data_AYZ # _chem_comp.id AYZ _chem_comp.name "3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H15 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 2017-08-31 _chem_comp.pdbx_modified_date 2018-07-27 _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 392.329 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AYZ _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 5OWC _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 AYZ C1 C1 C 0 1 Y N N 2.415 -3.190 0.321 3.187 1.937 -0.728 C1 AYZ 1 AYZ C2 C2 C 0 1 Y N N 2.278 -3.976 -0.782 3.943 0.812 -0.575 C2 AYZ 2 AYZ C3 C3 C 0 1 Y N N 1.022 -4.166 -1.356 3.375 -0.363 -0.084 C3 AYZ 3 AYZ C8 C4 C 0 1 Y N N -0.149 -1.330 2.056 -0.342 2.312 0.023 C8 AYZ 4 AYZ C9 C5 C 0 1 Y N N 1.164 -1.675 1.987 0.803 2.892 -0.426 C9 AYZ 5 AYZ C10 C6 C 0 1 N N N -0.737 -0.446 3.078 -1.644 2.979 0.144 C10 AYZ 6 AYZ C13 C7 C 0 1 Y N N -2.231 -1.821 0.783 -1.014 0.078 0.856 C13 AYZ 7 AYZ C15 C8 C 0 1 N N N -0.172 -5.663 -2.807 5.519 -1.363 -0.309 C15 AYZ 8 AYZ C19 C9 C 0 1 Y N N -3.140 -2.865 0.585 -0.906 -0.379 2.163 C19 AYZ 9 AYZ C20 C10 C 0 1 Y N N -4.470 -2.567 0.292 -1.829 -1.282 2.655 C20 AYZ 10 AYZ C21 C11 C 0 1 Y N N -4.901 -1.247 0.184 -2.857 -1.731 1.848 C21 AYZ 11 AYZ C22 C12 C 0 1 Y N N -3.998 -0.201 0.377 -2.966 -1.279 0.546 C22 AYZ 12 AYZ C24 C13 C 0 1 N N N -4.427 1.243 0.268 -4.089 -1.771 -0.330 C24 AYZ 13 AYZ O28 O1 O 0 1 N N N -6.330 1.661 2.437 -6.270 -2.328 -1.731 O28 AYZ 14 AYZ C4 C14 C 0 1 Y N N -0.111 -3.539 -0.828 2.036 -0.406 0.256 C4 AYZ 15 AYZ C5 C15 C 0 1 Y N N 1.303 -2.548 0.880 1.827 1.916 -0.389 C5 AYZ 16 AYZ C6 C16 C 0 1 Y N N 0.024 -2.723 0.306 1.248 0.730 0.108 C6 AYZ 17 AYZ N7 N1 N 0 1 Y N N -0.862 -1.991 1.055 -0.081 0.993 0.354 N7 AYZ 18 AYZ N11 N2 N 0 1 N N N -0.140 0.729 3.357 -1.753 4.298 -0.112 N11 AYZ 19 AYZ O12 O2 O 0 1 N N N -1.770 -0.788 3.675 -2.626 2.341 0.475 O12 AYZ 20 AYZ O14 O3 O 0 1 N N N 0.989 -4.949 -2.469 4.143 -1.473 0.060 O14 AYZ 21 AYZ F16 F1 F 0 1 N N N -0.524 -6.363 -1.657 6.134 -0.377 0.470 F16 AYZ 22 AYZ F17 F2 F 0 1 N N N -1.159 -4.765 -3.229 6.159 -2.589 -0.098 F17 AYZ 23 AYZ F18 F3 F 0 1 N N N 0.139 -6.571 -3.820 5.613 -1.015 -1.661 F18 AYZ 24 AYZ C23 C17 C 0 1 Y N N -2.674 -0.500 0.650 -2.045 -0.379 0.046 C23 AYZ 25 AYZ C25 C18 C 0 1 N N N -4.158 2.050 1.554 -5.298 -0.846 -0.178 C25 AYZ 26 AYZ C26 C19 C 0 1 N N N -5.141 1.685 2.649 -6.421 -1.338 -1.054 C26 AYZ 27 AYZ O27 O4 O 0 1 N N N -4.720 1.384 3.881 -7.589 -0.678 -1.083 O27 AYZ 28 AYZ H1 H1 H 0 1 N N N 3.389 -3.060 0.769 3.636 2.843 -1.104 H1 AYZ 29 AYZ H2 H2 H 0 1 N N N 3.145 -4.454 -1.214 4.990 0.832 -0.838 H2 AYZ 30 AYZ H3 H3 H 0 1 N N N 1.951 -1.346 2.650 0.911 3.916 -0.753 H3 AYZ 31 AYZ H4 H4 H 0 1 N N N -2.815 -3.892 0.658 -0.103 -0.028 2.794 H4 AYZ 32 AYZ H5 H5 H 0 1 N N N -5.176 -3.371 0.147 -1.745 -1.638 3.672 H5 AYZ 33 AYZ H6 H6 H 0 1 N N N -5.934 -1.033 -0.049 -3.577 -2.437 2.235 H6 AYZ 34 AYZ H7 H7 H 0 1 N N N -3.876 1.711 -0.561 -3.763 -1.775 -1.371 H7 AYZ 35 AYZ H8 H8 H 0 1 N N N -5.506 1.273 0.054 -4.366 -2.782 -0.033 H8 AYZ 36 AYZ H9 H9 H 0 1 N N N -1.078 -3.681 -1.287 1.602 -1.320 0.635 H9 AYZ 37 AYZ H10 H10 H 0 1 N N N -0.529 1.335 4.051 -0.987 4.791 -0.446 H10 AYZ 38 AYZ H11 H11 H 0 1 N N N 0.692 0.995 2.870 -2.596 4.753 0.038 H11 AYZ 39 AYZ H12 H12 H 0 1 N N N -1.965 0.307 0.763 -2.131 -0.026 -0.971 H12 AYZ 40 AYZ H13 H13 H 0 1 N N N -3.137 1.837 1.904 -5.624 -0.842 0.862 H13 AYZ 41 AYZ H14 H14 H 0 1 N N N -4.253 3.123 1.330 -5.022 0.166 -0.476 H14 AYZ 42 AYZ H15 H15 H 0 1 N N N -5.468 1.186 4.432 -8.280 -1.032 -1.660 H15 AYZ 43 # 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 AYZ F18 C15 SING N N 1 AYZ F17 C15 SING N N 2 AYZ C15 O14 SING N N 3 AYZ C15 F16 SING N N 4 AYZ O14 C3 SING N N 5 AYZ C3 C4 DOUB Y N 6 AYZ C3 C2 SING Y N 7 AYZ C4 C6 SING Y N 8 AYZ C2 C1 DOUB Y N 9 AYZ C21 C20 DOUB Y N 10 AYZ C21 C22 SING Y N 11 AYZ C24 C22 SING N N 12 AYZ C24 C25 SING N N 13 AYZ C20 C19 SING Y N 14 AYZ C6 C5 DOUB Y N 15 AYZ C6 N7 SING Y N 16 AYZ C1 C5 SING Y N 17 AYZ C22 C23 DOUB Y N 18 AYZ C19 C13 DOUB Y N 19 AYZ C23 C13 SING Y N 20 AYZ C13 N7 SING N N 21 AYZ C5 C9 SING Y N 22 AYZ N7 C8 SING Y N 23 AYZ C25 C26 SING N N 24 AYZ C9 C8 DOUB Y N 25 AYZ C8 C10 SING N N 26 AYZ O28 C26 DOUB N N 27 AYZ C26 O27 SING N N 28 AYZ C10 N11 SING N N 29 AYZ C10 O12 DOUB N N 30 AYZ C1 H1 SING N N 31 AYZ C2 H2 SING N N 32 AYZ C9 H3 SING N N 33 AYZ C19 H4 SING N N 34 AYZ C20 H5 SING N N 35 AYZ C21 H6 SING N N 36 AYZ C24 H7 SING N N 37 AYZ C24 H8 SING N N 38 AYZ C4 H9 SING N N 39 AYZ N11 H10 SING N N 40 AYZ N11 H11 SING N N 41 AYZ C23 H12 SING N N 42 AYZ C25 H13 SING N N 43 AYZ C25 H14 SING N N 44 AYZ O27 H15 SING N N 45 # 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 AYZ InChI InChI 1.03 "InChI=1S/C19H15F3N2O4/c20-19(21,22)28-14-6-5-12-9-16(18(23)27)24(15(12)10-14)13-3-1-2-11(8-13)4-7-17(25)26/h1-3,5-6,8-10H,4,7H2,(H2,23,27)(H,25,26)" AYZ InChIKey InChI 1.03 YOCROJNDVYFOIL-UHFFFAOYSA-N AYZ SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1c3cccc(CCC(O)=O)c3" AYZ SMILES CACTVS 3.385 "NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1c3cccc(CCC(O)=O)c3" AYZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)n2c3cc(ccc3cc2C(=O)N)OC(F)(F)F)CCC(=O)O" AYZ SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)n2c3cc(ccc3cc2C(=O)N)OC(F)(F)F)CCC(=O)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 AYZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]propanoic 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 AYZ "Create component" 2017-08-31 EBI AYZ "Initial release" 2018-08-01 RCSB #