data_GO7 # _chem_comp.id GO7 _chem_comp.name "2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-4-(2-hydroxy-2-methylpropoxy)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H28 F4 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-30 _chem_comp.pdbx_modified_date 2018-07-06 _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 528.493 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GO7 _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 6DKG _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 GO7 C4 C1 C 0 1 Y N N -19.771 5.218 -25.994 6.178 2.052 -0.626 C4 GO7 1 GO7 C20 C2 C 0 1 Y N N -21.638 5.943 -14.902 -4.862 -2.054 0.684 C20 GO7 2 GO7 C16 C3 C 0 1 Y N N -20.205 7.695 -15.701 -4.910 -0.097 -0.697 C16 GO7 3 GO7 C5 C4 C 0 1 Y N N -20.257 3.981 -26.369 6.470 0.709 -0.560 C5 GO7 4 GO7 C19 C5 C 0 1 Y N N -20.977 5.955 -13.698 -6.242 -2.057 0.733 C19 GO7 5 GO7 C17 C6 C 0 1 Y N N -19.542 7.722 -14.483 -6.291 -0.102 -0.661 C17 GO7 6 GO7 C1 C7 C 0 1 Y N N -21.822 4.077 -24.560 4.215 0.236 0.147 C1 GO7 7 GO7 C3 C8 C 0 1 Y N N -20.298 5.898 -24.906 4.895 2.505 -0.305 C3 GO7 8 GO7 C15 C9 C 0 1 Y N N -21.246 6.803 -15.907 -4.196 -1.076 -0.031 C15 GO7 9 GO7 C18 C10 C 0 1 Y N N -19.917 6.829 -13.493 -6.961 -1.080 0.060 C18 GO7 10 GO7 C6 C11 C 0 1 Y N N -21.287 3.409 -25.643 5.491 -0.202 -0.174 C6 GO7 11 GO7 C2 C12 C 0 1 Y N N -21.322 5.315 -24.172 3.908 1.584 0.079 C2 GO7 12 GO7 C8 C13 C 0 1 N N N -19.698 7.234 -24.591 4.580 3.942 -0.369 C8 GO7 13 GO7 C13 C14 C 0 1 N N N -21.473 5.547 -18.025 -2.148 -0.255 1.060 C13 GO7 14 GO7 C12 C15 C 0 1 N N N -21.298 4.620 -21.219 0.683 1.735 1.754 C12 GO7 15 GO7 C11 C16 C 0 1 N N N -21.855 4.060 -19.923 -0.274 0.684 2.325 C11 GO7 16 GO7 C10 C17 C 0 1 N N N -23.312 5.985 -19.733 0.118 -0.750 0.279 C10 GO7 17 GO7 C7 C18 C 0 1 N N S -22.361 5.399 -21.968 1.746 1.040 0.900 C7 GO7 18 GO7 C9 C19 C 0 1 N N R -22.868 6.508 -21.074 1.071 0.317 -0.268 C9 GO7 19 GO7 C25 C20 C 0 1 N N N -22.957 -0.324 -26.938 6.275 -4.114 -1.273 C25 GO7 20 GO7 C24 C21 C 0 1 N N N -21.348 -0.694 -25.133 8.690 -3.838 -0.696 C24 GO7 21 GO7 C14 C22 C 0 1 N N N -21.959 6.718 -17.211 -2.690 -1.075 -0.082 C14 GO7 22 GO7 C22 C23 C 0 1 N N N -21.025 1.262 -26.684 7.120 -1.909 -0.456 C22 GO7 23 GO7 C23 C24 C 0 1 N N N -21.499 -0.188 -26.554 7.263 -3.427 -0.328 C23 GO7 24 GO7 C21 C25 C 0 1 N N N -18.433 5.699 -12.028 -8.994 -0.045 -0.611 C21 GO7 25 GO7 N2 N1 N 0 1 N N N -22.285 5.162 -19.091 -0.817 -0.112 1.216 N2 GO7 26 GO7 N1 N2 N 0 1 N N N -19.868 7.782 -23.330 5.530 4.824 -0.738 N1 GO7 27 GO7 O2 O1 O 0 1 N N N -19.056 7.803 -25.461 3.463 4.333 -0.089 O2 GO7 28 GO7 O3 O2 O 0 1 N N N -20.412 4.996 -17.756 -2.911 0.276 1.840 O3 GO7 29 GO7 O6 O3 O 0 1 N N N -20.720 -1.012 -27.431 6.987 -3.819 1.018 O6 GO7 30 GO7 O1 O4 O 0 1 N N N -21.843 6.070 -23.115 2.660 2.015 0.392 O1 GO7 31 GO7 O4 O5 O 0 1 N N N -21.867 2.172 -25.934 5.787 -1.525 -0.112 O4 GO7 32 GO7 O5 O6 O 0 1 N N N -19.271 6.850 -12.257 -8.319 -1.081 0.106 O5 GO7 33 GO7 F4 F1 F 0 1 N N N -21.866 7.396 -20.846 0.350 1.239 -1.034 F4 GO7 34 GO7 F3 F2 F 0 1 N N N -18.948 4.491 -12.347 -8.601 1.201 -0.110 F3 GO7 35 GO7 F2 F3 F 0 1 N N N -18.206 5.570 -10.707 -8.664 -0.127 -1.968 F2 GO7 36 GO7 F1 F4 F 0 1 N N N -17.245 5.821 -12.666 -10.376 -0.195 -0.457 F1 GO7 37 GO7 H1 H1 H 0 1 N N N -18.966 5.664 -26.558 6.941 2.757 -0.922 H1 GO7 38 GO7 H2 H2 H 0 1 N N N -22.462 5.263 -15.061 -4.302 -2.815 1.209 H2 GO7 39 GO7 H3 H3 H 0 1 N N N -19.910 8.370 -16.490 -4.388 0.663 -1.259 H3 GO7 40 GO7 H4 H4 H 0 1 N N N -19.838 3.465 -27.220 7.461 0.361 -0.809 H4 GO7 41 GO7 H5 H5 H 0 1 N N N -21.282 5.283 -12.909 -6.762 -2.819 1.295 H5 GO7 42 GO7 H6 H6 H 0 1 N N N -18.745 8.429 -14.309 -6.849 0.654 -1.193 H6 GO7 43 GO7 H7 H7 H 0 1 N N N -22.638 3.633 -24.008 3.458 -0.476 0.442 H7 GO7 44 GO7 H8 H8 H 0 1 N N N -20.947 3.790 -21.850 0.125 2.440 1.139 H8 GO7 45 GO7 H9 H9 H 0 1 N N N -20.455 5.288 -20.990 1.166 2.269 2.573 H9 GO7 46 GO7 H11 H10 H 0 1 N N N -22.711 3.404 -20.140 0.265 0.032 3.012 H11 GO7 47 GO7 H10 H11 H 0 1 N N N -21.075 3.485 -19.402 -1.089 1.180 2.852 H10 GO7 48 GO7 H13 H12 H 0 1 N N N -23.542 6.839 -19.078 -0.438 -1.200 -0.543 H13 GO7 49 GO7 H12 H13 H 0 1 N N N -24.217 5.376 -19.873 0.688 -1.520 0.799 H12 GO7 50 GO7 H14 H14 H 0 1 N N N -23.191 4.730 -22.241 2.288 0.318 1.510 H14 GO7 51 GO7 H15 H15 H 0 1 N N N -23.723 6.996 -21.566 1.831 -0.157 -0.890 H15 GO7 52 GO7 H16 H16 H 0 1 N N N -23.571 0.302 -26.275 6.485 -3.814 -2.299 H16 GO7 53 GO7 H18 H17 H 0 1 N N N -23.094 0.002 -27.980 6.377 -5.195 -1.181 H18 GO7 54 GO7 H17 H18 H 0 1 N N N -23.266 -1.375 -26.839 5.258 -3.821 -1.010 H17 GO7 55 GO7 H20 H19 H 0 1 N N N -21.944 -0.066 -24.454 8.901 -3.538 -1.723 H20 GO7 56 GO7 H21 H20 H 0 1 N N N -21.702 -1.734 -25.075 9.394 -3.348 -0.023 H21 GO7 57 GO7 H19 H21 H 0 1 N N N -20.289 -0.650 -24.839 8.792 -4.919 -0.605 H19 GO7 58 GO7 H22 H22 H 0 1 N N N -21.783 7.645 -17.777 -2.323 -2.098 -0.001 H22 GO7 59 GO7 H23 H23 H 0 1 N N N -23.037 6.601 -17.023 -2.359 -0.644 -1.027 H23 GO7 60 GO7 H25 H24 H 0 1 N N N -19.995 1.335 -26.305 7.824 -1.420 0.217 H25 GO7 61 GO7 H24 H25 H 0 1 N N N -21.046 1.550 -27.745 7.331 -1.610 -1.483 H24 GO7 62 GO7 H27 H26 H 0 1 N N N -19.460 8.668 -23.111 6.421 4.512 -0.961 H27 GO7 63 GO7 H26 H27 H 0 1 N N N -20.399 7.292 -22.639 5.323 5.771 -0.780 H26 GO7 64 GO7 H28 H28 H 0 1 N N N -19.801 -0.938 -27.203 7.576 -3.421 1.673 H28 GO7 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 GO7 O6 C23 SING N N 1 GO7 C25 C23 SING N N 2 GO7 C22 C23 SING N N 3 GO7 C22 O4 SING N N 4 GO7 C23 C24 SING N N 5 GO7 C5 C4 DOUB Y N 6 GO7 C5 C6 SING Y N 7 GO7 C4 C3 SING Y N 8 GO7 O4 C6 SING N N 9 GO7 C6 C1 DOUB Y N 10 GO7 O2 C8 DOUB N N 11 GO7 C3 C8 SING N N 12 GO7 C3 C2 DOUB Y N 13 GO7 C8 N1 SING N N 14 GO7 C1 C2 SING Y N 15 GO7 C2 O1 SING N N 16 GO7 O1 C7 SING N N 17 GO7 C7 C12 SING N N 18 GO7 C7 C9 SING N N 19 GO7 C12 C11 SING N N 20 GO7 C9 F4 SING N N 21 GO7 C9 C10 SING N N 22 GO7 C11 N2 SING N N 23 GO7 C10 N2 SING N N 24 GO7 N2 C13 SING N N 25 GO7 C13 O3 DOUB N N 26 GO7 C13 C14 SING N N 27 GO7 C14 C15 SING N N 28 GO7 C15 C16 DOUB Y N 29 GO7 C15 C20 SING Y N 30 GO7 C16 C17 SING Y N 31 GO7 C20 C19 DOUB Y N 32 GO7 C17 C18 DOUB Y N 33 GO7 C19 C18 SING Y N 34 GO7 C18 O5 SING N N 35 GO7 F1 C21 SING N N 36 GO7 F3 C21 SING N N 37 GO7 O5 C21 SING N N 38 GO7 C21 F2 SING N N 39 GO7 C4 H1 SING N N 40 GO7 C20 H2 SING N N 41 GO7 C16 H3 SING N N 42 GO7 C5 H4 SING N N 43 GO7 C19 H5 SING N N 44 GO7 C17 H6 SING N N 45 GO7 C1 H7 SING N N 46 GO7 C12 H8 SING N N 47 GO7 C12 H9 SING N N 48 GO7 C11 H11 SING N N 49 GO7 C11 H10 SING N N 50 GO7 C10 H13 SING N N 51 GO7 C10 H12 SING N N 52 GO7 C7 H14 SING N N 53 GO7 C9 H15 SING N N 54 GO7 C25 H16 SING N N 55 GO7 C25 H18 SING N N 56 GO7 C25 H17 SING N N 57 GO7 C24 H20 SING N N 58 GO7 C24 H21 SING N N 59 GO7 C24 H19 SING N N 60 GO7 C14 H22 SING N N 61 GO7 C14 H23 SING N N 62 GO7 C22 H25 SING N N 63 GO7 C22 H24 SING N N 64 GO7 N1 H27 SING N N 65 GO7 N1 H26 SING N N 66 GO7 O6 H28 SING N N 67 # 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 GO7 SMILES ACDLabs 12.01 "c1c(C(N)=O)c(cc(c1)OCC(C)(C)O)OC3CCN(C(=O)Cc2ccc(cc2)OC(F)(F)F)CC3F" GO7 InChI InChI 1.03 "InChI=1S/C25H28F4N2O6/c1-24(2,34)14-35-17-7-8-18(23(30)33)21(12-17)36-20-9-10-31(13-19(20)26)22(32)11-15-3-5-16(6-4-15)37-25(27,28)29/h3-8,12,19-20,34H,9-11,13-14H2,1-2H3,(H2,30,33)/t19-,20+/m1/s1" GO7 InChIKey InChI 1.03 AUTGNDRENPBZKA-UXHICEINSA-N GO7 SMILES_CANONICAL CACTVS 3.385 "CC(C)(O)COc1ccc(C(N)=O)c(O[C@H]2CCN(C[C@H]2F)C(=O)Cc3ccc(OC(F)(F)F)cc3)c1" GO7 SMILES CACTVS 3.385 "CC(C)(O)COc1ccc(C(N)=O)c(O[CH]2CCN(C[CH]2F)C(=O)Cc3ccc(OC(F)(F)F)cc3)c1" GO7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(COc1ccc(c(c1)O[C@H]2CCN(C[C@H]2F)C(=O)Cc3ccc(cc3)OC(F)(F)F)C(=O)N)O" GO7 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(COc1ccc(c(c1)OC2CCN(CC2F)C(=O)Cc3ccc(cc3)OC(F)(F)F)C(=O)N)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 GO7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-4-(2-hydroxy-2-methylpropoxy)benzamide" GO7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(3~{R},4~{S})-3-fluoranyl-1-[2-[4-(trifluoromethyloxy)phenyl]ethanoyl]piperidin-4-yl]oxy-4-(2-methyl-2-oxidanyl-propoxy)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GO7 "Create component" 2018-05-30 RCSB GO7 "Initial release" 2018-07-11 RCSB #