data_FLE # _chem_comp.id FLE _chem_comp.name FUROYL-LEUCINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H15 N O4" _chem_comp.mon_nstd_parent_comp_id LEU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 225.241 _chem_comp.one_letter_code L _chem_comp.three_letter_code FLE _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 2AIG _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 FLE N N N 0 1 N N N 25.104 0.442 21.463 -0.068 -0.051 -0.261 N FLE 1 FLE CA CA C 0 1 N N S 23.650 0.472 21.312 -1.420 -0.463 0.126 CA FLE 2 FLE CB CB C 0 1 N N N 23.032 -0.943 21.391 -2.444 0.460 -0.538 CB FLE 3 FLE CG CG C 0 1 N N N 23.843 -2.209 21.723 -2.280 1.880 0.009 CG FLE 4 FLE CD1 CD1 C 0 1 N N N 22.870 -3.369 21.958 -3.217 2.827 -0.744 CD1 FLE 5 FLE CD2 CD2 C 0 1 N N N 24.832 -2.549 20.604 -2.628 1.895 1.498 CD2 FLE 6 FLE C C C 0 1 N N N 23.044 1.366 22.384 -1.660 -1.882 -0.320 C FLE 7 FLE OXT OXT O 0 1 N Y N 22.114 2.209 21.968 -2.839 -2.473 -0.072 OXT FLE 8 FLE O O O 0 1 N N N 23.418 1.297 23.555 -0.791 -2.488 -0.901 O FLE 9 FLE C2 C2 C 0 1 N N N 25.836 1.532 21.128 0.979 -0.342 0.537 C2 FLE 10 FLE O3 O3 O 0 1 N N N 25.369 2.397 20.330 0.801 -0.947 1.578 O3 FLE 11 FLE C4 C4 C 0 1 Y N N 27.128 1.649 21.577 2.332 0.070 0.150 C4 FLE 12 FLE O8 O8 O 0 1 Y N N 27.842 2.801 21.585 2.666 0.742 -0.971 O8 FLE 13 FLE C5 C5 C 0 1 Y N N 27.889 0.617 22.088 3.474 -0.154 0.864 C5 FLE 14 FLE C6 C6 C 0 1 Y N N 29.121 1.143 22.428 4.528 0.407 0.126 C6 FLE 15 FLE C7 C7 C 0 1 Y N N 29.097 2.504 22.116 3.990 0.945 -0.990 C7 FLE 16 FLE H HN H 0 1 N Y N 25.556 -0.379 21.812 0.074 0.427 -1.093 H FLE 17 FLE HA HA H 0 1 N N N 23.422 0.876 20.315 -1.523 -0.400 1.209 HA FLE 18 FLE HB2 HB1 H 0 1 N N N 22.270 -0.877 22.181 -2.282 0.466 -1.616 HB2 FLE 19 FLE HB3 HB2 H 0 1 N N N 22.613 -1.127 20.391 -3.450 0.101 -0.323 HB3 FLE 20 FLE HG HG H 0 1 N N N 24.435 -2.029 22.632 -1.249 2.205 -0.127 HG FLE 21 FLE HD11 HD11 H 0 0 N N N 23.437 -4.281 22.196 -4.249 2.502 -0.608 HD11 FLE 22 FLE HD12 HD12 H 0 0 N N N 22.202 -3.123 22.797 -3.101 3.838 -0.354 HD12 FLE 23 FLE HD13 HD13 H 0 0 N N N 22.272 -3.536 21.050 -2.970 2.816 -1.805 HD13 FLE 24 FLE HD21 HD21 H 0 0 N N N 25.393 -3.456 20.873 -1.961 1.221 2.034 HD21 FLE 25 FLE HD22 HD22 H 0 0 N N N 24.281 -2.723 19.668 -2.512 2.907 1.888 HD22 FLE 26 FLE HD23 HD23 H 0 0 N N N 25.532 -1.712 20.467 -3.660 1.570 1.634 HD23 FLE 27 FLE HXT HXT H 0 1 N Y N 21.803 2.726 22.702 -2.946 -3.385 -0.377 HXT FLE 28 FLE H5 H5 H 0 1 N N N 27.579 -0.411 22.201 3.551 -0.665 1.813 H5 FLE 29 FLE H6 H6 H 0 1 N N N 29.951 0.601 22.857 5.573 0.410 0.400 H6 FLE 30 FLE H7 H7 H 0 1 N N N 29.907 3.203 22.260 4.536 1.457 -1.768 H7 FLE 31 # 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 FLE N CA SING N N 1 FLE N C2 SING N N 2 FLE N H SING N N 3 FLE CA CB SING N N 4 FLE CA C SING N N 5 FLE CA HA SING N N 6 FLE CB CG SING N N 7 FLE CB HB2 SING N N 8 FLE CB HB3 SING N N 9 FLE CG CD1 SING N N 10 FLE CG CD2 SING N N 11 FLE CG HG SING N N 12 FLE CD1 HD11 SING N N 13 FLE CD1 HD12 SING N N 14 FLE CD1 HD13 SING N N 15 FLE CD2 HD21 SING N N 16 FLE CD2 HD22 SING N N 17 FLE CD2 HD23 SING N N 18 FLE C OXT SING N N 19 FLE C O DOUB N N 20 FLE OXT HXT SING N N 21 FLE C2 O3 DOUB N N 22 FLE C2 C4 SING N N 23 FLE C4 O8 SING Y N 24 FLE C4 C5 DOUB Y N 25 FLE O8 C7 SING Y N 26 FLE C5 C6 SING Y N 27 FLE C5 H5 SING N N 28 FLE C6 C7 DOUB Y N 29 FLE C6 H6 SING N N 30 FLE C7 H7 SING N N 31 # 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 FLE SMILES ACDLabs 12.01 "O=C(NC(C(=O)O)CC(C)C)c1occc1" FLE SMILES_CANONICAL CACTVS 3.370 "CC(C)C[C@H](NC(=O)c1occc1)C(O)=O" FLE SMILES CACTVS 3.370 "CC(C)C[CH](NC(=O)c1occc1)C(O)=O" FLE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)C[C@@H](C(=O)O)NC(=O)c1ccco1" FLE SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)CC(C(=O)O)NC(=O)c1ccco1" FLE InChI InChI 1.03 "InChI=1S/C11H15NO4/c1-7(2)6-8(11(14)15)12-10(13)9-4-3-5-16-9/h3-5,7-8H,6H2,1-2H3,(H,12,13)(H,14,15)/t8-/m0/s1" FLE InChIKey InChI 1.03 LXBURZIESWDWIV-QMMMGPOBSA-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 FLE "SYSTEMATIC NAME" ACDLabs 12.01 "N-(furan-2-ylcarbonyl)-L-leucine" FLE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-(furan-2-ylcarbonylamino)-4-methyl-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 FLE "Create component" 1999-07-08 RCSB FLE "Modify descriptor" 2011-06-04 RCSB #