data_DFI # _chem_comp.id DFI _chem_comp.name 2,2-DIFLUOROSTATINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 H15 F2 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 211.206 _chem_comp.one_letter_code X _chem_comp.three_letter_code DFI _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 1APW _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 DFI N N N 0 1 N N N Y Y N 22.056 9.917 21.078 0.003 1.560 1.013 N DFI 1 DFI CA CA C 0 1 N N S Y N N 23.474 10.243 21.096 0.183 0.102 0.982 CA DFI 2 DFI CB CB C 0 1 N N N N N N 24.108 9.749 19.765 -0.576 -0.529 2.150 CB DFI 3 DFI CG CG C 0 1 N N N N N N 23.856 8.298 19.403 -0.033 0.023 3.470 CG DFI 4 DFI CD1 CD1 C 0 1 N N N N N N 24.420 8.008 17.999 -0.792 -0.609 4.638 CD1 DFI 5 DFI CD2 CD2 C 0 1 N N N N N N 24.487 7.321 20.413 1.455 -0.310 3.589 CD2 DFI 6 DFI CH CH C 0 1 N N R Y N N 23.737 11.743 21.265 -0.359 -0.450 -0.336 CH DFI 7 DFI OH OH O 0 1 N N N N N N 22.888 12.504 20.357 -1.750 -0.138 -0.447 OH DFI 8 DFI CM CM C 0 1 N N N Y N N 23.488 12.371 22.661 0.399 0.182 -1.505 CM DFI 9 DFI F1 F1 F 0 1 N N N N N N 22.315 11.982 23.156 0.228 1.570 -1.475 F1 DFI 10 DFI F2 F2 F 0 1 N N N N N N 23.383 13.715 22.659 1.760 -0.123 -1.396 F2 DFI 11 DFI C C C 0 1 N N N Y N Y 24.591 11.954 23.687 -0.135 -0.362 -2.804 C DFI 12 DFI O O O 0 1 N N N Y N Y 24.568 10.851 24.272 -1.051 0.195 -3.362 O DFI 13 DFI OXT OXT O 0 1 N Y N Y N Y 25.525 12.865 23.856 0.405 -1.466 -3.343 OXT DFI 14 DFI H 1HN H 0 1 N N N Y Y N 21.640 10.241 21.951 0.277 1.866 1.935 H DFI 15 DFI H2 2HN H 0 1 N Y N Y Y N 21.883 8.926 20.905 -0.987 1.732 0.932 H2 DFI 16 DFI HA HA H 0 1 N N N Y N N 23.932 9.735 21.976 1.243 -0.135 1.067 HA DFI 17 DFI HB2 1HB H 0 1 N N N N N N 23.786 10.408 18.925 -0.443 -1.611 2.127 HB2 DFI 18 DFI HB3 2HB H 0 1 N N N N N N 25.204 9.951 19.771 -1.636 -0.291 2.066 HB3 DFI 19 DFI HG HG H 0 1 N N N N N N 22.752 8.140 19.422 -0.166 1.104 3.493 HG DFI 20 DFI HD11 1HD1 H 0 0 N N N N N N 24.234 6.941 17.732 -0.405 -0.215 5.578 HD11 DFI 21 DFI HD12 2HD1 H 0 0 N N N N N N 24.016 8.708 17.231 -1.852 -0.371 4.554 HD12 DFI 22 DFI HD13 3HD1 H 0 0 N N N N N N 25.497 8.280 17.914 -0.659 -1.690 4.615 HD13 DFI 23 DFI HD21 1HD2 H 0 0 N N N N N N 24.301 6.254 20.146 1.588 -1.392 3.566 HD21 DFI 24 DFI HD22 2HD2 H 0 0 N N N N N N 25.577 7.520 20.537 1.996 0.139 2.756 HD22 DFI 25 DFI HD23 3HD2 H 0 0 N N N N N N 24.145 7.540 21.451 1.841 0.083 4.529 HD23 DFI 26 DFI HC HC H 0 1 N N N Y N N 24.832 11.805 21.065 -0.227 -1.531 -0.359 HC DFI 27 DFI HH HH H 0 1 N N N N N N 23.051 13.434 20.461 -1.823 0.825 -0.423 HH DFI 28 DFI HXT HXT H 0 1 N Y N Y N Y 26.195 12.611 24.479 0.062 -1.815 -4.177 HXT DFI 29 # 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 DFI N CA SING N N 1 DFI N H SING N N 2 DFI N H2 SING N N 3 DFI CA CB SING N N 4 DFI CA CH SING N N 5 DFI CA HA SING N N 6 DFI CB CG SING N N 7 DFI CB HB2 SING N N 8 DFI CB HB3 SING N N 9 DFI CG CD1 SING N N 10 DFI CG CD2 SING N N 11 DFI CG HG SING N N 12 DFI CD1 HD11 SING N N 13 DFI CD1 HD12 SING N N 14 DFI CD1 HD13 SING N N 15 DFI CD2 HD21 SING N N 16 DFI CD2 HD22 SING N N 17 DFI CD2 HD23 SING N N 18 DFI CH OH SING N N 19 DFI CH CM SING N N 20 DFI CH HC SING N N 21 DFI OH HH SING N N 22 DFI CM F1 SING N N 23 DFI CM F2 SING N N 24 DFI CM C SING N N 25 DFI C O DOUB N N 26 DFI C OXT SING N N 27 DFI OXT HXT SING N N 28 # 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 DFI SMILES ACDLabs 10.04 "FC(F)(C(=O)O)C(O)C(N)CC(C)C" DFI SMILES_CANONICAL CACTVS 3.341 "CC(C)C[C@H](N)[C@@H](O)C(F)(F)C(O)=O" DFI SMILES CACTVS 3.341 "CC(C)C[CH](N)[CH](O)C(F)(F)C(O)=O" DFI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@@H]([C@H](C(C(=O)O)(F)F)O)N" DFI SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CC(C(C(C(=O)O)(F)F)O)N" DFI InChI InChI 1.03 "InChI=1S/C8H15F2NO3/c1-4(2)3-5(11)6(12)8(9,10)7(13)14/h4-6,12H,3,11H2,1-2H3,(H,13,14)/t5-,6+/m0/s1" DFI InChIKey InChI 1.03 SUJALIOOVGLZNM-NTSWFWBYSA-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 DFI "SYSTEMATIC NAME" ACDLabs 10.04 "(3R,4S)-4-amino-2,2-difluoro-3-hydroxy-6-methylheptanoic acid" DFI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,4S)-4-amino-2,2-difluoro-3-hydroxy-6-methyl-heptanoic 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 DFI "Create component" 1999-07-08 RCSB DFI "Modify descriptor" 2011-06-04 RCSB DFI "Modify backbone" 2023-11-03 PDBE #