data_H66 # _chem_comp.id H66 _chem_comp.name "2-{[(7S)-4-amino-7-ethyl-5,6,7,8-tetrahydro[1]benzothieno[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 "C21 H31 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 433.634 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H66 _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 6VUX _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 H66 N01 N1 N 0 1 N N N 22.479 -11.223 37.974 2.320 2.277 -0.106 N01 H66 1 H66 C02 C1 C 0 1 Y N N 21.311 -10.574 37.466 2.250 0.897 -0.058 C02 H66 2 H66 N03 N2 N 0 1 Y N N 20.834 -9.480 38.062 1.078 0.285 0.002 N03 H66 3 H66 C04 C2 C 0 1 Y N N 19.752 -8.860 37.609 0.998 -1.040 0.049 C04 H66 4 H66 S05 S1 S 0 1 N N N 19.165 -7.361 38.453 -0.591 -1.798 0.129 S05 H66 5 H66 C06 C3 C 0 1 N N N 20.421 -6.791 39.671 -1.642 -0.324 0.116 C06 H66 6 H66 C07 C4 C 0 1 N N N 20.072 -7.448 41.001 -3.089 -0.740 0.179 C07 H66 7 H66 N08 N3 N 0 1 N N N 20.266 -8.885 41.165 -4.060 0.196 0.181 N08 H66 8 H66 C09 C5 C 0 1 N N N 19.928 -9.587 42.421 -5.467 -0.208 0.243 C09 H66 9 H66 C10 C6 C 0 1 N N N 18.710 -10.558 42.233 -6.355 1.038 0.232 C10 H66 10 H66 N11 N4 N 0 1 N N N 18.711 -11.115 41.118 -7.766 0.633 0.293 N11 H66 11 H66 C12 C7 C 0 1 N N N 18.796 -12.548 41.265 -8.637 1.793 0.523 C12 H66 12 H66 C13 C8 C 0 1 N N N 18.702 -13.308 39.923 -10.078 1.318 0.726 C13 H66 13 H66 C14 C9 C 0 1 N N N 18.342 -12.475 38.797 -10.537 0.550 -0.516 C14 H66 14 H66 C15 C10 C 0 1 N N N 17.287 -11.535 39.084 -9.585 -0.625 -0.761 C15 H66 15 H66 C16 C11 C 0 1 N N N 17.615 -10.646 40.301 -8.159 -0.094 -0.921 C16 H66 16 H66 O17 O1 O 0 1 N N N 19.632 -6.799 41.878 -3.381 -1.916 0.228 O17 H66 17 H66 N18 N5 N 0 1 Y N N 19.061 -9.276 36.534 2.073 -1.806 0.037 N18 H66 18 H66 C19 C12 C 0 1 Y N N 19.465 -10.368 35.877 3.300 -1.270 -0.023 C19 H66 19 H66 C20 C13 C 0 1 Y N N 20.606 -11.052 36.324 3.435 0.114 -0.079 C20 H66 20 H66 C21 C14 C 0 1 Y N N 20.946 -12.274 35.475 4.829 0.541 -0.141 C21 H66 21 H66 C22 C15 C 0 1 Y N N 19.987 -12.402 34.419 5.702 -0.466 -0.133 C22 H66 22 H66 C23 C16 C 0 1 N N N 20.097 -13.536 33.415 7.210 -0.292 -0.197 C23 H66 23 H66 C24 C17 C 0 1 N N S 21.301 -14.467 33.593 7.557 1.153 0.167 C24 H66 24 H66 C25 C18 C 0 1 N N N 21.701 -15.012 32.223 9.034 1.417 -0.134 C25 H66 25 H66 C26 C19 C 0 1 N N N 20.510 -15.547 31.453 9.903 0.551 0.780 C26 H66 26 H66 C27 C20 C 0 1 N N N 22.502 -13.802 34.244 6.687 2.098 -0.667 C27 H66 27 H66 C28 C21 C 0 1 N N N 22.125 -13.249 35.631 5.239 2.007 -0.209 C28 H66 28 H66 S29 S2 S 0 1 Y N N 18.825 -11.145 34.526 4.887 -2.019 -0.062 S29 H66 29 H66 H1 H1 H 0 1 N N N 22.813 -10.729 38.777 1.513 2.799 -0.237 H1 H66 30 H66 H2 H2 H 0 1 N N N 22.253 -12.163 38.231 3.175 2.724 -0.005 H2 H66 31 H66 H3 H3 H 0 1 N N N 21.427 -7.098 39.349 -1.405 0.299 0.978 H3 H66 32 H66 H4 H4 H 0 1 N N N 20.385 -5.696 39.768 -1.466 0.240 -0.800 H4 H66 33 H66 H5 H5 H 0 1 N N N 20.640 -9.412 40.402 -3.826 1.137 0.142 H5 H66 34 H66 H6 H6 H 0 1 N N N 20.801 -10.170 42.750 -5.704 -0.831 -0.620 H6 H66 35 H66 H7 H7 H 0 1 N N N 19.674 -8.841 43.189 -5.643 -0.772 1.158 H7 H66 36 H66 H8 H8 H 0 1 N N N 17.779 -9.981 42.338 -6.118 1.661 1.094 H8 H66 37 H66 H9 H9 H 0 1 N N N 18.752 -11.332 43.014 -6.179 1.602 -0.684 H9 H66 38 H66 H11 H11 H 0 1 N N N 17.972 -12.882 41.913 -8.302 2.328 1.411 H11 H66 39 H66 H12 H12 H 0 1 N N N 19.758 -12.794 41.738 -8.592 2.457 -0.340 H12 H66 40 H66 H13 H13 H 0 1 N N N 17.943 -14.097 40.025 -10.126 0.665 1.597 H13 H66 41 H66 H14 H14 H 0 1 N N N 19.681 -13.765 39.716 -10.726 2.180 0.882 H14 H66 42 H66 H15 H15 H 0 1 N N N 18.012 -13.127 37.975 -11.547 0.173 -0.358 H15 H66 43 H66 H16 H16 H 0 1 N N N 19.233 -11.911 38.483 -10.526 1.214 -1.380 H16 H66 44 H66 H17 H17 H 0 1 N N N 17.137 -10.891 38.205 -9.626 -1.309 0.087 H17 H66 45 H66 H18 H18 H 0 1 N N N 16.362 -12.093 39.292 -9.882 -1.150 -1.668 H18 H66 46 H66 H19 H19 H 0 1 N N N 17.869 -9.641 39.932 -8.116 0.580 -1.777 H19 H66 47 H66 H20 H20 H 0 1 N N N 16.717 -10.588 40.934 -7.477 -0.929 -1.081 H20 H66 48 H66 H21 H21 H 0 1 N N N 20.158 -13.093 32.410 7.686 -0.971 0.511 H21 H66 49 H66 H22 H22 H 0 1 N N N 19.184 -14.145 33.492 7.561 -0.510 -1.206 H22 H66 50 H66 H23 H23 H 0 1 N N N 20.990 -15.313 34.223 7.364 1.319 1.227 H23 H66 51 H66 H24 H24 H 0 1 N N N 22.428 -15.826 32.363 9.242 1.169 -1.175 H24 H66 52 H66 H25 H25 H 0 1 N N N 22.165 -14.202 31.641 9.258 2.469 0.041 H25 H66 53 H66 H26 H26 H 0 1 N N N 20.845 -15.927 30.477 9.679 -0.502 0.605 H26 H66 54 H66 H27 H27 H 0 1 N N N 20.041 -16.363 32.023 10.955 0.738 0.565 H27 H66 55 H66 H28 H28 H 0 1 N N N 19.779 -14.739 31.301 9.695 0.798 1.821 H28 H66 56 H66 H29 H29 H 0 1 N N N 23.309 -14.541 34.356 7.047 3.121 -0.553 H29 H66 57 H66 H30 H30 H 0 1 N N N 22.848 -12.975 33.606 6.736 1.808 -1.717 H30 H66 58 H66 H31 H31 H 0 1 N N N 21.833 -14.078 36.292 4.590 2.536 -0.906 H31 H66 59 H66 H32 H32 H 0 1 N N N 22.987 -12.720 36.064 5.158 2.455 0.781 H32 H66 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 H66 C26 C25 SING N N 1 H66 C25 C24 SING N N 2 H66 C23 C24 SING N N 3 H66 C23 C22 SING N N 4 H66 C24 C27 SING N N 5 H66 C27 C28 SING N N 6 H66 C22 S29 SING Y N 7 H66 C22 C21 DOUB Y N 8 H66 S29 C19 SING Y N 9 H66 C21 C28 SING N N 10 H66 C21 C20 SING Y N 11 H66 C19 C20 DOUB Y N 12 H66 C19 N18 SING Y N 13 H66 C20 C02 SING Y N 14 H66 N18 C04 DOUB Y N 15 H66 C02 N01 SING N N 16 H66 C02 N03 DOUB Y N 17 H66 C04 N03 SING Y N 18 H66 C04 S05 SING N N 19 H66 S05 C06 SING N N 20 H66 C14 C15 SING N N 21 H66 C14 C13 SING N N 22 H66 C15 C16 SING N N 23 H66 C06 C07 SING N N 24 H66 C13 C12 SING N N 25 H66 C16 N11 SING N N 26 H66 C07 N08 SING N N 27 H66 C07 O17 DOUB N N 28 H66 N11 C12 SING N N 29 H66 N11 C10 SING N N 30 H66 N08 C09 SING N N 31 H66 C10 C09 SING N N 32 H66 N01 H1 SING N N 33 H66 N01 H2 SING N N 34 H66 C06 H3 SING N N 35 H66 C06 H4 SING N N 36 H66 N08 H5 SING N N 37 H66 C09 H6 SING N N 38 H66 C09 H7 SING N N 39 H66 C10 H8 SING N N 40 H66 C10 H9 SING N N 41 H66 C12 H11 SING N N 42 H66 C12 H12 SING N N 43 H66 C13 H13 SING N N 44 H66 C13 H14 SING N N 45 H66 C14 H15 SING N N 46 H66 C14 H16 SING N N 47 H66 C15 H17 SING N N 48 H66 C15 H18 SING N N 49 H66 C16 H19 SING N N 50 H66 C16 H20 SING N N 51 H66 C23 H21 SING N N 52 H66 C23 H22 SING N N 53 H66 C24 H23 SING N N 54 H66 C25 H24 SING N N 55 H66 C25 H25 SING N N 56 H66 C26 H26 SING N N 57 H66 C26 H27 SING N N 58 H66 C26 H28 SING N N 59 H66 C27 H29 SING N N 60 H66 C27 H30 SING N N 61 H66 C28 H31 SING N N 62 H66 C28 H32 SING N N 63 # # 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 H66 SMILES ACDLabs 12.01 "Nc2nc(SCC(NCCN1CCCCC1)=O)nc4c2c3CCC(Cc3s4)CC" H66 InChI InChI 1.03 "InChI=1S/C21H31N5OS2/c1-2-14-6-7-15-16(12-14)29-20-18(15)19(22)24-21(25-20)28-13-17(27)23-8-11-26-9-4-3-5-10-26/h14H,2-13H2,1H3,(H,23,27)(H2,22,24,25)/t14-/m0/s1" H66 InChIKey InChI 1.03 CUJZAMRWOQMHTO-AWEZNQCLSA-N H66 SMILES_CANONICAL CACTVS 3.385 "CC[C@H]1CCc2c(C1)sc3nc(SCC(=O)NCCN4CCCCC4)nc(N)c23" H66 SMILES CACTVS 3.385 "CC[CH]1CCc2c(C1)sc3nc(SCC(=O)NCCN4CCCCC4)nc(N)c23" H66 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H]1CCc2c(sc3c2c(nc(n3)SCC(=O)NCCN4CCCCC4)N)C1" H66 SMILES "OpenEye OEToolkits" 2.0.7 "CCC1CCc2c(sc3c2c(nc(n3)SCC(=O)NCCN4CCCCC4)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 H66 "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[(7S)-4-amino-7-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-[2-(piperidin-1-yl)ethyl]acetamide" H66 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[[(7~{S})-4-azanyl-7-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-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 H66 "Create component" 2020-02-17 RCSB H66 "Initial release" 2020-06-03 RCSB ##