data_LFS # _chem_comp.id LFS _chem_comp.name "(1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 4-isopropylphenylcarbamate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H22 F N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-02 _chem_comp.pdbx_modified_date 2014-07-25 _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 367.417 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LFS _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 4CKA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 LFS CAA CAA C 0 1 N N N -3.898 30.995 457.574 6.681 -2.352 -1.062 CAA LFS 1 LFS CAB CAB C 0 1 N N N -1.642 31.621 456.861 6.741 0.142 -1.201 CAB LFS 2 LFS OAC OAC O 0 1 N N N 1.116 26.848 460.904 0.426 0.375 -0.610 OAC LFS 3 LFS FAD FAD F 0 1 N N N -0.894 20.892 464.072 -7.159 -2.170 -0.238 FAD LFS 4 LFS CAE CAE C 0 1 Y N N 5.865 25.441 460.169 0.590 3.767 -0.648 CAE LFS 5 LFS CAF CAF C 0 1 Y N N -0.394 21.561 462.189 -5.427 -1.067 -1.420 CAF LFS 6 LFS CAG CAG C 0 1 Y N N 0.485 22.489 464.181 -5.264 -1.387 0.950 CAG LFS 7 LFS CAH CAH C 0 1 Y N N -0.011 28.510 459.102 3.273 -0.860 1.789 CAH LFS 8 LFS CAI CAI C 0 1 Y N N -1.968 27.345 458.447 2.642 -0.974 -0.527 CAI LFS 9 LFS CAJ CAJ C 0 1 Y N N 0.364 22.468 461.502 -4.201 -0.429 -1.417 CAJ LFS 10 LFS CAK CAK C 0 1 Y N N 1.242 23.403 463.478 -4.038 -0.748 0.951 CAK LFS 11 LFS CAL CAL C 0 1 Y N N -0.617 29.702 458.775 4.605 -0.912 1.425 CAL LFS 12 LFS CAM CAM C 0 1 Y N N -2.566 28.541 458.116 3.975 -1.025 -0.884 CAM LFS 13 LFS CAN CAN C 0 1 Y N N 5.009 24.813 460.918 -0.620 3.274 -0.973 CAN LFS 14 LFS CAO CAO C 0 1 Y N N 4.403 24.623 458.912 -0.123 2.680 1.074 CAO LFS 15 LFS CAP CAP C 0 1 N N N 3.044 23.544 460.765 -2.349 1.874 0.230 CAP LFS 16 LFS NAQ NAQ N 0 1 Y N N 5.519 25.289 458.921 0.868 3.389 0.609 NAQ LFS 17 LFS NAR NAR N 0 1 N N N -0.188 26.149 459.233 0.937 -0.839 1.179 NAR LFS 18 LFS OAS OAS O 0 1 N N N 1.161 24.740 460.303 -1.268 -0.262 0.675 OAS LFS 19 LFS CAT CAT C 0 1 N N N 0.700 25.965 460.189 0.045 -0.220 0.379 CAT LFS 20 LFS CAU CAU C 0 1 Y N N -0.324 21.579 463.539 -5.960 -1.546 -0.236 CAU LFS 21 LFS CAV CAV C 0 1 Y N N -0.698 27.326 458.956 2.286 -0.891 0.813 CAV LFS 22 LFS CAW CAW C 0 1 Y N N -1.900 29.743 458.273 4.955 -0.995 0.090 CAW LFS 23 LFS CAX CAX C 0 1 Y N N 1.178 23.404 462.111 -3.507 -0.269 -0.232 CAX LFS 24 LFS CAY CAY C 0 1 N N N -2.432 30.995 457.978 6.409 -1.052 -0.303 CAY LFS 25 LFS CAZ CAZ C 0 1 N N S 1.922 24.312 461.386 -2.170 0.426 -0.230 CAZ LFS 26 LFS NBA NBA N 0 1 Y N N 4.096 24.319 460.154 -1.073 2.584 0.119 NBA LFS 27 LFS HAA HAA H 0 1 N N N -4.500 30.541 458.375 7.733 -2.393 -1.347 HAA LFS 28 LFS HAAA HAAA H 0 0 N N N -4.232 32.030 457.406 6.444 -3.202 -0.423 HAAA LFS 29 LFS HAAB HAAB H 0 0 N N N -4.023 30.414 456.648 6.061 -2.387 -1.958 HAAB LFS 30 LFS HAB HAB H 0 1 N N N -0.575 31.634 457.128 6.120 0.107 -2.096 HAB LFS 31 LFS HABA HABA H 0 0 N N N -1.782 31.036 455.940 6.547 1.068 -0.660 HABA LFS 32 LFS HABB HABB H 0 0 N N N -1.991 32.651 456.698 7.792 0.101 -1.486 HABB LFS 33 LFS HAE HAE H 0 1 N N N 6.721 25.997 460.522 1.227 4.360 -1.288 HAE LFS 34 LFS HAF HAF H 0 1 N N N -1.026 20.855 461.671 -5.971 -1.187 -2.345 HAF LFS 35 LFS HAG HAG H 0 1 N N N 0.528 22.487 465.260 -5.678 -1.761 1.875 HAG LFS 36 LFS HAH HAH H 0 1 N N N 1.003 28.504 459.473 3.000 -0.800 2.833 HAH LFS 37 LFS HAI HAI H 0 1 N N N -2.504 26.418 458.304 1.876 -0.997 -1.288 HAI LFS 38 LFS HAJ HAJ H 0 1 N N N 0.324 22.452 460.423 -3.785 -0.055 -2.341 HAJ LFS 39 LFS HAK HAK H 0 1 N N N 1.875 24.107 463.998 -3.495 -0.624 1.876 HAK LFS 40 LFS HAL HAL H 0 1 N N N -0.075 30.626 458.915 5.373 -0.888 2.184 HAL LFS 41 LFS HAM HAM H 0 1 N N N -3.573 28.540 457.727 4.252 -1.090 -1.926 HAM LFS 42 LFS HAN HAN H 0 1 N N N 5.055 24.721 461.993 -1.134 3.398 -1.915 HAN LFS 43 LFS HAO HAO H 0 1 N N N 3.827 24.364 458.036 -0.176 2.243 2.060 HAO LFS 44 LFS HAP HAP H 0 1 N N N 3.500 22.924 461.551 -3.094 2.365 -0.396 HAP LFS 45 LFS HAPA HAPA H 0 0 N N N 2.614 22.894 459.989 -2.682 1.886 1.268 HAPA LFS 46 LFS HNAR HNAR H 0 0 N N N -0.486 25.359 458.697 0.642 -1.247 2.008 HNAR LFS 47 LFS HAY HAY H 0 1 N N N -2.333 31.645 458.860 7.029 -1.017 0.592 HAY LFS 48 LFS HAZ HAZ H 0 1 N N N 2.301 25.144 461.997 -1.753 0.414 -1.237 HAZ LFS 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 LFS CAA CAY SING N N 1 LFS CAB CAY SING N N 2 LFS OAC CAT DOUB N N 3 LFS FAD CAU SING N N 4 LFS CAE CAN DOUB Y N 5 LFS CAE NAQ SING Y N 6 LFS CAF CAJ DOUB Y N 7 LFS CAF CAU SING Y N 8 LFS CAG CAK SING Y N 9 LFS CAG CAU DOUB Y N 10 LFS CAH CAL DOUB Y N 11 LFS CAH CAV SING Y N 12 LFS CAI CAM SING Y N 13 LFS CAI CAV DOUB Y N 14 LFS CAJ CAX SING Y N 15 LFS CAK CAX DOUB Y N 16 LFS CAL CAW SING Y N 17 LFS CAM CAW DOUB Y N 18 LFS CAN NBA SING Y N 19 LFS CAO NAQ DOUB Y N 20 LFS CAO NBA SING Y N 21 LFS CAP CAZ SING N N 22 LFS CAP NBA SING N N 23 LFS NAR CAT SING N N 24 LFS NAR CAV SING N N 25 LFS OAS CAT SING N N 26 LFS OAS CAZ SING N N 27 LFS CAW CAY SING N N 28 LFS CAX CAZ SING N N 29 LFS CAA HAA SING N N 30 LFS CAA HAAA SING N N 31 LFS CAA HAAB SING N N 32 LFS CAB HAB SING N N 33 LFS CAB HABA SING N N 34 LFS CAB HABB SING N N 35 LFS CAE HAE SING N N 36 LFS CAF HAF SING N N 37 LFS CAG HAG SING N N 38 LFS CAH HAH SING N N 39 LFS CAI HAI SING N N 40 LFS CAJ HAJ SING N N 41 LFS CAK HAK SING N N 42 LFS CAL HAL SING N N 43 LFS CAM HAM SING N N 44 LFS CAN HAN SING N N 45 LFS CAO HAO SING N N 46 LFS CAP HAP SING N N 47 LFS CAP HAPA SING N N 48 LFS NAR HNAR SING N N 49 LFS CAY HAY SING N N 50 LFS CAZ HAZ SING N N 51 # 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 LFS SMILES ACDLabs 12.01 "Fc1ccc(cc1)C(OC(=O)Nc2ccc(cc2)C(C)C)Cn3ccnc3" LFS InChI InChI 1.03 "InChI=1S/C21H22FN3O2/c1-15(2)16-5-9-19(10-6-16)24-21(26)27-20(13-25-12-11-23-14-25)17-3-7-18(22)8-4-17/h3-12,14-15,20H,13H2,1-2H3,(H,24,26)/t20-/m1/s1" LFS InChIKey InChI 1.03 OMXCIRVMHPGVCD-HXUWFJFHSA-N LFS SMILES_CANONICAL CACTVS 3.385 "CC(C)c1ccc(NC(=O)O[C@H](Cn2ccnc2)c3ccc(F)cc3)cc1" LFS SMILES CACTVS 3.385 "CC(C)c1ccc(NC(=O)O[CH](Cn2ccnc2)c3ccc(F)cc3)cc1" LFS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)c1ccc(cc1)NC(=O)O[C@H](Cn2ccnc2)c3ccc(cc3)F" LFS SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)c1ccc(cc1)NC(=O)OC(Cn2ccnc2)c3ccc(cc3)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 LFS "SYSTEMATIC NAME" ACDLabs 12.01 "(1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl [4-(propan-2-yl)phenyl]carbamate" LFS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(1S)-1-(4-fluorophenyl)-2-imidazol-1-yl-ethyl] N-(4-propan-2-ylphenyl)carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LFS "Create component" 2014-01-02 EBI LFS "Initial release" 2014-07-30 RCSB #