data_0UP # _chem_comp.id 0UP _chem_comp.name "4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido-2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propan-2-yloxy)phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H32 F N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-21 _chem_comp.pdbx_modified_date 2012-09-28 _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 477.592 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0UP _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 4FM7 _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 0UP C1 C1 C 0 1 Y N N 26.907 36.844 45.142 2.088 2.307 2.432 C1 0UP 1 0UP C2 C2 C 0 1 Y N N 26.028 38.533 41.285 -2.672 1.684 -0.828 C2 0UP 2 0UP C3 C3 C 0 1 Y N N 25.648 36.286 45.058 2.488 1.120 1.852 C3 0UP 3 0UP C4 C4 C 0 1 Y N N 27.288 38.656 41.831 -3.777 1.822 -1.647 C4 0UP 4 0UP C5 C5 C 0 1 Y N N 27.040 38.202 45.320 1.701 3.371 1.638 C5 0UP 5 0UP C6 C6 C 0 1 Y N N 26.379 36.205 40.909 -3.745 -0.118 0.331 C6 0UP 6 0UP C7 C7 C 0 1 Y N N 24.645 38.426 45.410 2.112 2.062 -0.328 C7 0UP 7 0UP C8 C8 C 0 1 Y N N 25.555 37.315 40.848 -2.656 0.716 0.158 C8 0UP 8 0UP C9 C9 C 0 1 Y N N 24.519 37.072 45.161 2.501 0.993 0.468 C9 0UP 9 0UP C10 C10 C 0 1 Y N N 28.091 37.539 41.899 -4.874 0.993 -1.476 C10 0UP 10 0UP C11 C11 C 0 1 Y N N 27.646 36.325 41.412 -4.860 0.023 -0.479 C11 0UP 11 0UP C12 C12 C 0 1 Y N N 25.910 38.983 45.452 1.717 3.251 0.259 C12 0UP 12 0UP C13 C13 C 0 1 N N N 22.345 35.304 43.156 0.967 -0.881 -1.451 C13 0UP 13 0UP C14 C14 C 0 1 N N N 21.914 37.716 43.453 1.388 -1.895 0.792 C14 0UP 14 0UP C15 C15 C 0 1 N N N 20.888 36.112 44.967 2.879 -2.459 -1.133 C15 0UP 15 0UP C16 C16 C 0 1 N N N 23.455 35.589 42.163 0.107 0.184 -0.767 C16 0UP 16 0UP C17 C17 C 0 1 N N S 22.952 37.997 42.386 0.516 -0.800 1.410 C17 0UP 17 0UP C18 C18 C 0 1 N N R 22.149 36.411 44.160 2.054 -1.352 -0.478 C18 0UP 18 0UP C19 C19 C 0 1 N N N 22.443 39.172 41.581 -0.166 -1.340 2.668 C19 0UP 19 0UP C20 C20 C 0 1 N N N 28.517 34.274 39.289 -6.103 -1.332 2.039 C20 0UP 20 0UP C21 C21 C 0 1 N N N 29.057 32.992 41.331 -6.773 -2.982 0.287 C21 0UP 21 0UP C22 C22 C 0 1 N N N 20.217 35.095 47.133 5.331 -3.323 -0.646 C22 0UP 22 0UP C23 C23 C 0 1 N N N 24.154 37.150 40.333 -1.448 0.569 1.048 C23 0UP 23 0UP C24 C24 C 0 1 N N N 28.192 34.099 40.761 -5.795 -1.858 0.636 C24 0UP 24 0UP N25 N25 N 0 1 N N N 23.246 36.418 45.171 2.906 -0.207 -0.121 N25 0UP 25 0UP N26 N26 N 0 1 N N N 21.277 35.271 46.115 4.300 -2.290 -0.779 N26 0UP 26 0UP N27 N27 N 0 1 N N N 23.156 36.848 41.436 -0.506 -0.381 0.442 N27 0UP 27 0UP O28 O28 O 0 1 N N N 23.649 34.504 46.814 4.700 -0.070 -1.844 O28 0UP 28 0UP O29 O29 O 0 1 N N N 22.719 36.649 47.719 5.290 -0.437 0.567 O29 0UP 29 0UP O30 O30 O 0 1 N N N 29.383 37.596 42.402 -5.963 1.129 -2.280 O30 0UP 30 0UP O31 O31 O 0 1 N N N 28.539 35.270 41.519 -5.932 -0.797 -0.311 O31 0UP 31 0UP F32 F32 F 0 1 N N N 26.054 40.311 45.638 1.337 4.292 -0.514 F32 0UP 32 0UP S33 S33 S 0 1 N N N 22.820 35.682 46.656 4.455 -0.639 -0.565 S33 0UP 33 0UP H1 H1 H 0 1 N N N 27.784 36.218 45.068 2.074 2.404 3.508 H1 0UP 34 0UP H2 H2 H 0 1 N N N 25.400 39.408 41.198 -1.818 2.331 -0.963 H2 0UP 35 0UP H3 H3 H 0 1 N N N 25.545 35.221 44.910 2.791 0.290 2.473 H3 0UP 36 0UP H4 H4 H 0 1 N N N 27.638 39.609 42.198 -3.786 2.577 -2.420 H4 0UP 37 0UP H5 H5 H 0 1 N N N 28.021 38.653 45.356 1.384 4.297 2.095 H5 0UP 38 0UP H6 H6 H 0 1 N N N 26.023 35.247 40.561 -3.726 -0.880 1.096 H6 0UP 39 0UP H7 H7 H 0 1 N N N 23.770 39.039 45.569 2.125 1.968 -1.404 H7 0UP 40 0UP H8 H8 H 0 1 N N N 21.406 35.165 42.600 0.341 -1.727 -1.735 H8 0UP 41 0UP H9 H9 H 0 1 N N N 22.590 34.379 43.699 1.433 -0.458 -2.341 H9 0UP 42 0UP H10 H10 H 0 1 N N N 21.942 38.528 44.194 2.155 -2.195 1.506 H10 0UP 43 0UP H11 H11 H 0 1 N N N 20.922 37.686 42.980 0.769 -2.756 0.539 H11 0UP 44 0UP H12 H12 H 0 1 N N N 20.441 37.051 45.325 2.530 -3.429 -0.781 H12 0UP 45 0UP H13 H13 H 0 1 N N N 20.161 35.576 44.340 2.766 -2.403 -2.216 H13 0UP 46 0UP H14 H14 H 0 1 N N N 23.527 34.759 41.445 0.731 1.035 -0.494 H14 0UP 47 0UP H15 H15 H 0 1 N N N 24.410 35.693 42.700 -0.676 0.513 -1.451 H15 0UP 48 0UP H16 H16 H 0 1 N N N 23.908 38.261 42.861 1.138 0.056 1.673 H16 0UP 49 0UP H17 H17 H 0 1 N N N 22.283 40.032 42.248 0.584 -1.773 3.330 H17 0UP 50 0UP H18 H18 H 0 1 N N N 23.183 39.437 40.812 -0.679 -0.527 3.182 H18 0UP 51 0UP H19 H19 H 0 1 N N N 21.493 38.901 41.098 -0.889 -2.106 2.389 H19 0UP 52 0UP H20 H20 H 0 1 N N N 27.893 35.076 38.868 -5.406 -0.531 2.288 H20 0UP 53 0UP H21 H21 H 0 1 N N N 29.579 34.539 39.177 -7.123 -0.949 2.068 H21 0UP 54 0UP H22 H22 H 0 1 N N N 28.315 33.334 38.755 -5.998 -2.142 2.762 H22 0UP 55 0UP H23 H23 H 0 1 N N N 28.827 32.859 42.398 -7.793 -2.599 0.316 H23 0UP 56 0UP H24 H24 H 0 1 N N N 28.854 32.054 40.793 -6.554 -3.357 -0.713 H24 0UP 57 0UP H25 H25 H 0 1 N N N 30.118 33.259 41.215 -6.668 -3.792 1.010 H25 0UP 58 0UP H26 H26 H 0 1 N N N 20.637 35.272 48.134 5.822 -3.472 -1.608 H26 0UP 59 0UP H27 H27 H 0 1 N N N 19.405 35.812 46.944 6.068 -3.008 0.093 H27 0UP 60 0UP H28 H28 H 0 1 N N N 19.822 34.070 47.077 4.870 -4.257 -0.325 H28 0UP 61 0UP H29 H29 H 0 1 N N N 23.852 38.081 39.830 -0.963 1.538 1.164 H29 0UP 62 0UP H30 H30 H 0 1 N N N 24.140 36.321 39.610 -1.759 0.199 2.025 H30 0UP 63 0UP H31 H31 H 0 1 N N N 27.128 33.847 40.884 -4.775 -2.242 0.607 H31 0UP 64 0UP H33 H33 H 0 1 N N N 29.567 38.478 42.703 -5.929 0.589 -3.082 H33 0UP 65 # 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 0UP C20 C24 SING N N 1 0UP C23 C8 SING N N 2 0UP C23 N27 SING N N 3 0UP C24 C21 SING N N 4 0UP C24 O31 SING N N 5 0UP C8 C6 DOUB Y N 6 0UP C8 C2 SING Y N 7 0UP C6 C11 SING Y N 8 0UP C2 C4 DOUB Y N 9 0UP C11 O31 SING N N 10 0UP C11 C10 DOUB Y N 11 0UP N27 C16 SING N N 12 0UP N27 C17 SING N N 13 0UP C19 C17 SING N N 14 0UP C4 C10 SING Y N 15 0UP C10 O30 SING N N 16 0UP C16 C13 SING N N 17 0UP C17 C14 SING N N 18 0UP C13 C18 SING N N 19 0UP C14 C18 SING N N 20 0UP C18 C15 SING N N 21 0UP C18 N25 SING N N 22 0UP C15 N26 SING N N 23 0UP C3 C1 DOUB Y N 24 0UP C3 C9 SING Y N 25 0UP C1 C5 SING Y N 26 0UP C9 N25 SING N N 27 0UP C9 C7 DOUB Y N 28 0UP N25 S33 SING N N 29 0UP C5 C12 DOUB Y N 30 0UP C7 C12 SING Y N 31 0UP C12 F32 SING N N 32 0UP N26 S33 SING N N 33 0UP N26 C22 SING N N 34 0UP S33 O28 DOUB N N 35 0UP S33 O29 DOUB N N 36 0UP C1 H1 SING N N 37 0UP C2 H2 SING N N 38 0UP C3 H3 SING N N 39 0UP C4 H4 SING N N 40 0UP C5 H5 SING N N 41 0UP C6 H6 SING N N 42 0UP C7 H7 SING N N 43 0UP C13 H8 SING N N 44 0UP C13 H9 SING N N 45 0UP C14 H10 SING N N 46 0UP C14 H11 SING N N 47 0UP C15 H12 SING N N 48 0UP C15 H13 SING N N 49 0UP C16 H14 SING N N 50 0UP C16 H15 SING N N 51 0UP C17 H16 SING N N 52 0UP C19 H17 SING N N 53 0UP C19 H18 SING N N 54 0UP C19 H19 SING N N 55 0UP C20 H20 SING N N 56 0UP C20 H21 SING N N 57 0UP C20 H22 SING N N 58 0UP C21 H23 SING N N 59 0UP C21 H24 SING N N 60 0UP C21 H25 SING N N 61 0UP C22 H26 SING N N 62 0UP C22 H27 SING N N 63 0UP C22 H28 SING N N 64 0UP C23 H29 SING N N 65 0UP C23 H30 SING N N 66 0UP C24 H31 SING N N 67 0UP O30 H33 SING N N 68 # 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 0UP SMILES ACDLabs 12.01 "Fc4cccc(N3C1(CCN(C(C)C1)Cc2ccc(O)c(OC(C)C)c2)CN(C)S3(=O)=O)c4" 0UP InChI InChI 1.03 "InChI=1S/C24H32FN3O4S/c1-17(2)32-23-12-19(8-9-22(23)29)15-27-11-10-24(14-18(27)3)16-26(4)33(30,31)28(24)21-7-5-6-20(25)13-21/h5-9,12-13,17-18,29H,10-11,14-16H2,1-4H3/t18-,24+/m0/s1" 0UP InChIKey InChI 1.03 UICGCQDWRACUBV-MHECFPHRSA-N 0UP SMILES_CANONICAL CACTVS 3.370 "CC(C)Oc1cc(CN2CC[C@@]3(C[C@@H]2C)CN(C)[S](=O)(=O)N3c4cccc(F)c4)ccc1O" 0UP SMILES CACTVS 3.370 "CC(C)Oc1cc(CN2CC[C]3(C[CH]2C)CN(C)[S](=O)(=O)N3c4cccc(F)c4)ccc1O" 0UP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]1C[C@]2(CCN1Cc3ccc(c(c3)OC(C)C)O)CN(S(=O)(=O)N2c4cccc(c4)F)C" 0UP SMILES "OpenEye OEToolkits" 1.7.6 "CC1CC2(CCN1Cc3ccc(c(c3)OC(C)C)O)CN(S(=O)(=O)N2c4cccc(c4)F)C" # 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 0UP "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido-2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propan-2-yloxy)phenol" 0UP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[(6R,9S)-1-(3-fluorophenyl)-3,9-dimethyl-2,2-bis(oxidanylidene)-2$l^{6}-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxy-phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0UP "Create component" 2012-06-21 RCSB 0UP "Initial release" 2012-09-28 RCSB #