data_LPF # _chem_comp.id LPF _chem_comp.name "1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEUCYLAMIDO)-4-PHENYL-BUTAN-2-ONE(N-ACETYL-L-LEUCYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H23 F3 N2 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 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 372.382 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LPF _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 7GCH _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 LPF C1 C1 C 0 1 N N N 34.964 76.358 85.468 2.634 -0.152 -2.638 C1 LPF 1 LPF F11 F11 F 0 1 N N N 35.084 74.814 85.424 3.906 0.429 -2.652 F11 LPF 2 LPF F12 F12 F 0 1 N N N 34.498 76.828 83.988 2.725 -1.462 -2.156 F12 LPF 3 LPF F13 F13 F 0 1 N N N 33.748 76.819 86.378 2.114 -0.169 -3.937 F13 LPF 4 LPF C2 C2 C 0 1 N N N 36.151 77.076 86.045 1.724 0.650 -1.744 C2 LPF 5 LPF O2 O2 O 0 1 N N N 35.895 78.566 86.007 2.145 1.629 -1.177 O2 LPF 6 LPF C3 C3 C 0 1 N N S 36.189 76.731 87.450 0.289 0.229 -1.557 C3 LPF 7 LPF C4 C4 C 0 1 N N N 37.274 77.633 88.107 -0.582 0.904 -2.619 C4 LPF 8 LPF CP1 CP1 C 0 1 Y N N 37.716 77.596 89.563 -2.017 0.483 -2.432 CP1 LPF 9 LPF CP2 CP2 C 0 1 Y N N 36.955 77.178 90.562 -2.851 1.219 -1.612 CP2 LPF 10 LPF CP3 CP3 C 0 1 Y N N 37.393 77.218 91.866 -4.168 0.833 -1.440 CP3 LPF 11 LPF CP4 CP4 C 0 1 Y N N 38.634 77.680 92.123 -4.650 -0.287 -2.089 CP4 LPF 12 LPF CP5 CP5 C 0 1 Y N N 39.426 78.104 91.103 -3.815 -1.022 -2.910 CP5 LPF 13 LPF CP6 CP6 C 0 1 Y N N 38.926 78.058 89.853 -2.500 -0.634 -3.085 CP6 LPF 14 LPF N3 N3 N 0 1 N N N 36.669 75.332 87.510 -0.167 0.630 -0.224 N3 LPF 15 LPF CN1 CN1 C 0 1 N N N 35.943 74.259 88.085 -0.021 -0.209 0.818 CN1 LPF 16 LPF ON1 ON1 O 0 1 N N N 34.883 74.489 88.624 0.488 -1.298 0.654 ON1 LPF 17 LPF CN2 CN2 C 0 1 N N S 36.827 73.022 87.909 -0.491 0.202 2.190 CN2 LPF 18 LPF NL1 NL1 N 0 1 N N N 36.978 72.314 89.166 -0.899 -0.985 2.944 NL1 LPF 19 LPF CL1 CL1 C 0 1 N N N 37.085 72.925 90.273 -0.010 -1.968 3.186 CL1 LPF 20 LPF OL1 OL1 O 0 1 N N N 37.967 74.027 90.644 1.128 -1.869 2.780 OL1 LPF 21 LPF CL2 CL2 C 0 1 N N N 36.398 72.565 91.285 -0.430 -3.190 3.962 CL2 LPF 22 LPF CA1 CA1 C 0 1 N N N 36.574 72.019 86.796 0.647 0.908 2.928 CA1 LPF 23 LPF CA2 CA2 C 0 1 N N N 37.607 70.885 86.580 0.171 1.327 4.320 CA2 LPF 24 LPF CA3 CA3 C 0 1 N N N 38.019 70.186 87.908 1.310 2.033 5.059 CA3 LPF 25 LPF CA4 CA4 C 0 1 N N N 38.933 71.400 85.927 -1.018 2.280 4.187 CA4 LPF 26 LPF H3 H3 H 0 1 N N N 35.202 76.857 87.953 0.211 -0.852 -1.657 H3 LPF 27 LPF H41 1H4 H 0 1 N N N 38.198 77.505 87.496 -0.504 1.986 -2.519 H41 LPF 28 LPF H42 2H4 H 0 1 N N N 36.973 78.686 87.898 -0.242 0.605 -3.611 H42 LPF 29 LPF HP2 HP2 H 0 1 N N N 35.952 76.795 90.307 -2.475 2.095 -1.105 HP2 LPF 30 LPF HP3 HP3 H 0 1 N N N 36.753 76.882 92.699 -4.820 1.408 -0.799 HP3 LPF 31 LPF HP4 HP4 H 0 1 N N N 38.999 77.711 93.163 -5.678 -0.589 -1.955 HP4 LPF 32 LPF HP5 HP5 H 0 1 N N N 40.448 78.475 91.285 -4.192 -1.899 -3.417 HP5 LPF 33 LPF HP6 HP6 H 0 1 N N N 39.545 78.420 89.015 -1.848 -1.209 -3.727 HP6 LPF 34 LPF HN3 HN3 H 0 1 N N N 37.579 75.085 87.121 -0.575 1.501 -0.092 HN3 LPF 35 LPF HN2 HN2 H 0 1 N N N 37.758 73.516 87.546 -1.338 0.881 2.094 HN2 LPF 36 LPF HL1 HL1 H 0 1 N N N 37.011 71.301 89.281 -1.810 -1.064 3.268 HL1 LPF 37 LPF HL21 1HL2 H 0 0 N N N 36.492 73.101 92.257 0.416 -3.869 4.057 HL21 LPF 38 LPF HL22 2HL2 H 0 0 N N N 35.322 72.561 90.991 -0.770 -2.892 4.953 HL22 LPF 39 LPF HL23 3HL2 H 0 0 N N N 36.587 71.481 91.466 -1.242 -3.693 3.436 HL23 LPF 40 LPF HA11 1HA1 H 0 0 N N N 35.563 71.568 86.935 0.951 1.792 2.367 HA11 LPF 41 LPF HA12 2HA1 H 0 0 N N N 36.432 72.569 85.836 1.495 0.229 3.023 HA12 LPF 42 LPF HA2 HA2 H 0 1 N N N 37.085 70.167 85.905 -0.133 0.443 4.881 HA2 LPF 43 LPF HA31 1HA3 H 0 0 N N N 38.762 69.369 87.752 0.970 2.331 6.050 HA31 LPF 44 LPF HA32 2HA3 H 0 0 N N N 38.390 70.928 88.652 2.157 1.353 5.154 HA32 LPF 45 LPF HA33 3HA3 H 0 0 N N N 37.123 69.812 88.457 1.614 2.916 4.498 HA33 LPF 46 LPF HA41 1HA4 H 0 0 N N N 39.676 70.583 85.771 -0.714 3.164 3.626 HA41 LPF 47 LPF HA42 2HA4 H 0 0 N N N 38.727 71.942 84.974 -1.829 1.777 3.661 HA42 LPF 48 LPF HA43 3HA4 H 0 0 N N N 39.373 72.236 86.518 -1.358 2.578 5.178 HA43 LPF 49 # 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 LPF C1 F11 SING N N 1 LPF C1 F12 SING N N 2 LPF C1 F13 SING N N 3 LPF C1 C2 SING N N 4 LPF C2 O2 DOUB N N 5 LPF C2 C3 SING N N 6 LPF C3 C4 SING N N 7 LPF C3 N3 SING N N 8 LPF C3 H3 SING N N 9 LPF C4 CP1 SING N N 10 LPF C4 H41 SING N N 11 LPF C4 H42 SING N N 12 LPF CP1 CP2 DOUB Y N 13 LPF CP1 CP6 SING Y N 14 LPF CP2 CP3 SING Y N 15 LPF CP2 HP2 SING N N 16 LPF CP3 CP4 DOUB Y N 17 LPF CP3 HP3 SING N N 18 LPF CP4 CP5 SING Y N 19 LPF CP4 HP4 SING N N 20 LPF CP5 CP6 DOUB Y N 21 LPF CP5 HP5 SING N N 22 LPF CP6 HP6 SING N N 23 LPF N3 CN1 SING N N 24 LPF N3 HN3 SING N N 25 LPF CN1 ON1 DOUB N N 26 LPF CN1 CN2 SING N N 27 LPF CN2 NL1 SING N N 28 LPF CN2 CA1 SING N N 29 LPF CN2 HN2 SING N N 30 LPF NL1 CL1 SING N N 31 LPF NL1 HL1 SING N N 32 LPF CL1 OL1 DOUB N N 33 LPF CL1 CL2 SING N N 34 LPF CL2 HL21 SING N N 35 LPF CL2 HL22 SING N N 36 LPF CL2 HL23 SING N N 37 LPF CA1 CA2 SING N N 38 LPF CA1 HA11 SING N N 39 LPF CA1 HA12 SING N N 40 LPF CA2 CA3 SING N N 41 LPF CA2 CA4 SING N N 42 LPF CA2 HA2 SING N N 43 LPF CA3 HA31 SING N N 44 LPF CA3 HA32 SING N N 45 LPF CA3 HA33 SING N N 46 LPF CA4 HA41 SING N N 47 LPF CA4 HA42 SING N N 48 LPF CA4 HA43 SING N N 49 # 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 LPF SMILES ACDLabs 10.04 "FC(F)(F)C(=O)C(NC(=O)C(NC(=O)C)CC(C)C)Cc1ccccc1" LPF SMILES_CANONICAL CACTVS 3.341 "CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F" LPF SMILES CACTVS 3.341 "CC(C)C[CH](NC(C)=O)C(=O)N[CH](Cc1ccccc1)C(=O)C(F)(F)F" LPF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F)NC(=O)C" LPF SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)F)NC(=O)C" LPF InChI InChI 1.03 "InChI=1S/C18H23F3N2O3/c1-11(2)9-15(22-12(3)24)17(26)23-14(16(25)18(19,20)21)10-13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3,(H,22,24)(H,23,26)/t14-,15-/m0/s1" LPF InChIKey InChI 1.03 MZNXJCZDQRNGRC-GJZGRUSLSA-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 LPF "SYSTEMATIC NAME" ACDLabs 10.04 "N~2~-acetyl-N-[(1S)-1-benzyl-3,3,3-trifluoro-2-oxopropyl]-L-leucinamide" LPF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-acetamido-4-methyl-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenyl-butan-2-yl]pentanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LPF "Create component" 1999-07-08 RCSB LPF "Modify descriptor" 2011-06-04 RCSB #