data_6FL # _chem_comp.id 6FL _chem_comp.name "5,5,5,5',5',5'-hexafluoro-L-leucine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H7 F6 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-13 _chem_comp.pdbx_modified_date 2023-11-03 _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 239.116 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6FL _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 3TWF _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 6FL C C C 0 1 N N N Y N Y 49.931 16.051 1.797 -3.111 -0.220 -0.243 C 6FL 1 6FL N N N 0 1 N N N Y Y N 51.658 16.108 0.045 -1.892 -0.094 1.855 N 6FL 2 6FL O O O 0 1 N N N Y N Y 49.801 16.402 2.975 -3.850 -1.003 0.307 O 6FL 3 6FL CA CA C 0 1 N N S Y N N 50.748 16.923 0.833 -1.818 0.185 0.415 CA 6FL 4 6FL CB CB C 0 1 N N N N N N 49.828 17.665 -0.130 -0.662 -0.608 -0.199 CB 6FL 5 6FL CG CG C 0 1 N N N N N N 49.066 18.725 0.640 0.656 -0.166 0.439 CG 6FL 6 6FL FAC FAC F 0 1 N N N N N N 46.987 17.651 0.695 1.890 -0.975 -1.445 FAC 6FL 7 6FL FAD FAD F 0 1 N N N N N N 46.998 19.785 0.801 2.994 -0.664 0.531 FAD 6FL 8 6FL FAE FAE F 0 1 N N N N N N 47.476 18.784 -1.104 1.518 -2.394 0.307 FAE 6FL 9 6FL FAF FAF F 0 1 N N N N N N 49.472 20.422 -0.829 -0.007 2.126 0.618 FAF 6FL 10 6FL FAG FAG F 0 1 N N N N N N 49.266 20.970 1.289 2.223 1.641 0.508 FAG 6FL 11 6FL FAH FAH F 0 1 N N N N N N 51.039 19.969 0.574 0.910 1.406 -1.347 FAH 6FL 12 6FL CD1 CD1 C 0 1 N N N N N N 47.587 18.740 0.231 1.789 -1.069 -0.052 CD1 6FL 13 6FL CD2 CD2 C 0 1 N N N N N N 49.729 20.078 0.418 0.952 1.283 0.046 CD2 6FL 14 6FL OXT OXT O 0 1 N Y N Y N Y 49.325 14.841 1.335 -3.441 0.283 -1.443 O2 6FL 15 6FL H H H 0 1 N N N Y Y N 52.179 16.694 -0.575 -2.606 0.467 2.296 HN 6FL 16 6FL H2 HN2 H 0 1 N Y N Y Y N 52.287 15.626 0.655 -2.048 -1.076 2.026 HNA 6FL 17 6FL HA HA H 0 1 N N N Y N N 51.317 17.640 1.443 -1.649 1.251 0.260 HA 6FL 18 6FL HB HB H 0 1 N N N N N N 50.426 18.140 -0.922 -0.815 -1.672 -0.017 HB 6FL 19 6FL HBA HBA H 0 1 N N N N N N 49.120 16.957 -0.586 -0.626 -0.425 -1.273 HBA 6FL 20 6FL HG HG H 0 1 N N N N N N 49.096 18.493 1.715 0.577 -0.239 1.524 HG 6FL 21 6FL HXT HXT H 0 1 N Y N Y N Y 48.860 14.425 2.052 -4.278 -0.010 -1.827 H7 6FL 22 # 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 6FL C O DOUB N N 1 6FL C CA SING N N 2 6FL C OXT SING N N 3 6FL N CA SING N N 4 6FL N H SING N N 5 6FL N H2 SING N N 6 6FL CA CB SING N N 7 6FL CA HA SING N N 8 6FL CB CG SING N N 9 6FL CB HB SING N N 10 6FL CB HBA SING N N 11 6FL CG CD1 SING N N 12 6FL CG CD2 SING N N 13 6FL CG HG SING N N 14 6FL FAC CD1 SING N N 15 6FL FAD CD1 SING N N 16 6FL FAE CD1 SING N N 17 6FL FAF CD2 SING N N 18 6FL FAG CD2 SING N N 19 6FL FAH CD2 SING N N 20 6FL OXT HXT SING N N 21 # 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 6FL SMILES ACDLabs 12.01 "FC(F)(F)C(CC(N)C(=O)O)C(F)(F)F" 6FL InChI InChI 1.03 "InChI=1S/C6H7F6NO2/c7-5(8,9)3(6(10,11)12)1-2(13)4(14)15/h2-3H,1,13H2,(H,14,15)/t2-/m0/s1" 6FL InChIKey InChI 1.03 MNZLMQYCEWHPPS-REOHCLBHSA-N 6FL SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CC(C(F)(F)F)C(F)(F)F)C(O)=O" 6FL SMILES CACTVS 3.370 "N[CH](CC(C(F)(F)F)C(F)(F)F)C(O)=O" 6FL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C([C@@H](C(=O)O)N)C(C(F)(F)F)C(F)(F)F" 6FL SMILES "OpenEye OEToolkits" 1.7.2 "C(C(C(=O)O)N)C(C(F)(F)F)C(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 6FL "SYSTEMATIC NAME" ACDLabs 12.01 "5,5,5,5',5',5'-hexafluoro-L-leucine" 6FL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-2-azanyl-5,5,5-tris(fluoranyl)-4-(trifluoromethyl)pentanoic 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 6FL "Create component" 2011-10-13 RCSB 6FL "Modify backbone" 2023-11-03 PDBE #