data_EM8 # _chem_comp.id EM8 _chem_comp.name "(3~{R})-3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 F3 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-29 _chem_comp.pdbx_modified_date 2018-08-31 _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 406.355 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EM8 _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 6G5J _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 EM8 C1 C1 C 0 1 N N N -4.229 1.217 -0.894 5.534 -0.076 0.425 C1 EM8 1 EM8 C2 C2 C 0 1 N N R -4.752 0.733 0.457 4.295 0.615 -0.149 C2 EM8 2 EM8 C3 C3 C 0 1 N N N -4.381 1.763 1.527 4.487 2.132 -0.096 C3 EM8 3 EM8 O5 O1 O 0 1 N N N -6.335 1.463 2.851 6.216 1.683 -1.632 O5 EM8 4 EM8 C7 C4 C 0 1 Y N N -4.117 -0.615 0.686 3.085 0.233 0.663 C7 EM8 5 EM8 C8 C5 C 0 1 Y N N -4.885 -1.774 0.636 3.035 0.534 2.012 C8 EM8 6 EM8 C9 C6 C 0 1 Y N N -4.299 -3.014 0.836 1.926 0.185 2.760 C9 EM8 7 EM8 C10 C7 C 0 1 Y N N -2.938 -3.114 1.080 0.864 -0.466 2.163 C10 EM8 8 EM8 C11 C8 C 0 1 Y N N -2.171 -1.955 1.135 0.912 -0.770 0.809 C11 EM8 9 EM8 C12 C9 C 0 1 Y N N -2.761 -0.713 0.922 2.024 -0.413 0.058 C12 EM8 10 EM8 C14 C10 C 0 1 Y N N 0.135 -2.622 0.570 -1.422 -0.906 0.011 C14 EM8 11 EM8 C15 C11 C 0 1 Y N N 0.031 -3.445 -0.552 -2.000 0.317 0.328 C15 EM8 12 EM8 C16 C12 C 0 1 Y N N 1.184 -3.966 -1.114 -3.324 0.555 0.008 C16 EM8 13 EM8 C19 C13 C 0 1 Y N N 1.409 -2.334 1.104 -2.195 -1.893 -0.635 C19 EM8 14 EM8 C20 C14 C 0 1 Y N N 1.215 -1.489 2.218 -1.357 -3.017 -0.824 C20 EM8 15 EM8 C21 C15 C 0 1 Y N N -0.120 -1.276 2.340 -0.134 -2.716 -0.312 C21 EM8 16 EM8 C22 C16 C 0 1 N N N -0.749 -0.456 3.380 1.031 -3.610 -0.304 C22 EM8 17 EM8 C4 C17 C 0 1 N N N -5.128 1.516 2.812 5.622 2.528 -1.005 C4 EM8 18 EM8 O6 O2 O 0 1 N N N -4.457 1.366 3.956 5.972 3.818 -1.119 O6 EM8 19 EM8 N13 N1 N 0 1 Y N N -0.789 -1.970 1.352 -0.162 -1.429 0.200 N13 EM8 20 EM8 C17 C18 C 0 1 Y N N 2.436 -3.665 -0.586 -4.085 -0.424 -0.630 C17 EM8 21 EM8 C18 C19 C 0 1 Y N N 2.555 -2.872 0.514 -3.534 -1.628 -0.955 C18 EM8 22 EM8 O23 O3 O 0 1 N N N -1.721 -0.886 3.994 2.048 -3.279 0.275 O23 EM8 23 EM8 N24 N2 N 0 1 N N N -0.243 0.758 3.660 0.973 -4.798 -0.939 N24 EM8 24 EM8 O25 O4 O 0 1 N N N 1.143 -4.771 -2.210 -3.889 1.751 0.318 O25 EM8 25 EM8 C26 C20 C 0 1 N N N -0.057 -5.453 -2.532 -5.260 1.933 -0.039 C26 EM8 26 EM8 F27 F1 F 0 1 N N N 0.236 -6.389 -3.522 -5.678 3.211 0.351 F27 EM8 27 EM8 F28 F2 F 0 1 N N N -0.988 -4.534 -3.001 -5.404 1.798 -1.424 F28 EM8 28 EM8 F29 F3 F 0 1 N N N -0.548 -6.114 -1.410 -6.042 0.970 0.607 F29 EM8 29 EM8 H1 H1 H 0 1 N N N -4.658 2.204 -1.122 5.677 0.236 1.460 H1 EM8 30 EM8 H2 H2 H 0 1 N N N -3.132 1.294 -0.856 5.398 -1.156 0.387 H2 EM8 31 EM8 H3 H3 H 0 1 N N N -4.519 0.501 -1.677 6.409 0.201 -0.162 H3 EM8 32 EM8 H4 H4 H 0 1 N N N -5.846 0.627 0.412 4.152 0.303 -1.184 H4 EM8 33 EM8 H5 H5 H 0 1 N N N -3.301 1.701 1.724 3.571 2.626 -0.422 H5 EM8 34 EM8 H6 H6 H 0 1 N N N -4.629 2.769 1.157 4.718 2.434 0.926 H6 EM8 35 EM8 H7 H7 H 0 1 N N N -5.945 -1.707 0.440 3.864 1.042 2.481 H7 EM8 36 EM8 H8 H8 H 0 1 N N N -4.906 -3.907 0.802 1.890 0.421 3.814 H8 EM8 37 EM8 H9 H9 H 0 1 N N N -2.479 -4.081 1.226 -0.001 -0.739 2.749 H9 EM8 38 EM8 H10 H10 H 0 1 N N N -2.154 0.180 0.942 2.062 -0.644 -0.996 H10 EM8 39 EM8 H11 H11 H 0 1 N N N -0.936 -3.672 -0.976 -1.417 1.080 0.823 H11 EM8 40 EM8 H12 H12 H 0 1 N N N 1.987 -1.086 2.856 -1.639 -3.950 -1.291 H12 EM8 41 EM8 H13 H13 H 0 1 N N N -5.071 1.232 4.669 6.706 4.023 -1.715 H13 EM8 42 EM8 H14 H14 H 0 1 N N N 3.323 -4.065 -1.054 -5.118 -0.225 -0.874 H14 EM8 43 EM8 H15 H15 H 0 1 N N N 3.530 -2.660 0.928 -4.130 -2.380 -1.449 H15 EM8 44 EM8 H16 H16 H 0 1 N N N -0.659 1.320 4.375 0.189 -5.030 -1.462 H16 EM8 45 EM8 H17 H17 H 0 1 N N N 0.549 1.098 3.154 1.714 -5.419 -0.873 H17 EM8 46 # 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 EM8 F27 C26 SING N N 1 EM8 F28 C26 SING N N 2 EM8 C26 O25 SING N N 3 EM8 C26 F29 SING N N 4 EM8 O25 C16 SING N N 5 EM8 C16 C17 DOUB Y N 6 EM8 C16 C15 SING Y N 7 EM8 C1 C2 SING N N 8 EM8 C17 C18 SING Y N 9 EM8 C15 C14 DOUB Y N 10 EM8 C2 C7 SING N N 11 EM8 C2 C3 SING N N 12 EM8 C18 C19 DOUB Y N 13 EM8 C14 C19 SING Y N 14 EM8 C14 N13 SING Y N 15 EM8 C8 C7 DOUB Y N 16 EM8 C8 C9 SING Y N 17 EM8 C7 C12 SING Y N 18 EM8 C9 C10 DOUB Y N 19 EM8 C12 C11 DOUB Y N 20 EM8 C10 C11 SING Y N 21 EM8 C19 C20 SING Y N 22 EM8 C11 N13 SING N N 23 EM8 N13 C21 SING Y N 24 EM8 C3 C4 SING N N 25 EM8 C20 C21 DOUB Y N 26 EM8 C21 C22 SING N N 27 EM8 C4 O5 DOUB N N 28 EM8 C4 O6 SING N N 29 EM8 C22 N24 SING N N 30 EM8 C22 O23 DOUB N N 31 EM8 C1 H1 SING N N 32 EM8 C1 H2 SING N N 33 EM8 C1 H3 SING N N 34 EM8 C2 H4 SING N N 35 EM8 C3 H5 SING N N 36 EM8 C3 H6 SING N N 37 EM8 C8 H7 SING N N 38 EM8 C9 H8 SING N N 39 EM8 C10 H9 SING N N 40 EM8 C12 H10 SING N N 41 EM8 C15 H11 SING N N 42 EM8 C20 H12 SING N N 43 EM8 O6 H13 SING N N 44 EM8 C17 H14 SING N N 45 EM8 C18 H15 SING N N 46 EM8 N24 H16 SING N N 47 EM8 N24 H17 SING N N 48 # 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 EM8 InChI InChI 1.03 "InChI=1S/C20H17F3N2O4/c1-11(7-18(26)27)12-3-2-4-14(8-12)25-16-10-15(29-20(21,22)23)6-5-13(16)9-17(25)19(24)28/h2-6,8-11H,7H2,1H3,(H2,24,28)(H,26,27)/t11-/m1/s1" EM8 InChIKey InChI 1.03 OSJXLDOVNXZNHD-LLVKDONJSA-N EM8 SMILES_CANONICAL CACTVS 3.385 "C[C@H](CC(O)=O)c1cccc(c1)n2c(cc3ccc(OC(F)(F)F)cc23)C(N)=O" EM8 SMILES CACTVS 3.385 "C[CH](CC(O)=O)c1cccc(c1)n2c(cc3ccc(OC(F)(F)F)cc23)C(N)=O" EM8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](CC(=O)O)c1cccc(c1)n2c3cc(ccc3cc2C(=O)N)OC(F)(F)F" EM8 SMILES "OpenEye OEToolkits" 2.0.6 "CC(CC(=O)O)c1cccc(c1)n2c3cc(ccc3cc2C(=O)N)OC(F)(F)F" # 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 EM8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R})-3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]butanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EM8 "Create component" 2018-03-29 EBI EM8 "Initial release" 2018-09-05 RCSB #