data_3FC
# 
_chem_comp.id                                    3FC 
_chem_comp.name                                  "(1R)-2,2-DIMETHYL-1-({5-[4-(TRIFLUOROMETHYL)PHENYL]-1,3,4-OXADIAZOL-2-YL}METHYL)PROPYL (1S)-1-{OXO[(2-OXO-1,3-OXAZOLIDIN-3-YL)AMINO]ACETYL}PENTYLCARBAMATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H32 F3 N5 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-03-14 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        583.557 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3FC 
_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        1YT7 
_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 
3FC C1   C1   C 0 1 N N N 19.330 52.507 199.517 0.507  -0.183 4.344  C1   3FC 1  
3FC C2   C2   C 0 1 N N N 18.539 53.824 199.529 -0.247 0.676  3.328  C2   3FC 2  
3FC C3   C3   C 0 1 N N N 17.443 53.764 200.593 -0.936 -0.230 2.306  C3   3FC 3  
3FC C4   C4   C 0 1 N N N 17.269 55.164 201.214 -1.691 0.629  1.289  C4   3FC 4  
3FC C5   C5   C 0 1 N N S 16.393 55.090 202.480 -2.380 -0.277 0.267  C5   3FC 5  
3FC N6   N6   N 0 1 N N N 16.473 53.771 203.011 -1.367 -0.996 -0.509 N6   3FC 6  
3FC C7   C7   C 0 1 N N N 17.331 53.468 204.022 -0.845 -2.145 -0.036 C7   3FC 7  
3FC O8   O8   O 0 1 N N N 18.168 54.293 204.409 -1.214 -2.584 1.035  O8   3FC 8  
3FC O9   O9   O 0 1 N N N 17.246 52.273 204.587 0.087  -2.806 -0.749 O9   3FC 9  
3FC C10  C10  C 0 1 N N R 17.978 52.141 205.794 0.649  -4.043 -0.239 C10  3FC 10 
3FC C11  C11  C 0 1 N N N 18.808 50.859 205.680 2.085  -4.198 -0.745 C11  3FC 11 
3FC C12  C12  C 0 1 Y N N 19.941 51.082 204.719 2.942  -3.102 -0.167 C12  3FC 12 
3FC N13  N13  N 0 1 Y N N 19.853 50.859 203.370 3.601  -3.152 0.957  N13  3FC 13 
3FC N14  N14  N 0 1 Y N N 20.963 51.140 202.865 4.227  -2.042 1.139  N14  3FC 14 
3FC C15  C15  C 0 1 Y N N 21.793 51.512 203.870 3.980  -1.237 0.133  C15  3FC 15 
3FC O16  O16  O 0 1 Y N N 21.198 51.547 205.137 3.161  -1.893 -0.713 O16  3FC 16 
3FC C17  C17  C 0 1 Y N N 23.175 51.820 203.689 4.503  0.135  -0.041 C17  3FC 17 
3FC C18  C18  C 0 1 Y N N 23.963 52.102 204.821 5.347  0.691  0.921  C18  3FC 18 
3FC C19  C19  C 0 1 Y N N 25.309 52.331 204.687 5.832  1.971  0.753  C19  3FC 19 
3FC C20  C20  C 0 1 Y N N 25.902 52.299 203.439 5.483  2.705  -0.367 C20  3FC 20 
3FC C21  C21  C 0 1 Y N N 25.129 52.036 202.288 4.647  2.160  -1.325 C21  3FC 21 
3FC C22  C22  C 0 1 Y N N 23.759 51.800 202.412 4.160  0.878  -1.172 C22  3FC 22 
3FC C23  C23  C 0 1 N N N 27.372 52.549 203.319 6.016  4.103  -0.544 C23  3FC 23 
3FC F24  F24  F 0 1 N N N 27.693 52.826 202.022 7.228  4.056  -1.239 F24  3FC 24 
3FC F25  F25  F 0 1 N N N 28.043 51.444 203.723 5.093  4.866  -1.268 F25  3FC 25 
3FC F26  F26  F 0 1 N N N 27.718 53.595 204.110 6.220  4.686  0.711  F26  3FC 26 
3FC C27  C27  C 0 1 N N N 16.985 51.976 206.983 -0.193 -5.225 -0.724 C27  3FC 27 
3FC C28  C28  C 0 1 N N N 16.037 50.792 206.684 -0.192 -5.257 -2.254 C28  3FC 28 
3FC C29  C29  C 0 1 N N N 16.167 53.257 207.176 0.400  -6.528 -0.187 C29  3FC 29 
3FC C30  C30  C 0 1 N N N 17.752 51.684 208.269 -1.629 -5.070 -0.218 C30  3FC 30 
3FC C33  C33  C 0 1 N N N 14.650 56.543 201.144 -4.518 1.124  -0.186 C33  3FC 31 
3FC O34  O34  O 0 1 N N N 15.212 57.621 201.303 -4.895 0.907  0.947  O34  3FC 32 
3FC N35  N35  N 0 1 N N N 13.739 56.381 200.135 -5.271 1.873  -1.015 N35  3FC 33 
3FC N36  N36  N 0 1 N N N 13.766 57.092 199.092 -6.490 2.402  -0.569 N36  3FC 34 
3FC C37  C37  C 0 1 N N N 14.841 57.089 198.180 -6.732 3.808  -0.210 C37  3FC 35 
3FC C38  C38  C 0 1 N N N 14.277 58.065 197.074 -8.216 3.831  0.204  C38  3FC 36 
3FC O39  O39  O 0 1 N N N 12.954 58.462 197.585 -8.650 2.450  0.036  O39  3FC 37 
3FC C40  C40  C 0 1 N N N 12.790 57.832 198.742 -7.626 1.711  -0.405 C40  3FC 38 
3FC O41  O41  O 0 1 N N N 11.778 57.951 199.426 -7.716 0.521  -0.630 O41  3FC 39 
3FC C31  C31  C 0 1 N N N 14.977 55.335 202.059 -3.222 0.561  -0.660 C31  3FC 40 
3FC O32  O32  O 0 1 N N N 14.055 54.355 202.224 -2.847 0.777  -1.788 O32  3FC 41 
3FC H11  1H1  H 0 1 N N N 20.129 52.550 198.740 0.998  0.463  5.073  H11  3FC 42 
3FC H12  2H1  H 0 1 N N N 19.737 52.254 200.523 -0.195 -0.840 4.857  H12  3FC 43 
3FC H13  3H1  H 0 1 N N N 18.665 51.621 199.384 1.256  -0.783 3.828  H13  3FC 44 
3FC H21A 1H2  H 0 0 N N N 19.203 54.709 199.662 -0.996 1.277  3.844  H21A 3FC 45 
3FC H22A 2H2  H 0 0 N N N 18.131 54.076 198.522 0.455  1.334  2.815  H22A 3FC 46 
3FC H31  1H3  H 0 1 N N N 16.485 53.354 200.193 -0.187 -0.830 1.789  H31  3FC 47 
3FC H32  2H3  H 0 1 N N N 17.639 52.980 201.361 -1.639 -0.887 2.818  H32  3FC 48 
3FC H41  1H4  H 0 1 N N N 18.250 55.651 201.417 -2.440 1.230  1.806  H41  3FC 49 
3FC H42  2H4  H 0 1 N N N 16.868 55.897 200.475 -0.988 1.287  0.777  H42  3FC 50 
3FC H5   H5   H 0 1 N N N 16.727 55.834 203.239 -3.015 -0.994 0.787  H5   3FC 51 
3FC HN6  HN6  H 0 1 N N N 15.892 53.012 202.652 -1.072 -0.645 -1.364 HN6  3FC 52 
3FC H10  H10  H 0 1 N N N 18.621 53.035 205.965 0.649  -4.020 0.851  H10  3FC 53 
3FC H111 1H11 H 0 0 N N N 19.162 50.496 206.673 2.476  -5.167 -0.436 H111 3FC 54 
3FC H112 2H11 H 0 0 N N N 18.185 49.976 205.401 2.095  -4.132 -1.833 H112 3FC 55 
3FC H18  H18  H 0 1 N N N 23.518 52.144 205.829 5.620  0.119  1.797  H18  3FC 56 
3FC H19  H19  H 0 1 N N N 25.915 52.541 205.584 6.484  2.403  1.498  H19  3FC 57 
3FC H21  H21  H 0 1 N N N 25.596 52.014 201.289 4.378  2.737  -2.197 H21  3FC 58 
3FC H22  H22  H 0 1 N N N 23.147 51.601 201.515 3.507  0.454  -1.921 H22  3FC 59 
3FC H281 1H28 H 0 0 N N N 15.326 50.673 207.535 0.830  -5.367 -2.615 H281 3FC 60 
3FC H282 2H28 H 0 0 N N N 15.513 50.902 205.705 -0.792 -6.098 -2.600 H282 3FC 61 
3FC H283 3H28 H 0 0 N N N 16.590 49.850 206.458 -0.615 -4.328 -2.637 H283 3FC 62 
3FC H291 1H29 H 0 0 N N N 15.456 53.138 208.027 0.399  -6.506 0.903  H291 3FC 63 
3FC H292 2H29 H 0 0 N N N 16.820 54.152 207.301 -0.200 -7.370 -0.533 H292 3FC 64 
3FC H293 3H29 H 0 0 N N N 15.645 53.562 206.238 1.422  -6.639 -0.547 H293 3FC 65 
3FC H301 1H30 H 0 0 N N N 17.041 51.565 209.120 -2.051 -4.141 -0.601 H301 3FC 66 
3FC H302 2H30 H 0 0 N N N 18.425 50.801 208.162 -2.228 -5.912 -0.564 H302 3FC 67 
3FC H303 3H30 H 0 0 N N N 18.527 52.457 208.477 -1.629 -5.047 0.872  H303 3FC 68 
3FC H35  H35  H 0 1 N N N 12.992 55.686 200.162 -4.970 2.047  -1.920 H35  3FC 69 
3FC H371 1H37 H 0 0 N N N 15.835 57.361 198.603 -6.097 4.105  0.625  H371 3FC 70 
3FC H372 2H37 H 0 0 N N N 15.166 56.085 197.819 -6.563 4.457  -1.069 H372 3FC 71 
3FC H381 1H38 H 0 0 N N N 14.949 58.920 196.832 -8.318 4.140  1.244  H381 3FC 72 
3FC H382 2H38 H 0 0 N N N 14.259 57.631 196.047 -8.784 4.493  -0.450 H382 3FC 73 
# 
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 
3FC C1  C2   SING N N 1  
3FC C1  H11  SING N N 2  
3FC C1  H12  SING N N 3  
3FC C1  H13  SING N N 4  
3FC C2  C3   SING N N 5  
3FC C2  H21A SING N N 6  
3FC C2  H22A SING N N 7  
3FC C3  C4   SING N N 8  
3FC C3  H31  SING N N 9  
3FC C3  H32  SING N N 10 
3FC C4  C5   SING N N 11 
3FC C4  H41  SING N N 12 
3FC C4  H42  SING N N 13 
3FC C5  N6   SING N N 14 
3FC C5  C31  SING N N 15 
3FC C5  H5   SING N N 16 
3FC N6  C7   SING N N 17 
3FC N6  HN6  SING N N 18 
3FC C7  O8   DOUB N N 19 
3FC C7  O9   SING N N 20 
3FC O9  C10  SING N N 21 
3FC C10 C11  SING N N 22 
3FC C10 C27  SING N N 23 
3FC C10 H10  SING N N 24 
3FC C11 C12  SING N N 25 
3FC C11 H111 SING N N 26 
3FC C11 H112 SING N N 27 
3FC C12 N13  DOUB Y N 28 
3FC C12 O16  SING Y N 29 
3FC N13 N14  SING Y N 30 
3FC N14 C15  DOUB Y N 31 
3FC C15 O16  SING Y N 32 
3FC C15 C17  SING N N 33 
3FC C17 C18  DOUB Y N 34 
3FC C17 C22  SING Y N 35 
3FC C18 C19  SING Y N 36 
3FC C18 H18  SING N N 37 
3FC C19 C20  DOUB Y N 38 
3FC C19 H19  SING N N 39 
3FC C20 C21  SING Y N 40 
3FC C20 C23  SING N N 41 
3FC C21 C22  DOUB Y N 42 
3FC C21 H21  SING N N 43 
3FC C22 H22  SING N N 44 
3FC C23 F24  SING N N 45 
3FC C23 F25  SING N N 46 
3FC C23 F26  SING N N 47 
3FC C27 C28  SING N N 48 
3FC C27 C29  SING N N 49 
3FC C27 C30  SING N N 50 
3FC C28 H281 SING N N 51 
3FC C28 H282 SING N N 52 
3FC C28 H283 SING N N 53 
3FC C29 H291 SING N N 54 
3FC C29 H292 SING N N 55 
3FC C29 H293 SING N N 56 
3FC C30 H301 SING N N 57 
3FC C30 H302 SING N N 58 
3FC C30 H303 SING N N 59 
3FC C33 O34  DOUB N N 60 
3FC C33 N35  SING N N 61 
3FC C33 C31  SING N N 62 
3FC N35 N36  SING N N 63 
3FC N35 H35  SING N N 64 
3FC N36 C37  SING N N 65 
3FC N36 C40  SING N N 66 
3FC C37 C38  SING N N 67 
3FC C37 H371 SING N N 68 
3FC C37 H372 SING N N 69 
3FC C38 O39  SING N N 70 
3FC C38 H381 SING N N 71 
3FC C38 H382 SING N N 72 
3FC O39 C40  SING N N 73 
3FC C40 O41  DOUB N N 74 
3FC C31 O32  DOUB N N 75 
# 
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 
3FC SMILES           ACDLabs              10.04 O=C3OCCN3NC(=O)C(=O)C(NC(=O)OC(Cc1nnc(o1)c2ccc(cc2)C(F)(F)F)C(C)(C)C)CCCC 
3FC InChI            InChI                1.02b 
InChI=1/C26H32F3N5O7/c1-5-6-7-17(20(35)21(36)33-34-12-13-39-24(34)38)30-23(37)40-18(25(2,3)4)14-19-31-32-22(41-19)15-8-10-16(11-9-15)26(27,28)29/h8-11,17-18H,5-7,12-14H2,1-4H3,(H,30,37)(H,33,36)/t17-,18+/m0/s1/f/h30,33H 
3FC InChIKey         InChI                1.02b IXXKXSFSQVTOKQ-RYRZISTNDP 
3FC SMILES_CANONICAL CACTVS               3.341 CCCC[C@H](NC(=O)O[C@H](Cc1oc(nn1)c2ccc(cc2)C(F)(F)F)C(C)(C)C)C(=O)C(=O)NN3CCOC3=O 
3FC SMILES           CACTVS               3.341 CCCC[CH](NC(=O)O[CH](Cc1oc(nn1)c2ccc(cc2)C(F)(F)F)C(C)(C)C)C(=O)C(=O)NN3CCOC3=O 
3FC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCC[C@@H](C(=O)C(=O)NN1CCOC1=O)NC(=O)O[C@H](Cc2nnc(o2)c3ccc(cc3)C(F)(F)F)C(C)(C)C 
3FC SMILES           "OpenEye OEToolkits" 1.5.0 CCCCC(C(=O)C(=O)NN1CCOC1=O)NC(=O)OC(Cc2nnc(o2)c3ccc(cc3)C(F)(F)F)C(C)(C)C 
# 
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 
3FC "SYSTEMATIC NAME" ACDLabs              10.04 "(1R)-2,2-dimethyl-1-({5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl}methyl)propyl [(1S)-1-{oxo[(2-oxo-1,3-oxazolidin-3-yl)amino]acetyl}pentyl]carbamate"     
3FC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]butan-2-yl] N-[(3S)-1,2-dioxo-1-[(2-oxo-1,3-oxazolidin-3-yl)amino]heptan-3-yl]carbamate" 
# 
