data_81G # _chem_comp.id 81G _chem_comp.name "(1s,4s)-4-(4-fluorophenyl)-4-hydroxy-6'-(5-methyl-1H-pyrazol-4-yl)-1'H-spiro[cyclohexane-1,2'-thieno[3,2-d]pyrimidin]-4'(3'H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H21 F N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-14 _chem_comp.pdbx_modified_date 2017-03-24 _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 412.480 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 81G _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 5U7R _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 81G N3 N1 N 0 1 Y N N 44.654 -22.876 2.981 6.019 3.079 0.096 N3 81G 1 81G C6 C1 C 0 1 Y N N 44.981 -22.117 5.020 3.976 2.993 -0.716 C6 81G 2 81G C7 C2 C 0 1 Y N N 44.410 -21.087 4.243 4.278 1.756 -0.107 C7 81G 3 81G C8 C3 C 0 1 Y N N 44.126 -19.730 4.777 3.383 0.583 -0.015 C8 81G 4 81G C10 C4 C 0 1 Y N N 43.498 -17.494 4.838 1.446 -0.593 0.424 C10 81G 5 81G C13 C5 C 0 1 N N N 43.231 -13.777 4.774 -1.716 -2.450 1.096 C13 81G 6 81G C15 C6 C 0 1 N N N 40.894 -13.311 3.935 -3.192 -0.904 -0.199 C15 81G 7 81G C17 C7 C 0 1 N N N 40.454 -14.703 4.402 -2.001 -0.498 -1.069 C17 81G 8 81G C20 C8 C 0 1 Y N N 40.189 -13.566 1.515 -5.508 0.007 0.065 C20 81G 9 81G C21 C9 C 0 1 Y N N 39.315 -13.286 0.475 -6.392 1.064 0.164 C21 81G 10 81G C22 C10 C 0 1 Y N N 38.219 -12.456 0.681 -5.925 2.366 0.101 C22 81G 11 81G C24 C11 C 0 1 Y N N 37.997 -11.903 1.933 -4.571 2.607 -0.061 C24 81G 12 81G C1 C12 C 0 1 N N N 43.667 -20.920 1.749 6.314 0.762 1.113 C1 81G 13 81G C2 C13 C 0 1 Y N N 44.233 -21.600 2.965 5.561 1.845 0.385 C2 81G 14 81G N5 N2 N 0 1 Y N N 45.115 -23.171 4.267 5.014 3.774 -0.586 N5 81G 15 81G C9 C14 C 0 1 Y N N 43.673 -18.638 4.095 2.093 0.617 0.421 C9 81G 16 81G N11 N3 N 0 1 N N N 43.065 -16.231 4.367 0.122 -0.861 0.830 N11 81G 17 81G C12 C15 C 0 1 N N N 42.786 -15.143 5.331 -0.523 -2.039 0.228 C12 81G 18 81G C14 C16 C 0 1 N N N 42.383 -13.338 3.564 -2.697 -1.280 1.199 C14 81G 19 81G O16 O1 O 0 1 N N N 40.704 -12.358 4.987 -3.852 -2.026 -0.788 O16 81G 20 81G C18 C17 C 0 1 N N N 41.272 -15.155 5.606 -1.021 -1.669 -1.171 C18 81G 21 81G C19 C18 C 0 1 Y N N 39.977 -13.005 2.768 -4.156 0.249 -0.097 C19 81G 22 81G F23 F1 F 0 1 N N N 37.368 -12.184 -0.332 -6.789 3.400 0.198 F23 81G 23 81G C25 C19 C 0 1 Y N N 38.873 -12.185 2.969 -3.688 1.548 -0.159 C25 81G 24 81G N26 N4 N 0 1 N N N 43.318 -15.377 6.674 0.415 -3.156 0.130 N26 81G 25 81G C27 C20 C 0 1 N N N 43.773 -16.572 7.106 1.732 -2.971 -0.105 C27 81G 26 81G O28 O2 O 0 1 N N N 44.123 -16.698 8.262 2.464 -3.908 -0.372 O28 81G 27 81G C29 C21 C 0 1 Y N N 43.853 -17.650 6.180 2.234 -1.648 -0.031 C29 81G 28 81G S30 S1 S 0 1 Y N N 44.379 -19.299 6.462 3.825 -1.060 -0.459 S30 81G 29 81G H1 H1 H 0 1 N N N 44.640 -23.507 2.205 6.895 3.427 0.324 H1 81G 30 81G H2 H2 H 0 1 N N N 45.259 -22.044 6.061 3.045 3.251 -1.199 H2 81G 31 81G H3 H3 H 0 1 N N N 44.284 -13.847 4.462 -2.217 -3.306 0.643 H3 81G 32 81G H4 H4 H 0 1 N N N 43.133 -13.022 5.568 -1.365 -2.720 2.092 H4 81G 33 81G H5 H5 H 0 1 N N N 39.390 -14.670 4.681 -2.353 -0.231 -2.065 H5 81G 34 81G H6 H6 H 0 1 N N N 40.596 -15.420 3.580 -1.498 0.358 -0.620 H6 81G 35 81G H7 H7 H 0 1 N N N 41.033 -14.219 1.351 -5.872 -1.008 0.118 H7 81G 36 81G H8 H8 H 0 1 N N N 39.487 -13.715 -0.501 -7.448 0.875 0.290 H8 81G 37 81G H9 H9 H 0 1 N N N 37.148 -11.257 2.100 -4.205 3.622 -0.110 H9 81G 38 81G H10 H10 H 0 1 N N N 42.578 -21.070 1.718 6.128 0.846 2.184 H10 81G 39 81G H11 H11 H 0 1 N N N 43.887 -19.843 1.795 5.978 -0.214 0.762 H11 81G 40 81G H12 H12 H 0 1 N N N 44.122 -21.349 0.844 7.382 0.869 0.920 H12 81G 41 81G H13 H13 H 0 1 N N N 43.465 -18.670 3.036 1.614 1.530 0.742 H13 81G 42 81G H14 H14 H 0 1 N N N 43.774 -15.894 3.747 -0.339 -0.299 1.473 H14 81G 43 81G H15 H15 H 0 1 N N N 42.538 -14.047 2.737 -3.545 -1.571 1.819 H15 81G 44 81G H16 H16 H 0 1 N N N 42.696 -12.332 3.248 -2.195 -0.424 1.649 H16 81G 45 81G H17 H17 H 0 1 N N N 41.285 -12.563 5.710 -4.619 -2.339 -0.288 H17 81G 46 81G H18 H18 H 0 1 N N N 41.062 -14.480 6.448 -1.525 -2.526 -1.617 H18 81G 47 81G H19 H19 H 0 1 N N N 40.970 -16.179 5.873 -0.175 -1.381 -1.795 H19 81G 48 81G H20 H20 H 0 1 N N N 38.695 -11.762 3.947 -2.632 1.736 -0.285 H20 81G 49 81G H21 H21 H 0 1 N N N 43.346 -14.605 7.310 0.081 -4.060 0.237 H21 81G 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 81G F23 C22 SING N N 1 81G C21 C22 DOUB Y N 2 81G C21 C20 SING Y N 3 81G C22 C24 SING Y N 4 81G C20 C19 DOUB Y N 5 81G C1 C2 SING N N 6 81G C24 C25 DOUB Y N 7 81G C19 C25 SING Y N 8 81G C19 C15 SING N N 9 81G C2 N3 SING Y N 10 81G C2 C7 DOUB Y N 11 81G N3 N5 SING Y N 12 81G C14 C15 SING N N 13 81G C14 C13 SING N N 14 81G C15 C17 SING N N 15 81G C15 O16 SING N N 16 81G C9 C8 DOUB Y N 17 81G C9 C10 SING Y N 18 81G C7 C8 SING N N 19 81G C7 C6 SING Y N 20 81G N5 C6 DOUB Y N 21 81G N11 C10 SING N N 22 81G N11 C12 SING N N 23 81G C17 C18 SING N N 24 81G C13 C12 SING N N 25 81G C8 S30 SING Y N 26 81G C10 C29 DOUB Y N 27 81G C12 C18 SING N N 28 81G C12 N26 SING N N 29 81G C29 S30 SING Y N 30 81G C29 C27 SING N N 31 81G N26 C27 SING N N 32 81G C27 O28 DOUB N N 33 81G N3 H1 SING N N 34 81G C6 H2 SING N N 35 81G C13 H3 SING N N 36 81G C13 H4 SING N N 37 81G C17 H5 SING N N 38 81G C17 H6 SING N N 39 81G C20 H7 SING N N 40 81G C21 H8 SING N N 41 81G C24 H9 SING N N 42 81G C1 H10 SING N N 43 81G C1 H11 SING N N 44 81G C1 H12 SING N N 45 81G C9 H13 SING N N 46 81G N11 H14 SING N N 47 81G C14 H15 SING N N 48 81G C14 H16 SING N N 49 81G O16 H17 SING N N 50 81G C18 H18 SING N N 51 81G C18 H19 SING N N 52 81G C25 H20 SING N N 53 81G N26 H21 SING N N 54 # 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 81G SMILES ACDLabs 12.01 "n5ncc(c1sc4c(c1)NC2(CCC(CC2)(O)c3ccc(cc3)F)NC4=O)c5C" 81G InChI InChI 1.03 "InChI=1S/C21H21FN4O2S/c1-12-15(11-23-26-12)17-10-16-18(29-17)19(27)25-21(24-16)8-6-20(28,7-9-21)13-2-4-14(22)5-3-13/h2-5,10-11,24,28H,6-9H2,1H3,(H,23,26)(H,25,27)/t20-,21+" 81G InChIKey InChI 1.03 NCRZDERILSVITP-OYRHEFFESA-N 81G SMILES_CANONICAL CACTVS 3.385 "Cc1[nH]ncc1c2sc3C(=O)N[C@]4(CC[C@@](O)(CC4)c5ccc(F)cc5)Nc3c2" 81G SMILES CACTVS 3.385 "Cc1[nH]ncc1c2sc3C(=O)N[C]4(CC[C](O)(CC4)c5ccc(F)cc5)Nc3c2" 81G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC4(N3)CCC(CC4)(c5ccc(cc5)F)O" 81G SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC4(N3)CCC(CC4)(c5ccc(cc5)F)O" # 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 81G "SYSTEMATIC NAME" ACDLabs 12.01 "(1s,4s)-4-(4-fluorophenyl)-4-hydroxy-6'-(5-methyl-1H-pyrazol-4-yl)-1'H-spiro[cyclohexane-1,2'-thieno[3,2-d]pyrimidin]-4'(3'H)-one" 81G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1'-(4-fluorophenyl)-6-(5-methyl-1~{H}-pyrazol-4-yl)-1'-oxidanyl-spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,4'-cyclohexane]-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 81G "Create component" 2016-12-14 RCSB 81G "Initial release" 2017-03-29 RCSB #