data_0Z0 # _chem_comp.id 0Z0 _chem_comp.name "N-(trifluoroacetyl)-L-phenylalanyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H19 F6 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms TFAP _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-30 _chem_comp.pdbx_modified_date 2021-03-01 _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 475.384 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0Z0 _chem_comp.pdbx_model_coordinates_details "not provided" _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 1ELD _chem_comp.pdbx_subcomponent_list "TFA PHE ALA ANI" _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 0Z0 C1 C1 C 0 1 N N N 40.566 23.989 37.155 -4.607 -1.103 0.374 C1 TFA 1 0Z0 C2 C2 C 0 1 N N N 41.079 25.044 38.194 -5.963 -1.758 0.319 C2 TFA 2 0Z0 O O1 O 0 1 N N N 39.862 24.265 36.184 -3.932 -1.189 1.378 O TFA 3 0Z0 F1 F1 F 0 1 N N N 40.168 26.013 38.455 -6.221 -2.400 1.534 F1 TFA 4 0Z0 F2 F2 F 0 1 N N N 42.188 25.712 37.814 -6.942 -0.785 0.088 F2 TFA 5 0Z0 F3 F3 F 0 1 N N N 41.347 24.493 39.384 -5.986 -2.697 -0.719 F3 TFA 6 0Z0 N N1 N 0 1 N N N 40.970 23.142 37.563 -4.141 -0.426 -0.695 N PHE 7 0Z0 CA C3 C 0 1 N N S 40.609 21.770 37.292 -2.823 0.211 -0.641 CA PHE 8 0Z0 C C4 C 0 1 N N N 39.094 21.472 37.376 -1.770 -0.836 -0.386 C PHE 9 0Z0 O1 O3 O 0 1 N N N 38.475 21.632 38.442 -2.082 -1.907 0.091 O PHE 10 0Z0 CB C5 C 0 1 N N N 41.511 21.128 38.294 -2.800 1.242 0.489 CB PHE 11 0Z0 CG C6 C 0 1 Y N N 41.275 19.722 38.763 -3.767 2.354 0.174 CG PHE 12 0Z0 CD1 C7 C 0 1 Y N N 40.701 18.719 37.948 -5.082 2.266 0.592 CD1 PHE 13 0Z0 CD2 C8 C 0 1 Y N N 41.713 19.417 40.048 -3.339 3.464 -0.529 CD2 PHE 14 0Z0 CE1 C9 C 0 1 Y N N 40.566 17.402 38.432 -5.969 3.286 0.303 CE1 PHE 15 0Z0 CE2 C10 C 0 1 Y N N 41.582 18.107 40.510 -4.226 4.484 -0.819 CE2 PHE 16 0Z0 CZ C11 C 0 1 Y N N 41.015 17.103 39.721 -5.541 4.394 -0.405 CZ PHE 17 0Z0 N1 N2 N 0 1 N N N 38.518 21.040 36.234 -0.481 -0.583 -0.689 N ALA 18 0Z0 CA1 C12 C 0 1 N N S 37.074 20.783 36.113 0.543 -1.601 -0.441 CA ALA 19 0Z0 C3 C13 C 0 1 N N N 36.567 19.541 36.841 1.883 -0.934 -0.264 C ALA 20 0Z0 O2 O5 O 0 1 N N N 36.406 18.449 36.281 1.973 0.273 -0.337 O ALA 21 0Z0 CB1 C14 C 0 1 N N N 36.684 20.688 34.627 0.606 -2.562 -1.630 CB ALA 22 0Z0 N2 N3 N 0 1 N N N 36.359 19.801 38.143 2.980 -1.678 -0.024 N ANI 23 0Z0 C11 C15 C 0 1 Y N N 35.948 18.816 38.957 4.238 -1.069 0.045 C1 ANI 24 0Z0 C21 C16 C 0 1 Y N N 35.328 19.123 40.168 4.365 0.205 0.583 C2 ANI 25 0Z0 C31 C17 C 0 1 Y N N 34.997 18.119 41.061 5.608 0.804 0.649 C3 ANI 26 0Z0 C4 C18 C 0 1 Y N N 35.273 16.771 40.761 6.725 0.137 0.179 C4 ANI 27 0Z0 C5 C19 C 0 1 Y N N 35.883 16.473 39.535 6.601 -1.131 -0.358 C5 ANI 28 0Z0 C6 C20 C 0 1 Y N N 36.222 17.482 38.643 5.362 -1.738 -0.421 C6 ANI 29 0Z0 C7 C21 C 0 1 N N N 34.985 15.630 41.821 8.079 0.793 0.252 C7 ANI 30 0Z0 F11 F4 F 0 1 N N N 34.842 14.328 41.405 8.688 0.472 1.470 F1 ANI 31 0Z0 F21 F5 F 0 1 N N N 33.939 15.847 42.648 8.876 0.336 -0.802 F2 ANI 32 0Z0 F31 F6 F 0 1 N N N 36.081 15.646 42.602 7.930 2.181 0.157 F3 ANI 33 0Z0 H H2 H 0 1 N N N 41.703 23.281 38.229 -4.679 -0.360 -1.499 H PHE 34 0Z0 HA H4 H 0 1 N N N 40.750 21.402 36.265 -2.620 0.707 -1.590 HA PHE 35 0Z0 HB2 H5 H 0 1 N N N 42.512 21.126 37.837 -3.090 0.763 1.424 HB2 PHE 36 0Z0 HB3 H6 H 0 1 N N N 41.337 21.724 39.202 -1.795 1.652 0.587 HB3 PHE 37 0Z0 HD1 H7 H 0 1 N N N 40.365 18.963 36.951 -5.416 1.401 1.145 HD1 PHE 38 0Z0 HD2 H8 H 0 1 N N N 42.147 20.181 40.677 -2.310 3.535 -0.852 HD2 PHE 39 0Z0 HE1 H9 H 0 1 N N N 40.122 16.635 37.815 -6.996 3.217 0.629 HE1 PHE 40 0Z0 HE2 H10 H 0 1 N N N 41.928 17.863 41.503 -3.890 5.352 -1.368 HE2 PHE 41 0Z0 HZ H11 H 0 1 N N N 40.924 16.098 40.106 -6.234 5.191 -0.631 HZ PHE 42 0Z0 H1 H13 H 0 1 N N N 39.099 20.888 35.434 -0.231 0.273 -1.070 H ALA 43 0Z0 HA1 H15 H 0 1 N N N 36.591 21.638 36.609 0.292 -2.157 0.462 HA ALA 44 0Z0 HB1 H16 H 0 1 N N N 35.588 20.665 34.536 1.367 -3.319 -1.446 HB1 ALA 45 0Z0 HB21 H17 H 0 0 N N N 37.079 21.562 34.088 -0.363 -3.045 -1.759 HB2 ALA 46 0Z0 HB31 H18 H 0 0 N N N 37.107 19.769 34.195 0.857 -2.006 -2.534 HB3 ALA 47 0Z0 HN1 H20 H 0 1 N N N 36.509 20.722 38.503 2.898 -2.637 0.102 HN1 ANI 48 0Z0 H2 H22 H 0 1 N N N 35.105 20.151 40.411 3.494 0.727 0.950 H2 ANI 49 0Z0 H3 H23 H 0 1 N N N 34.522 18.372 41.998 5.708 1.794 1.068 H3 ANI 50 0Z0 H5 H24 H 0 1 N N N 36.092 15.445 39.280 7.475 -1.650 -0.725 H5 ANI 51 0Z0 H6 H25 H 0 1 N N N 36.698 17.235 37.705 5.266 -2.731 -0.836 H6 ANI 52 # # 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 0Z0 C1 C2 SING N N 1 0Z0 C1 O DOUB N N 2 0Z0 C2 F1 SING N N 3 0Z0 C2 F2 SING N N 4 0Z0 C2 F3 SING N N 5 0Z0 N CA SING N N 6 0Z0 N H SING N N 7 0Z0 CA C SING N N 8 0Z0 CA CB SING N N 9 0Z0 CA HA SING N N 10 0Z0 C O1 DOUB N N 11 0Z0 CB CG SING N N 12 0Z0 CB HB2 SING N N 13 0Z0 CB HB3 SING N N 14 0Z0 CG CD1 DOUB Y N 15 0Z0 CG CD2 SING Y N 16 0Z0 CD1 CE1 SING Y N 17 0Z0 CD1 HD1 SING N N 18 0Z0 CD2 CE2 DOUB Y N 19 0Z0 CD2 HD2 SING N N 20 0Z0 CE1 CZ DOUB Y N 21 0Z0 CE1 HE1 SING N N 22 0Z0 CE2 CZ SING Y N 23 0Z0 CE2 HE2 SING N N 24 0Z0 CZ HZ SING N N 25 0Z0 N1 CA1 SING N N 26 0Z0 N1 H1 SING N N 27 0Z0 CA1 C3 SING N N 28 0Z0 CA1 CB1 SING N N 29 0Z0 CA1 HA1 SING N N 30 0Z0 C3 O2 DOUB N N 31 0Z0 CB1 HB1 SING N N 32 0Z0 CB1 HB21 SING N N 33 0Z0 CB1 HB31 SING N N 34 0Z0 N2 C11 SING N N 35 0Z0 N2 HN1 SING N N 36 0Z0 C11 C21 DOUB Y N 37 0Z0 C11 C6 SING Y N 38 0Z0 C21 C31 SING Y N 39 0Z0 C21 H2 SING N N 40 0Z0 C31 C4 DOUB Y N 41 0Z0 C31 H3 SING N N 42 0Z0 C4 C5 SING Y N 43 0Z0 C4 C7 SING N N 44 0Z0 C5 C6 DOUB Y N 45 0Z0 C5 H5 SING N N 46 0Z0 C6 H6 SING N N 47 0Z0 C7 F11 SING N N 48 0Z0 C7 F21 SING N N 49 0Z0 C7 F31 SING N N 50 0Z0 C1 N SING N N 51 0Z0 C N1 SING N N 52 0Z0 C3 N2 SING N N 53 # # 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 0Z0 SMILES ACDLabs 10.04 "O=C(Nc1ccc(cc1)C(F)(F)F)C(NC(=O)C(NC(=O)C(F)(F)F)Cc2ccccc2)C" 0Z0 SMILES_CANONICAL CACTVS 3.341 "C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F)C(=O)Nc2ccc(cc2)C(F)(F)F" 0Z0 SMILES CACTVS 3.341 "C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)C(F)(F)F)C(=O)Nc2ccc(cc2)C(F)(F)F" 0Z0 InChI InChI 1.03 "InChI=1S/C21H19F6N3O3/c1-12(17(31)29-15-9-7-14(8-10-15)20(22,23)24)28-18(32)16(30-19(33)21(25,26)27)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H,28,32)(H,29,31)(H,30,33)/t12-,16-/m0/s1" 0Z0 InChIKey InChI 1.03 YVHDCJDFGBMJNF-LRDDRELGSA-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 0Z0 "SYSTEMATIC NAME" ACDLabs 10.04 "N-(trifluoroacetyl)-L-phenylalanyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide" 0Z0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-N-[(2S)-1-oxo-1-[[4-(trifluoromethyl)phenyl]amino]propan-2-yl]-3-phenyl-2-(2,2,2-trifluoroethanoylamino)propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0Z0 "Create component" 2008-07-30 RCSB 0Z0 "Modify aromatic_flag" 2011-06-04 RCSB 0Z0 "Modify descriptor" 2011-06-04 RCSB 0Z0 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 0Z0 _pdbx_chem_comp_synonyms.name TFAP _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##