data_LFT # _chem_comp.id LFT _chem_comp.name "(1S)-1-(4-chlorophenyl)-2-(1H-imidazol-1-yl)ethyl [4-(propan-2-yl)phenyl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H22 Cl 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 383.871 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LFT _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 4ck9 _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 LFT CAA CAA C 0 1 N N N 33.272 22.675 236.637 6.881 -2.634 -1.059 CAA LFT 1 LFT CAB CAB C 0 1 N N N 33.525 21.759 238.954 7.077 -0.148 -1.222 CAB LFT 2 LFT OAC OAC O 0 1 N N N 29.682 26.866 240.924 0.787 0.436 -0.607 OAC LFT 3 LFT CLD CLD CL 0 0 N N N 32.412 33.453 244.691 -7.273 -1.846 -0.177 CLD LFT 4 LFT CAE CAE C 0 1 Y N N 25.129 28.079 240.433 1.137 3.814 -0.679 CAE LFT 5 LFT CAF CAF C 0 1 Y N N 30.199 31.951 244.261 -5.140 -0.691 -1.379 CAF LFT 6 LFT CAG CAG C 0 1 Y N N 32.000 31.673 242.697 -4.984 -0.996 0.992 CAG LFT 7 LFT CAH CAH C 0 1 Y N N 33.116 26.479 238.770 3.573 -0.930 1.792 CAH LFT 8 LFT CAI CAI C 0 1 Y N N 31.184 25.225 239.470 2.926 -1.031 -0.520 CAI LFT 9 LFT CAJ CAJ C 0 1 Y N N 29.458 31.006 243.562 -3.881 -0.120 -1.388 CAJ LFT 10 LFT CAK CAK C 0 1 Y N N 31.255 30.729 241.997 -3.725 -0.426 0.982 CAK LFT 11 LFT CAL CAL C 0 1 Y N N 33.737 25.310 238.360 4.898 -1.059 1.423 CAL LFT 12 LFT CAM CAM C 0 1 Y N N 31.807 24.049 239.057 4.252 -1.159 -0.882 CAM LFT 13 LFT CAN CAN C 0 1 Y N N 25.803 28.821 241.307 -0.100 3.384 -0.995 CAN LFT 14 LFT CAO CAO C 0 1 Y N N 26.916 28.795 239.468 0.373 2.784 1.057 CAO LFT 15 LFT CAP CAP C 0 1 N N N 27.870 30.139 241.423 -1.898 2.093 0.230 CAP LFT 16 LFT NAQ NAQ N 0 1 Y N N 25.817 28.063 239.295 1.399 3.433 0.580 NAQ LFT 17 LFT NAR NAR N 0 1 N N N 31.363 27.639 239.647 1.238 -0.786 1.191 NAR LFT 18 LFT OAS OAS O 0 1 N N N 29.821 29.092 240.515 -0.933 -0.094 0.691 OAS LFT 19 LFT CAT CAT C 0 1 N N N 30.270 27.811 240.400 0.378 -0.128 0.389 CAT LFT 20 LFT CAU CAU C 0 1 Y N N 31.477 32.286 243.829 -5.692 -1.129 -0.189 CAU LFT 21 LFT CAV CAV C 0 1 Y N N 31.856 26.439 239.350 2.582 -0.916 0.820 CAV LFT 22 LFT CAW CAW C 0 1 Y N N 33.091 24.093 238.520 5.237 -1.173 0.088 CAW LFT 23 LFT CAX CAX C 0 1 Y N N 29.980 30.383 242.434 -3.174 0.012 -0.208 CAX LFT 24 LFT CAY CAY C 0 1 N N N 33.764 22.971 238.055 6.684 -1.313 -0.311 CAY LFT 25 LFT CAZ CAZ C 0 1 N N S 29.197 29.456 241.747 -1.801 0.633 -0.218 CAZ LFT 26 LFT NBA NBA N 0 1 Y N N 26.919 29.244 240.720 -0.585 2.731 0.106 NBA LFT 27 LFT HAA HAA H 0 1 N N N 33.448 23.552 235.997 7.927 -2.735 -1.347 HAA LFT 28 LFT HAAA HAAA H 0 0 N N N 33.819 21.810 236.232 6.601 -3.464 -0.410 HAAA LFT 29 LFT HAAB HAAB H 0 0 N N N 32.196 22.449 236.662 6.255 -2.643 -1.951 HAAB LFT 30 LFT HAB HAB H 0 1 N N N 33.881 21.980 239.971 6.451 -0.158 -2.114 HAB LFT 31 LFT HABA HABA H 0 0 N N N 32.449 21.531 238.984 6.936 0.792 -0.689 HABA LFT 32 LFT HABB HABB H 0 0 N N N 34.072 20.893 238.554 8.123 -0.250 -1.510 HABB LFT 33 LFT HAE HAE H 0 1 N N N 24.190 27.578 240.615 1.802 4.365 -1.327 HAE LFT 34 LFT HAF HAF H 0 1 N N N 29.783 32.424 245.138 -5.694 -0.790 -2.301 HAF LFT 35 LFT HAG HAG H 0 1 N N N 32.992 31.931 242.358 -5.414 -1.339 1.921 HAG LFT 36 LFT HAH HAH H 0 1 N N N 33.616 27.427 238.637 3.308 -0.845 2.836 HAH LFT 37 LFT HAI HAI H 0 1 N N N 30.186 25.195 239.881 2.157 -1.019 -1.278 HAI LFT 38 LFT HAJ HAJ H 0 1 N N N 28.464 30.752 243.899 -3.450 0.222 -2.317 HAJ LFT 39 LFT HAK HAK H 0 1 N N N 31.667 30.264 241.113 -3.172 -0.322 1.904 HAK LFT 40 LFT HAL HAL H 0 1 N N N 34.721 25.346 237.917 5.670 -1.070 2.179 HAL LFT 41 LFT HAM HAM H 0 1 N N N 31.294 23.103 239.153 4.520 -1.249 -1.925 HAM LFT 42 LFT HAN HAN H 0 1 N N N 25.497 29.042 242.319 -0.611 3.528 -1.935 HAN LFT 43 LFT HAO HAO H 0 1 N N N 27.672 28.990 238.722 0.301 2.359 2.047 HAO LFT 44 LFT HAP HAP H 0 1 N N N 27.408 30.473 242.364 -2.618 2.618 -0.398 HAP LFT 45 LFT HAPA HAPA H 0 0 N N N 28.071 31.011 240.783 -2.225 2.134 1.269 HAPA LFT 46 LFT HNAR HNAR H 0 0 N N N 31.830 28.449 239.292 0.926 -1.171 2.025 HNAR LFT 47 LFT HAY HAY H 0 1 N N N 34.846 23.164 238.013 7.309 -1.304 0.581 HAY LFT 48 LFT HAZ HAZ H 0 1 N N N 29.005 28.565 242.362 -1.390 0.589 -1.226 HAZ LFT 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 LFT CAA CAY SING N N 1 LFT CAB CAY SING N N 2 LFT OAC CAT DOUB N N 3 LFT CLD CAU SING N N 4 LFT CAE CAN DOUB Y N 5 LFT CAE NAQ SING Y N 6 LFT CAF CAJ DOUB Y N 7 LFT CAF CAU SING Y N 8 LFT CAG CAK SING Y N 9 LFT CAG CAU DOUB Y N 10 LFT CAH CAL DOUB Y N 11 LFT CAH CAV SING Y N 12 LFT CAI CAM SING Y N 13 LFT CAI CAV DOUB Y N 14 LFT CAJ CAX SING Y N 15 LFT CAK CAX DOUB Y N 16 LFT CAL CAW SING Y N 17 LFT CAM CAW DOUB Y N 18 LFT CAN NBA SING Y N 19 LFT CAO NAQ DOUB Y N 20 LFT CAO NBA SING Y N 21 LFT CAP CAZ SING N N 22 LFT CAP NBA SING N N 23 LFT NAR CAT SING N N 24 LFT NAR CAV SING N N 25 LFT OAS CAT SING N N 26 LFT OAS CAZ SING N N 27 LFT CAW CAY SING N N 28 LFT CAX CAZ SING N N 29 LFT CAA HAA SING N N 30 LFT CAA HAAA SING N N 31 LFT CAA HAAB SING N N 32 LFT CAB HAB SING N N 33 LFT CAB HABA SING N N 34 LFT CAB HABB SING N N 35 LFT CAE HAE SING N N 36 LFT CAF HAF SING N N 37 LFT CAG HAG SING N N 38 LFT CAH HAH SING N N 39 LFT CAI HAI SING N N 40 LFT CAJ HAJ SING N N 41 LFT CAK HAK SING N N 42 LFT CAL HAL SING N N 43 LFT CAM HAM SING N N 44 LFT CAN HAN SING N N 45 LFT CAO HAO SING N N 46 LFT CAP HAP SING N N 47 LFT CAP HAPA SING N N 48 LFT NAR HNAR SING N N 49 LFT CAY HAY SING N N 50 LFT 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 LFT SMILES ACDLabs 12.01 "Clc1ccc(cc1)C(OC(=O)Nc2ccc(cc2)C(C)C)Cn3ccnc3" LFT InChI InChI 1.03 "InChI=1S/C21H22ClN3O2/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" LFT InChIKey InChI 1.03 JBMGTRUHKILUNG-HXUWFJFHSA-N LFT SMILES_CANONICAL CACTVS 3.385 "CC(C)c1ccc(NC(=O)O[C@H](Cn2ccnc2)c3ccc(Cl)cc3)cc1" LFT SMILES CACTVS 3.385 "CC(C)c1ccc(NC(=O)O[CH](Cn2ccnc2)c3ccc(Cl)cc3)cc1" LFT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)c1ccc(cc1)NC(=O)O[C@H](Cn2ccnc2)c3ccc(cc3)Cl" LFT SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)c1ccc(cc1)NC(=O)OC(Cn2ccnc2)c3ccc(cc3)Cl" # 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 LFT "SYSTEMATIC NAME" ACDLabs 12.01 "(1S)-1-(4-chlorophenyl)-2-(1H-imidazol-1-yl)ethyl [4-(propan-2-yl)phenyl]carbamate" LFT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(1S)-1-(4-chlorophenyl)-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 LFT "Create component" 2014-01-02 EBI LFT "Initial release" 2014-07-30 RCSB #