data_CF3 # _chem_comp.id CF3 _chem_comp.name 9,9,9-TRIFLUORO-8-OXO-N-PHENYLNONANAMIDE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H18 F3 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-04-21 _chem_comp.pdbx_modified_date 2011-06-04 _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 301.304 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CF3 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 CF3 C4 C4 C 0 1 Y N N -4.827 31.915 14.717 -5.893 -0.956 -0.528 C4 CF3 1 CF3 C2 C2 C 0 1 Y N N -5.293 30.628 14.410 -7.094 -1.634 -0.456 C2 CF3 2 CF3 C1 C1 C 0 1 Y N N -4.449 29.515 14.517 -8.212 -1.010 0.065 C1 CF3 3 CF3 C3 C3 C 0 1 Y N N -3.132 29.684 14.936 -8.132 0.295 0.516 C3 CF3 4 CF3 C5 C5 C 0 1 Y N N -2.672 30.966 15.249 -6.932 0.977 0.452 C5 CF3 5 CF3 C14 C14 C 0 1 Y N N -3.503 32.103 15.158 -5.809 0.354 -0.076 C14 CF3 6 CF3 N1 N1 N 0 1 N N N -2.981 33.337 15.466 -4.593 1.044 -0.148 N1 CF3 7 CF3 C12 C12 C 0 1 N N N -3.469 34.348 16.235 -3.431 0.379 0.007 C12 CF3 8 CF3 O1 O1 O 0 1 N N N -4.548 34.322 16.831 -3.440 -0.796 0.307 O1 CF3 9 CF3 C10 C10 C 0 1 N N N -2.538 35.603 16.333 -2.121 1.096 -0.192 C10 CF3 10 CF3 C8 C8 C 0 1 N N N -2.824 36.536 17.543 -0.965 0.121 0.042 C8 CF3 11 CF3 C6 C6 C 0 1 N N N -1.672 37.516 17.886 0.365 0.849 -0.160 C6 CF3 12 CF3 C7 C7 C 0 1 N N N -2.103 38.380 19.091 1.521 -0.126 0.074 C7 CF3 13 CF3 C9 C9 C 0 1 N N N -1.146 39.536 19.460 2.851 0.602 -0.128 C9 CF3 14 CF3 C11 C11 C 0 1 N N N -1.870 40.429 20.476 4.007 -0.373 0.106 C11 CF3 15 CF3 C13 C13 C 0 1 N N N -1.016 41.366 21.368 5.317 0.344 -0.093 C13 CF3 16 CF3 O2 O2 O 0 1 N N N 0.220 41.450 21.285 5.326 1.514 -0.392 O2 CF3 17 CF3 C15 C15 C 0 1 N N N -1.760 42.134 22.476 6.617 -0.399 0.080 C15 CF3 18 CF3 F3 F3 F 0 1 N N N -3.024 42.509 22.288 7.339 -0.361 -1.117 F3 CF3 19 CF3 F1 F1 F 0 1 N N N -1.701 41.261 23.457 6.351 -1.729 0.423 F1 CF3 20 CF3 F2 F2 F 0 1 N N N -1.070 43.150 22.862 7.367 0.204 1.096 F2 CF3 21 CF3 H4 H4 H 0 1 N N N -5.486 32.765 14.615 -5.020 -1.445 -0.936 H4 CF3 22 CF3 H2 H2 H 0 1 N N N -6.315 30.494 14.087 -7.160 -2.653 -0.808 H2 CF3 23 CF3 H1 H1 H 0 1 N N N -4.819 28.529 14.275 -9.150 -1.542 0.121 H1 CF3 24 CF3 H3 H3 H 0 1 N N N -2.472 28.833 15.018 -9.007 0.780 0.922 H3 CF3 25 CF3 H5 H5 H 0 1 N N N -1.649 31.090 15.571 -6.870 1.996 0.804 H5 CF3 26 CF3 HN1 HN1 H 0 1 N N N -2.089 33.524 15.054 -4.587 2.000 -0.309 HN1 CF3 27 CF3 H101 1H10 H 0 0 N N N -2.723 36.200 15.428 -2.048 1.923 0.514 H101 CF3 28 CF3 H102 2H10 H 0 0 N N N -1.502 35.245 16.424 -2.069 1.483 -1.210 H102 CF3 29 CF3 H81 1H8 H 0 1 N N N -2.956 35.885 18.420 -1.038 -0.705 -0.664 H81 CF3 30 CF3 H82 2H8 H 0 1 N N N -3.715 37.135 17.303 -1.017 -0.265 1.060 H82 CF3 31 CF3 H61 1H6 H 0 1 N N N -1.456 38.160 17.020 0.438 1.676 0.547 H61 CF3 32 CF3 H62 2H6 H 0 1 N N N -0.765 36.949 18.141 0.417 1.236 -1.178 H62 CF3 33 CF3 H71 1H7 H 0 1 N N N -2.116 37.706 19.960 1.448 -0.953 -0.632 H71 CF3 34 CF3 H72 2H7 H 0 1 N N N -3.079 38.824 18.847 1.469 -0.512 1.092 H72 CF3 35 CF3 H91 1H9 H 0 1 N N N -0.874 40.113 18.564 2.924 1.429 0.579 H91 CF3 36 CF3 H92 2H9 H 0 1 N N N -0.221 39.136 19.900 2.903 0.989 -1.146 H92 CF3 37 CF3 H111 1H11 H 0 0 N N N -2.338 39.725 21.180 3.934 -1.200 -0.600 H111 CF3 38 CF3 H112 2H11 H 0 0 N N N -2.549 41.075 19.900 3.955 -0.759 1.124 H112 CF3 39 # 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 CF3 C4 C2 SING Y N 1 CF3 C4 C14 DOUB Y N 2 CF3 C4 H4 SING N N 3 CF3 C2 C1 DOUB Y N 4 CF3 C2 H2 SING N N 5 CF3 C1 C3 SING Y N 6 CF3 C1 H1 SING N N 7 CF3 C3 C5 DOUB Y N 8 CF3 C3 H3 SING N N 9 CF3 C5 C14 SING Y N 10 CF3 C5 H5 SING N N 11 CF3 C14 N1 SING N N 12 CF3 N1 C12 SING N N 13 CF3 N1 HN1 SING N N 14 CF3 C12 O1 DOUB N N 15 CF3 C12 C10 SING N N 16 CF3 C10 C8 SING N N 17 CF3 C10 H101 SING N N 18 CF3 C10 H102 SING N N 19 CF3 C8 C6 SING N N 20 CF3 C8 H81 SING N N 21 CF3 C8 H82 SING N N 22 CF3 C6 C7 SING N N 23 CF3 C6 H61 SING N N 24 CF3 C6 H62 SING N N 25 CF3 C7 C9 SING N N 26 CF3 C7 H71 SING N N 27 CF3 C7 H72 SING N N 28 CF3 C9 C11 SING N N 29 CF3 C9 H91 SING N N 30 CF3 C9 H92 SING N N 31 CF3 C11 C13 SING N N 32 CF3 C11 H111 SING N N 33 CF3 C11 H112 SING N N 34 CF3 C13 O2 DOUB N N 35 CF3 C13 C15 SING N N 36 CF3 C15 F3 SING N N 37 CF3 C15 F1 SING N N 38 CF3 C15 F2 SING N N 39 # 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 CF3 SMILES ACDLabs 10.04 "O=C(Nc1ccccc1)CCCCCCC(=O)C(F)(F)F" CF3 SMILES_CANONICAL CACTVS 3.341 "FC(F)(F)C(=O)CCCCCCC(=O)Nc1ccccc1" CF3 SMILES CACTVS 3.341 "FC(F)(F)C(=O)CCCCCCC(=O)Nc1ccccc1" CF3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)NC(=O)CCCCCCC(=O)C(F)(F)F" CF3 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)NC(=O)CCCCCCC(=O)C(F)(F)F" CF3 InChI InChI 1.03 "InChI=1S/C15H18F3NO2/c16-15(17,18)13(20)10-6-1-2-7-11-14(21)19-12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2,(H,19,21)" CF3 InChIKey InChI 1.03 KRCXZGYVOZSCSF-UHFFFAOYSA-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 CF3 "SYSTEMATIC NAME" ACDLabs 10.04 9,9,9-trifluoro-8-oxo-N-phenylnonanamide CF3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 9,9,9-trifluoro-8-oxo-N-phenyl-nonanamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CF3 "Create component" 2006-04-21 RCSB CF3 "Modify descriptor" 2011-06-04 RCSB #