data_LFV
# 
_chem_comp.id                                    LFV 
_chem_comp.name                                  "N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazol-2-yl}benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H19 Cl2 F4 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-03-19 
_chem_comp.pdbx_modified_date                    2018-06-22 
_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                        620.382 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LFV 
_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        6CR2 
_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 
LFV CBF C1  C  0 1 Y N N -92.292 208.647 -11.798 7.918  -0.354 0.300  CBF LFV 1  
LFV CAT C2  C  0 1 Y N N -92.487 208.222 -13.107 6.826  -0.071 -0.508 CAT LFV 2  
LFV CBC C3  C  0 1 N N N -81.750 210.420 -15.176 -3.737 0.322  1.168  CBC LFV 3  
LFV CAI C4  C  0 1 Y N N -79.414 215.021 -16.252 -5.984 -2.743 -1.433 CAI LFV 4  
LFV CAP C5  C  0 1 Y N N -79.777 213.740 -16.650 -5.419 -1.520 -1.125 CAP LFV 5  
LFV CBJ C6  C  0 1 Y N N -90.166 208.631 -13.628 5.360  -0.425 1.367  CBJ LFV 6  
LFV CBM C7  C  0 1 Y N N -89.121 208.643 -14.454 3.998  -0.469 1.933  CBM LFV 7  
LFV CAU C8  C  0 1 N N N -94.589 208.390 -11.194 9.291  0.020  -1.604 CAU LFV 8  
LFV CAQ C9  C  0 1 Y N N -76.894 210.917 -18.033 -6.024 4.138  -0.543 CAQ LFV 9  
LFV CAH C10 C  0 1 Y N N -75.924 211.544 -18.693 -5.187 5.179  -0.374 CAH LFV 10 
LFV CAR C11 C  0 1 Y N N -77.771 212.570 -19.069 -4.040 3.600  -1.295 CAR LFV 11 
LFV NAY N1  N  0 1 Y N N -89.083 208.234 -15.720 3.681  -0.760 3.177  NAY LFV 12 
LFV OAA O1  O  0 1 N N N -81.102 210.129 -14.171 -4.540 0.156  2.065  OAA LFV 13 
LFV CBG C12 C  0 1 Y N N -78.662 212.823 -14.705 -7.573 -0.682 -0.496 CBG LFV 14 
LFV CAK C13 C  0 1 Y N N -83.939 210.406 -16.297 -1.852 -0.213 2.703  CAK LFV 15 
LFV CAM C14 C  0 1 Y N N -85.276 210.023 -16.289 -0.512 -0.378 2.944  CAM LFV 16 
LFV CAL C15 C  0 1 Y N N -83.642 209.355 -14.185 -1.370 0.336  0.395  CAL LFV 17 
LFV CAN C16 C  0 1 Y N N -84.979 208.972 -14.172 -0.031 0.171  0.635  CAN LFV 18 
LFV CBH C17 C  0 1 Y N N -83.099 210.084 -15.236 -2.294 0.145  1.427  CBH LFV 19 
LFV CBK C18 C  0 1 Y N N -79.421 212.649 -15.867 -6.212 -0.490 -0.656 CBK LFV 20 
LFV OBA O2  O  0 1 N N N -93.259 208.728 -10.874 9.172  -0.314 -0.219 OBA LFV 21 
LFV NAW N2  N  0 1 Y N N -76.469 212.569 -19.342 -3.981 4.823  -0.842 NAW LFV 22 
LFV NAX N3  N  0 1 Y N N -87.837 208.422 -16.180 2.403  -0.697 3.317  NAX LFV 23 
LFV CBL C19 C  0 1 Y N N -87.097 208.938 -15.201 1.854  -0.364 2.171  CBL LFV 24 
LFV CBI C20 C  0 1 Y N N -85.814 209.292 -15.236 0.412  -0.187 1.912  CBI LFV 25 
LFV CBD C21 C  0 1 Y N N -78.683 215.205 -15.084 -7.345 -2.937 -1.273 CBD LFV 26 
LFV FAB F1  F  0 1 N N N -91.655 207.782 -15.297 4.486  0.171  -0.768 FAB LFV 27 
LFV CAS C22 C  0 1 Y N N -78.310 214.113 -14.309 -8.138 -1.908 -0.799 CAS LFV 28 
LFV CBE C23 C  0 1 Y N N -91.434 208.212 -14.017 5.549  -0.105 0.018  CBE LFV 29 
LFV FAE F2  F  0 1 N N N -96.670 208.547 -10.230 11.306 -1.258 -1.784 FAE LFV 30 
LFV FAC F3  F  0 1 N N N -95.270 209.848 -9.589  10.883 0.341  -3.361 FAC LFV 31 
LFV FAD F4  F  0 1 N N N -95.214 208.020 -9.079  11.462 0.955  -1.237 FAD LFV 32 
LFV CAJ C24 C  0 1 Y N N -91.025 209.066 -11.410 7.734  -0.672 1.640  CAJ LFV 33 
LFV CAO C25 C  0 1 Y N N -89.974 209.061 -12.320 6.464  -0.715 2.173  CAO LFV 34 
LFV CLG CL1 CL 0 0 N N N -78.233 211.404 -13.761 -8.568 0.610  0.099  CLG LFV 35 
LFV CLF CL2 CL 0 0 N N N -78.280 216.836 -14.693 -8.056 -4.470 -1.669 CLF LFV 36 
LFV CBN C26 C  0 1 N N R -79.772 211.378 -16.310 -5.595 0.843  -0.320 CBN LFV 37 
LFV CAV C27 C  0 1 N N N -79.426 211.282 -17.799 -5.788 1.805  -1.493 CAV LFV 38 
LFV NBO N4  N  0 1 Y N N -78.040 211.559 -18.247 -5.295 3.134  -1.122 NBO LFV 39 
LFV NAZ N5  N  0 1 N N N -81.206 211.055 -16.224 -4.163 0.668  -0.063 NAZ LFV 40 
LFV OBB O3  O  0 1 Y N N -87.881 209.095 -14.096 2.851  -0.214 1.273  OBB LFV 41 
LFV CBP C28 C  0 1 N N N -95.478 208.680 -9.956  10.767 0.014  -2.005 CBP LFV 42 
LFV H1  H1  H  0 1 N N N -93.467 207.896 -13.422 6.974  0.176  -1.549 H1  LFV 43 
LFV H2  H2  H  0 1 N N N -79.700 215.874 -16.850 -5.364 -3.546 -1.803 H2  LFV 44 
LFV H3  H3  H  0 1 N N N -80.333 213.593 -17.564 -4.357 -1.370 -1.249 H3  LFV 45 
LFV H4  H4  H  0 1 N N N -94.931 208.994 -12.047 8.749  -0.713 -2.202 H4  LFV 46 
LFV H5  H5  H  0 1 N N N -94.649 207.323 -11.453 8.871  1.011  -1.776 H5  LFV 47 
LFV H6  H6  H  0 1 N N N -76.772 210.033 -17.424 -7.068 4.101  -0.270 H6  LFV 48 
LFV H7  H7  H  0 1 N N N -74.880 211.269 -18.700 -5.441 6.134  0.061  H7  LFV 49 
LFV H8  H8  H  0 1 N N N -78.492 213.277 -19.452 -3.218 3.050  -1.729 H8  LFV 50 
LFV H9  H9  H  0 1 N N N -83.548 210.960 -17.137 -2.566 -0.364 3.499  H9  LFV 51 
LFV H10 H10 H  0 1 N N N -85.910 210.299 -17.119 -0.170 -0.654 3.930  H10 LFV 52 
LFV H11 H11 H  0 1 N N N -83.008 209.078 -13.355 -1.712 0.612  -0.591 H11 LFV 53 
LFV H12 H12 H  0 1 N N N -85.371 208.422 -13.329 0.683  0.318  -0.162 H12 LFV 54 
LFV H13 H13 H  0 1 N N N -77.747 214.264 -13.400 -9.200 -2.058 -0.674 H13 LFV 55 
LFV H14 H14 H  0 1 N N N -90.856 209.397 -10.396 8.587  -0.887 2.266  H14 LFV 56 
LFV H15 H15 H  0 1 N N N -88.996 209.395 -12.007 6.323  -0.962 3.215  H15 LFV 57 
LFV H16 H16 H  0 1 N N N -79.196 210.612 -15.770 -6.076 1.253  0.569  H16 LFV 58 
LFV H17 H17 H  0 1 N N N -80.080 211.992 -18.326 -5.233 1.441  -2.358 H17 LFV 59 
LFV H18 H18 H  0 1 N N N -79.666 210.257 -18.118 -6.848 1.867  -1.742 H18 LFV 60 
LFV H19 H19 H  0 1 N N N -81.801 211.321 -16.982 -3.522 0.800  -0.779 H19 LFV 61 
# 
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 
LFV NAW CAR DOUB Y N 1  
LFV NAW CAH SING Y N 2  
LFV CAR NBO SING Y N 3  
LFV CAH CAQ DOUB Y N 4  
LFV NBO CAQ SING Y N 5  
LFV NBO CAV SING N N 6  
LFV CAV CBN SING N N 7  
LFV CAP CAI DOUB Y N 8  
LFV CAP CBK SING Y N 9  
LFV CBN NAZ SING N N 10 
LFV CBN CBK SING N N 11 
LFV CAK CAM DOUB Y N 12 
LFV CAK CBH SING Y N 13 
LFV CAM CBI SING Y N 14 
LFV CAI CBD SING Y N 15 
LFV NAZ CBC SING N N 16 
LFV NAX NAY SING Y N 17 
LFV NAX CBL DOUB Y N 18 
LFV CBK CBG DOUB Y N 19 
LFV NAY CBM DOUB Y N 20 
LFV FAB CBE SING N N 21 
LFV CBI CBL SING N N 22 
LFV CBI CAN DOUB Y N 23 
LFV CBH CBC SING N N 24 
LFV CBH CAL DOUB Y N 25 
LFV CBL OBB SING Y N 26 
LFV CBC OAA DOUB N N 27 
LFV CBD CLF SING N N 28 
LFV CBD CAS DOUB Y N 29 
LFV CBG CAS SING Y N 30 
LFV CBG CLG SING N N 31 
LFV CBM OBB SING Y N 32 
LFV CBM CBJ SING N N 33 
LFV CAL CAN SING Y N 34 
LFV CBE CBJ DOUB Y N 35 
LFV CBE CAT SING Y N 36 
LFV CBJ CAO SING Y N 37 
LFV CAT CBF DOUB Y N 38 
LFV CAO CAJ DOUB Y N 39 
LFV CBF CAJ SING Y N 40 
LFV CBF OBA SING N N 41 
LFV CAU OBA SING N N 42 
LFV CAU CBP SING N N 43 
LFV FAE CBP SING N N 44 
LFV CBP FAC SING N N 45 
LFV CBP FAD SING N N 46 
LFV CAT H1  SING N N 47 
LFV CAI H2  SING N N 48 
LFV CAP H3  SING N N 49 
LFV CAU H4  SING N N 50 
LFV CAU H5  SING N N 51 
LFV CAQ H6  SING N N 52 
LFV CAH H7  SING N N 53 
LFV CAR H8  SING N N 54 
LFV CAK H9  SING N N 55 
LFV CAM H10 SING N N 56 
LFV CAL H11 SING N N 57 
LFV CAN H12 SING N N 58 
LFV CAS H13 SING N N 59 
LFV CAJ H14 SING N N 60 
LFV CAO H15 SING N N 61 
LFV CBN H16 SING N N 62 
LFV CAV H17 SING N N 63 
LFV CAV H18 SING N N 64 
LFV NAZ H19 SING N N 65 
# 
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 
LFV SMILES           ACDLabs              12.01 "c5(ccc(c1oc(nn1)c4ccc(C(=O)NC(c2ccc(Cl)cc2Cl)Cn3ccnc3)cc4)c(c5)F)OCC(F)(F)F"                                                                                                                             
LFV InChI            InChI                1.03  "InChI=1S/C28H19Cl2F4N5O3/c29-18-5-7-20(22(30)11-18)24(13-39-10-9-35-15-39)36-25(40)16-1-3-17(4-2-16)26-37-38-27(42-26)21-8-6-19(12-23(21)31)41-14-28(32,33)34/h1-12,15,24H,13-14H2,(H,36,40)/t24-/m0/s1" 
LFV InChIKey         InChI                1.03  PFDAIZREODDAGQ-DEOSSOPVSA-N                                                                                                                                                                               
LFV SMILES_CANONICAL CACTVS               3.385 "Fc1cc(OCC(F)(F)F)ccc1c2oc(nn2)c3ccc(cc3)C(=O)N[C@@H](Cn4ccnc4)c5ccc(Cl)cc5Cl"                                                                                                                            
LFV SMILES           CACTVS               3.385 "Fc1cc(OCC(F)(F)F)ccc1c2oc(nn2)c3ccc(cc3)C(=O)N[CH](Cn4ccnc4)c5ccc(Cl)cc5Cl"                                                                                                                              
LFV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2nnc(o2)c3ccc(cc3F)OCC(F)(F)F)C(=O)N[C@@H](Cn4ccnc4)c5ccc(cc5Cl)Cl"                                                                                                                            
LFV SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2nnc(o2)c3ccc(cc3F)OCC(F)(F)F)C(=O)NC(Cn4ccnc4)c5ccc(cc5Cl)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 
LFV "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazol-2-yl}benzamide"            
LFV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(1~{R})-1-(2,4-dichlorophenyl)-2-imidazol-1-yl-ethyl]-4-[5-[2-fluoranyl-4-[2,2,2-tris(fluoranyl)ethoxy]phenyl]-1,3,4-oxadiazol-2-yl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LFV "Create component"   2018-03-19 RCSB 
LFV "Other modification" 2018-03-30 RCSB 
LFV "Initial release"    2018-06-27 RCSB 
# 
