C02 RM7 7 RM7 N03 N2 N 0 1 Y N N 21.017 -9.636 38.211 -1.460 0.297 0.087 N03 RM7 8 RM7 C04 C7 C 0 1 Y N N 19.979 -8.927 37.729 -1.386 -1.028 0.115 C04 RM7 9 RM7 S05 S1 S 0 1 N N N 19.514 -7.360 38.468 0.199 -1.795 0.157 S05 RM7 10 RM7 C06 C8 C 0 1 N N N 20.780 -6.902 39.696 1.259 -0.327 0.146 C06 RM7 11 RM7 C07 C9 C 0 1 N N N 20.410 -7.468 41.097 2.704 -0.751 0.180 C07 RM7 12 RM7 N08 N3 N 0 1 N N N 20.566 -8.890 41.380 3.679 0.180 0.178 N08 RM7 13 RM7 C09 C10 C 0 1 N N N 20.200 -9.443 42.702 5.085 -0.232 0.211 C09 RM7 14 RM7 N11 N4 N 0 1 N N N 18.660 -10.903 41.645 7.390 0.596 0.234 N11 RM7 15 RM7 C14 C11 C 0 1 N N N 18.107 -12.578 39.555 10.146 0.510 -0.622 C14 RM7 16 RM7 O17 O1 O 0 1 N N N 19.998 -6.727 41.950 2.991 -1.929 0.209 O17 RM7 17 RM7 N18 N5 N 0 1 Y N N 19.263 -9.340 36.679 -2.465 -1.789 0.112 N18 RM7 18 RM7 C19 C12 C 0 1 Y N N 19.545 -10.481 36.078 -3.691 -1.245 0.079 C19 RM7 19 RM7 C20 C13 C 0 1 Y N N 20.628 -11.269 36.543 -3.819 0.140 0.054 C20 RM7 20 RM7 C21 C14 C 0 1 Y N N 20.837 -12.536 35.749 -5.213 0.578 0.019 C21 RM7 21 RM7 C22 C15 C 0 1 Y N N 19.820 -12.570 34.730 -6.091 -0.423 0.023 C22 RM7 22 RM7 C23 C16 C 0 1 N N N 19.572 -13.637 33.613 -7.598 -0.258 0.010 C23 RM7 23 RM7 C24 C17 C 0 1 N N N 20.693 -14.610 33.347 -8.011 0.733 -1.076 C24 RM7 24 RM7 C25 C18 C 0 1 N N N 22.131 -14.037 33.364 -8.042 2.139 -0.484 C25 RM7 25 RM7 C26 C19 C 0 1 N N N 22.818 -13.804 34.740 -6.958 2.271 0.584 C26 RM7 26 RM7 C27 C20 C 0 1 N N N 21.888 -13.655 35.938 -5.589 2.052 -0.020 C27 RM7 27 RM7 S28 S2 S 0 1 Y N N 18.791 -11.192 34.789 -5.282 -1.983 0.075 S28 RM7 28 RM7 H1 H1 H 0 1 N N N 17.963 -9.426 42.614 5.792 1.586 -0.704 H1 RM7 29 RM7 H2 H2 H 0 1 N N N 18.638 -10.809 43.542 5.761 1.622 1.076 H2 RM7 30 RM7 H3 H3 H 0 1 N N N 18.006 -9.599 40.169 7.953 2.273 1.365 H3 RM7 31 RM7 H4 H4 H 0 1 N N N 16.765 -10.104 41.366 8.214 2.424 -0.389 H4 RM7 32 RM7 H5 H5 H 0 1 N N N 16.880 -11.048 38.820 10.367 2.121 0.793 H5 RM7 33 RM7 H6 H6 H 0 1 N N N 16.206 -11.980 40.200 9.771 0.599 1.499 H6 RM7 34 RM7 H7 H7 H 0 1 N N N 17.979 -14.102 40.954 9.235 -1.352 -0.029 H7 RM7 35 RM7 H8 H8 H 0 1 N N N 19.638 -13.516 40.592 9.463 -1.172 -1.785 H8 RM7 36 RM7 H9 H9 H 0 1 N N N 17.596 -12.471 42.537 7.704 0.568 -1.842 H9 RM7 37 RM7 H10 H10 H 0 1 N N N 19.384 -12.576 42.677 7.069 -0.946 -1.155 H10 RM7 38 RM7 H11 H11 H 0 1 N N N 22.908 -11.050 39.004 -3.478 2.740 -0.334 H11 RM7 39 RM7 H12 H12 H 0 1 N N N 22.220 -12.455 38.539 -1.952 2.824 0.365 H12 RM7 40 RM7 H13 H13 H 0 1 N N N 21.752 -7.313 39.385 1.070 0.250 -0.759 H13 RM7 41 RM7 H14 H14 H 0 1 N N N 20.847 -5.806 39.755 1.039 0.286 1.021 H14 RM7 42 RM7 H15 H15 H 0 1 N N N 20.925 -9.498 40.672 3.450 1.122 0.155 H15 RM7 43 RM7 H16 H16 H 0 1 N N N 20.966 -10.168 43.013 5.305 -0.845 -0.663 H16 RM7 44 RM7 H17 H17 H 0 1 N N N 20.152 -8.623 43.434 5.274 -0.809 1.116 H17 RM7 45 RM7 H19 H19 H 0 1 N N N 17.647 -13.351 38.922 10.124 1.185 -1.477 H19 RM7 46 RM7 H20 H20 H 0 1 N N N 18.965 -12.135 39.028 11.157 0.125 -0.486 H20 RM7 47 RM7 H21 H21 H 0 1 N N N 19.369 -13.098 32.676 -8.065 -1.224 -0.185 H21 RM7 48 RM7 H22 H22 H 0 1 N N N 18.685 -14.221 33.900 -7.929 0.113 0.980 H22 RM7 49 RM7 H23 H23 H 0 1 N N N 20.522 -15.052 32.354 -7.291 0.697 -1.894 H23 RM7 50 RM7 H24 H24 H 0 1 N N N 20.639 -15.398 34.113 -9.001 0.472 -1.449 H24 RM7 51 RM7 H25 H25 H 0 1 N N N 22.766 -14.734 32.797 -7.864 2.869 -1.274 H25 RM7 52 RM7 H26 H26 H 0 1 N N N 22.101 -13.066 32.847 -9.018 2.322 -0.035 H26 RM7 53 RM7 H27 H27 H 0 1 N N N 23.481 -14.660 34.934 -7.000 3.268 1.022 H27 RM7 54 RM7 H28 H28 H 0 1 N N N 23.418 -12.885 34.664 -7.122 1.526 1.362 H28 RM7 55 RM7 H29 H29 H 0 1 N N N 21.362 -14.608 36.094 -4.846 2.629 0.530 H29 RM7 56 RM7 H30 H30 H 0 1 N N N 22.494 -13.421 36.826 -5.611 2.391 -1.056 H30 RM7 57 # # 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 RM7 C24 C25 SING N N 1 RM7 C24 C23 SING N N 2 RM7 C25 C26 SING N N 3 RM7 C23 C22 SING N N 4 RM7 C22 S28 SING Y N 5 RM7 C22 C21 DOUB Y N 6 RM7 C26 C27 SING N N 7 RM7 S28 C19 SING Y N 8 RM7 C21 C27 SING N N 9 RM7 C21 C20 SING Y N 10 RM7 C19 C20 DOUB Y N 11 RM7 C19 N18 SING Y N 12 RM7 C20 C02 SING Y N 13 RM7 N18 C04 DOUB Y N 14 RM7 C02 N03 DOUB Y N 15 RM7 C02 N01 SING N N 16 RM7 C04 N03 SING Y N 17 RM7 C04 S05 SING N N 18 RM7 S05 C06 SING N N 19 RM7 C14 C13 SING N N 20 RM7 C14 C15 SING N N 21 RM7 C06 C07 SING N N 22 RM7 C13 C12 SING N N 23 RM7 C12 N11 SING N N 24 RM7 C15 C16 SING N N 25 RM7 C07 N08 SING N N 26 RM7 C07 O17 DOUB N N 27 RM7 N08 C09 SING N N 28 RM7 N11 C16 SING N N 29 RM7 N11 C10 SING N N 30 RM7 C10 C09 SING N N 31 RM7 C10 H1 SING N N 32 RM7 C10 H2 SING N N 33 RM7 C12 H3 SING N N 34 RM7 C12 H4 SING N N 35 RM7 C13 H5 SING N N 36 RM7 C13 H6 SING N N 37 RM7 C15 H7 SING N N 38 RM7 C15 H8 SING N N 39 RM7 C16 H9 SING N N 40 RM7 C16 H10 SING N N 41 RM7 N01 H11 SING N N 42 RM7 N01 H12 SING N N 43 RM7 C06 H13 SING N N 44 RM7 C06 H14 SING N N 45 RM7 N08 H15 SING N N 46 RM7 C09 H16 SING N N 47 RM7 C09 H17 SING N N 48 RM7 C14 H19 SING N N 49 RM7 C14 H20 SING N N 50 RM7 C23 H21 SING N N 51 RM7 C23 H22 SING N N 52 RM7 C24 H23 SING N N 53 RM7 C24 H24 SING N N 54 RM7 C25 H25 SING N N 55 RM7 C25 H26 SING N N 56 RM7 C26 H27 SING N N 57 RM7 C26 H28 SING N N 58 RM7 C27 H29 SING N N 59 RM7 C27 H30 SING N N 60 # # 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 RM7 SMILES ACDLabs 12.01 "C(CNC(CSc1nc(N)c2c(n1)sc3c2CCCCC3)=O)N4CCCCC4" RM7 InChI InChI 1.03 "InChI=1S/C20H29N5OS2/c21-18-17-14-7-3-1-4-8-15(14)28-19(17)24-20(23-18)27-13-16(26)22-9-12-25-10-5-2-6-11-25/h1-13H2,(H,22,26)(H2,21,23,24)" RM7 InChIKey InChI 1.03 ZJUBDERDNUODTD-UHFFFAOYSA-N RM7 SMILES_CANONICAL CACTVS 3.385 "Nc1nc(SCC(=O)NCCN2CCCCC2)nc3sc4CCCCCc4c13" RM7 SMILES CACTVS 3.385 "Nc1nc(SCC(=O)NCCN2CCCCC2)nc3sc4CCCCCc4c13" RM7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CCc2c(sc3c2c(nc(n3)SCC(=O)NCCN4CCCCC4)N)CC1" RM7 SMILES "OpenEye OEToolkits" 2.0.7 "C1CCc2c(sc3c2c(nc(n3)SCC(=O)NCCN4CCCCC4)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 RM7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(4-amino-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(piperidin-1-yl)ethyl]acetamide" RM7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(3-azanyl-8-thia-4,6-diazatricyclo[7.5.0.0^{2,7}]tetradeca-1(9),2(7),3,5-tetraen-5-yl)sulfanyl]-~{N}-(2-piperidin-1-ylethyl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RM7 "Create component" 2020-02-17 RCSB RM7 "Initial release" 2020-06-03 RCSB ##