data_AYN # _chem_comp.id AYN _chem_comp.name "1-[3-(trifluoromethyl)phenyl]indole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H11 F3 N2 O" _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 304.267 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AYN _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 5OW8 _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 AYN C1 C1 C 0 1 Y N N 2.455 -3.531 -0.352 4.735 1.810 0.702 C1 AYN 1 AYN C2 C2 C 0 1 Y N N 2.493 -2.686 0.728 4.598 0.452 0.730 C2 AYN 2 AYN C3 C3 C 0 1 Y N N 1.296 -2.159 1.246 3.369 -0.131 0.394 C3 AYN 3 AYN C8 C4 C 0 1 Y N N -0.345 -1.105 2.361 1.612 -1.448 -0.062 C8 AYN 4 AYN C9 C5 C 0 1 Y N N 1.002 -1.281 2.316 2.915 -1.470 0.327 C9 AYN 5 AYN C10 C6 C 0 1 N N N -1.014 -0.252 3.363 0.760 -2.630 -0.255 C10 AYN 6 AYN C13 C7 C 0 1 Y N N -2.300 -1.966 1.021 -0.057 0.284 -0.646 C13 AYN 7 AYN C14 C8 C 0 1 Y N N -2.963 -0.806 0.621 -1.142 0.119 0.204 C14 AYN 8 AYN C15 C9 C 0 1 Y N N -4.302 -0.848 0.258 -2.399 0.529 -0.196 C15 AYN 9 AYN C16 C10 C 0 1 Y N N -4.996 -2.058 0.281 -2.577 1.103 -1.441 C16 AYN 10 AYN C19 C11 C 0 1 N N N -4.992 0.428 -0.147 -3.578 0.349 0.725 C19 AYN 11 AYN C4 C12 C 0 1 Y N N 0.060 -2.517 0.656 2.284 0.691 0.030 C4 AYN 12 AYN C5 C13 C 0 1 Y N N 0.050 -3.390 -0.446 2.449 2.072 0.009 C5 AYN 13 AYN C6 C14 C 0 1 Y N N 1.241 -3.894 -0.941 3.665 2.622 0.348 C6 AYN 14 AYN N7 N1 N 0 1 Y N N -0.937 -1.870 1.357 1.217 -0.135 -0.246 N7 AYN 15 AYN O11 O1 O 0 1 N N N -2.057 -0.617 3.874 -0.419 -2.492 -0.521 O11 AYN 16 AYN N12 N2 N 0 1 N N N -0.465 0.917 3.751 1.285 -3.865 -0.138 N12 AYN 17 AYN C17 C15 C 0 1 Y N N -4.339 -3.225 0.659 -1.498 1.269 -2.290 C17 AYN 18 AYN C18 C16 C 0 1 Y N N -2.996 -3.183 1.022 -0.238 0.862 -1.896 C18 AYN 19 AYN F20 F1 F 0 1 N N N -5.914 0.192 -1.171 -3.354 1.056 1.912 F20 AYN 20 AYN F21 F2 F 0 1 N N N -5.657 0.909 0.977 -4.734 0.836 0.104 F21 AYN 21 AYN F22 F3 F 0 1 N N N -4.068 1.386 -0.586 -3.741 -1.010 1.015 F22 AYN 22 AYN H1 H1 H 0 1 N N N 3.378 -3.922 -0.753 5.683 2.257 0.961 H1 AYN 23 AYN H2 H2 H 0 1 N N N 3.439 -2.426 1.179 5.434 -0.171 1.010 H2 AYN 24 AYN H3 H3 H 0 1 N N N 1.723 -0.829 2.981 3.499 -2.352 0.545 H3 AYN 25 AYN H4 H4 H 0 1 N N N -2.430 0.133 0.593 -1.004 -0.330 1.176 H4 AYN 26 AYN H5 H5 H 0 1 N N N -6.040 -2.089 0.006 -3.561 1.422 -1.752 H5 AYN 27 AYN H6 H6 H 0 1 N N N -0.887 -3.668 -0.907 1.624 2.712 -0.269 H6 AYN 28 AYN H7 H7 H 0 1 N N N 1.232 -4.569 -1.784 3.790 3.695 0.331 H7 AYN 29 AYN H8 H8 H 0 1 N N N -0.914 1.473 4.451 2.206 -3.977 0.145 H8 AYN 30 AYN H9 H9 H 0 1 N N N 0.391 1.228 3.339 0.741 -4.644 -0.337 H9 AYN 31 AYN H10 H10 H 0 1 N N N -4.872 -4.164 0.671 -1.640 1.718 -3.262 H10 AYN 32 AYN H11 H11 H 0 1 N N N -2.487 -4.093 1.306 0.603 0.988 -2.561 H11 AYN 33 # 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 AYN F20 C19 SING N N 1 AYN C6 C5 DOUB Y N 2 AYN C6 C1 SING Y N 3 AYN F22 C19 SING N N 4 AYN C5 C4 SING Y N 5 AYN C1 C2 DOUB Y N 6 AYN C19 C15 SING N N 7 AYN C19 F21 SING N N 8 AYN C15 C16 DOUB Y N 9 AYN C15 C14 SING Y N 10 AYN C16 C17 SING Y N 11 AYN C14 C13 DOUB Y N 12 AYN C4 C3 DOUB Y N 13 AYN C4 N7 SING Y N 14 AYN C17 C18 DOUB Y N 15 AYN C2 C3 SING Y N 16 AYN C13 C18 SING Y N 17 AYN C13 N7 SING N N 18 AYN C3 C9 SING Y N 19 AYN N7 C8 SING Y N 20 AYN C9 C8 DOUB Y N 21 AYN C8 C10 SING N N 22 AYN C10 N12 SING N N 23 AYN C10 O11 DOUB N N 24 AYN C1 H1 SING N N 25 AYN C2 H2 SING N N 26 AYN C9 H3 SING N N 27 AYN C14 H4 SING N N 28 AYN C16 H5 SING N N 29 AYN C5 H6 SING N N 30 AYN C6 H7 SING N N 31 AYN N12 H8 SING N N 32 AYN N12 H9 SING N N 33 AYN C17 H10 SING N N 34 AYN C18 H11 SING N N 35 # 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 AYN InChI InChI 1.03 "InChI=1S/C16H11F3N2O/c17-16(18,19)11-5-3-6-12(9-11)21-13-7-2-1-4-10(13)8-14(21)15(20)22/h1-9H,(H2,20,22)" AYN InChIKey InChI 1.03 IRJUBZXSBPCNAU-UHFFFAOYSA-N AYN SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1cc2ccccc2n1c3cccc(c3)C(F)(F)F" AYN SMILES CACTVS 3.385 "NC(=O)c1cc2ccccc2n1c3cccc(c3)C(F)(F)F" AYN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cc(n2c3cccc(c3)C(F)(F)F)C(=O)N" AYN SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cc(n2c3cccc(c3)C(F)(F)F)C(=O)N" # 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 AYN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[3-(trifluoromethyl)phenyl]indole-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AYN "Create component" 2017-08-31 EBI AYN "Initial release" 2018-08-01 RCSB #