data_K94 # _chem_comp.id K94 _chem_comp.name "4-(difluoromethyl)-L-leucine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H13 F2 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-12 _chem_comp.pdbx_modified_date 2019-04-05 _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 181.180 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K94 _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 6N0M _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 K94 O1 O1 O 0 1 N N N -31.068 52.983 78.682 -3.351 0.088 -0.973 O1 K94 1 K94 C2 C1 C 0 1 N N N -30.360 53.919 78.344 -2.719 0.299 0.035 C2 K94 2 K94 O2 O2 O 0 1 N N N -30.102 54.880 79.225 -3.173 1.180 0.940 O2 K94 3 K94 C1 C2 C 0 1 N N S -29.800 54.004 76.960 -1.424 -0.432 0.279 C1 K94 4 K94 N1 N1 N 0 1 N N N -30.740 53.351 76.017 -1.381 -1.642 -0.553 N1 K94 5 K94 C3 C3 C 0 1 N N N -29.615 55.475 76.635 -0.249 0.478 -0.083 C3 K94 6 K94 C4 C4 C 0 1 N N N -28.664 55.764 75.476 1.065 -0.218 0.277 C4 K94 7 K94 C6 C5 C 0 1 N N N -28.817 54.794 74.307 1.023 -0.661 1.741 C6 K94 8 K94 C5 C6 C 0 1 N N N -27.215 55.698 75.970 1.257 -1.442 -0.621 C5 K94 9 K94 C7 C7 C 0 1 N N N -29.064 57.178 75.032 2.230 0.752 0.071 C7 K94 10 K94 F2 F1 F 0 1 N N N -28.527 58.008 75.975 3.431 0.116 0.400 F2 K94 11 K94 F1 F2 F 0 1 N N N -28.668 57.517 73.758 2.268 1.158 -1.268 F1 K94 12 K94 H1 H1 H 0 1 N N N -30.537 54.683 80.046 -4.010 1.621 0.742 H1 K94 13 K94 H2 H2 H 0 1 N N N -28.824 53.498 76.924 -1.357 -0.712 1.330 H2 K94 14 K94 H3 H3 H 0 1 N N N -30.839 52.386 76.259 -0.968 -1.448 -1.453 H3 K94 15 K94 H4 H4 H 0 1 N N N -31.632 53.801 76.070 -0.888 -2.387 -0.083 H4 K94 16 K94 H6 H6 H 0 1 N N N -29.222 55.976 77.532 -0.268 0.688 -1.153 H6 K94 17 K94 H7 H7 H 0 1 N N N -30.600 55.895 76.382 -0.329 1.413 0.472 H7 K94 18 K94 H8 H8 H 0 1 N N N -28.529 53.782 74.629 1.959 -1.157 1.997 H8 K94 19 K94 H9 H9 H 0 1 N N N -29.864 54.788 73.971 0.887 0.211 2.380 H9 K94 20 K94 H10 H10 H 0 1 N N N -28.168 55.113 73.478 0.194 -1.353 1.887 H10 K94 21 K94 H11 H11 H 0 1 N N N -27.083 56.391 76.814 0.955 -1.197 -1.639 H11 K94 22 K94 H12 H12 H 0 1 N N N -26.986 54.673 76.298 2.306 -1.737 -0.615 H12 K94 23 K94 H13 H13 H 0 1 N N N -26.536 55.982 75.153 0.646 -2.265 -0.249 H13 K94 24 K94 H14 H14 H 0 1 N N N -30.161 57.232 75.090 2.093 1.624 0.711 H14 K94 25 # # 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 K94 F1 C7 SING N N 1 K94 C6 C4 SING N N 2 K94 C7 C4 SING N N 3 K94 C7 F2 SING N N 4 K94 C4 C5 SING N N 5 K94 C4 C3 SING N N 6 K94 N1 C1 SING N N 7 K94 C3 C1 SING N N 8 K94 C1 C2 SING N N 9 K94 C2 O1 DOUB N N 10 K94 C2 O2 SING N N 11 K94 O2 H1 SING N N 12 K94 C1 H2 SING N N 13 K94 N1 H3 SING N N 14 K94 N1 H4 SING N N 15 K94 C3 H6 SING N N 16 K94 C3 H7 SING N N 17 K94 C6 H8 SING N N 18 K94 C6 H9 SING N N 19 K94 C6 H10 SING N N 20 K94 C5 H11 SING N N 21 K94 C5 H12 SING N N 22 K94 C5 H13 SING N N 23 K94 C7 H14 SING N N 24 # # 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 K94 SMILES ACDLabs 12.01 "O=C(O)C(N)CC(C)(C)C(F)F" K94 InChI InChI 1.03 "InChI=1S/C7H13F2NO2/c1-7(2,6(8)9)3-4(10)5(11)12/h4,6H,3,10H2,1-2H3,(H,11,12)/t4-/m0/s1" K94 InChIKey InChI 1.03 HRFIMCJTDKEPPV-BYPYZUCNSA-N K94 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C[C@H](N)C(O)=O)C(F)F" K94 SMILES CACTVS 3.385 "CC(C)(C[CH](N)C(O)=O)C(F)F" K94 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C[C@@H](C(=O)O)N)C(F)F" K94 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(CC(C(=O)O)N)C(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 K94 "SYSTEMATIC NAME" ACDLabs 12.01 "4-(difluoromethyl)-L-leucine" K94 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyl-5,5-bis(fluoranyl)-4,4-dimethyl-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 K94 "Create component" 2018-11-12 RCSB K94 "Initial release" 2019-04-10 RCSB ##