data_W11
# 
_chem_comp.id                                    W11 
_chem_comp.name                                  3-{3,5-DIMETHYL-4-[3-(3-METHYL-ISOXAZOL-5-YL)-PROPOXY]-PHENYL}-5-TRIFLUOROMETHYL-[1,2,4]OXADIAZOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H18 F3 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         WIN63843 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-06-15 
_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                        381.349 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W11 
_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        1C8M 
_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 
W11 O1   O1   O 0 1 Y N N 38.769 3.924  124.163 -1.540 0.351  7.057  O1   W11 1  
W11 N2   N2   N 0 1 Y N N 37.611 4.680  124.817 -1.287 0.203  8.231  N2   W11 2  
W11 C3   C3   C 0 1 Y N N 36.987 5.372  123.859 -0.034 0.449  8.486  C3   W11 3  
W11 CM3  CM3  C 0 1 N N N 35.813 6.231  124.262 0.645  0.374  9.829  CM3  W11 4  
W11 C4   C4   C 0 1 Y N N 37.633 5.140  122.595 0.563  0.793  7.252  C4   W11 5  
W11 C5   C5   C 0 1 Y N N 38.693 4.271  122.799 -0.453 0.714  6.361  C5   W11 6  
W11 C1C  C1C  C 0 1 N N N 39.688 3.551  121.957 -0.379 0.982  4.880  C1C  W11 7  
W11 C2C  C2C  C 0 1 N N N 41.002 3.777  122.678 -0.040 -0.315 4.144  C2C  W11 8  
W11 C3C  C3C  C 0 1 N N N 42.100 2.964  122.043 0.034  -0.043 2.640  C3C  W11 9  
W11 O1B  O1B  O 0 1 N N N 42.538 2.397  123.216 0.350  -1.255 1.952  O1B  W11 10 
W11 C1B  C1B  C 0 1 Y N N 43.486 1.340  123.228 0.404  -0.954 0.629  C1B  W11 11 
W11 C2B  C2B  C 0 1 Y N N 44.809 1.730  123.547 1.604  -0.552 0.057  C2B  W11 12 
W11 CM2  CM2  C 0 1 N N N 45.044 3.154  123.785 2.845  -0.452 0.906  CM2  W11 13 
W11 C3B  C3B  C 0 1 Y N N 45.896 0.892  123.603 1.661  -0.246 -1.285 C3B  W11 14 
W11 C4B  C4B  C 0 1 Y N N 45.622 -0.451 123.301 0.513  -0.339 -2.069 C4B  W11 15 
W11 C5B  C5B  C 0 1 Y N N 44.343 -0.999 122.974 -0.690 -0.742 -1.493 C5B  W11 16 
W11 C6B  C6B  C 0 1 Y N N 43.245 -0.090 122.949 -0.740 -1.052 -0.150 C6B  W11 17 
W11 CM6  CM6  C 0 1 N N N 41.866 -0.788 122.689 -2.041 -1.488 0.473  CM6  W11 18 
W11 C2A  C2A  C 0 1 Y N N 46.768 -1.283 123.171 0.571  -0.010 -3.514 C2A  W11 19 
W11 N1A  N1A  N 0 1 Y N N 48.015 -0.816 123.577 1.628  0.377  -4.180 N1A  W11 20 
W11 N3A  N3A  N 0 1 Y N N 46.708 -2.573 122.545 -0.456 -0.061 -4.391 N3A  W11 21 
W11 C3A  C3A  C 0 1 Y N N 48.102 -2.899 122.579 0.044  0.311  -5.543 C3A  W11 22 
W11 CM4  CM4  C 0 1 N N N 48.764 -4.128 121.923 -0.700 0.425  -6.848 CM4  W11 23 
W11 O1A  O1A  O 0 1 Y N N 49.004 -1.972 123.163 1.341  0.566  -5.344 O1A  W11 24 
W11 F1   F1   F 0 1 N N N 47.781 -4.755 121.137 0.179  0.846  -7.851 F1   W11 25 
W11 F2   F2   F 0 1 N N N 49.194 -4.915 122.927 -1.235 -0.820 -7.190 F2   W11 26 
W11 F3   F3   F 0 1 N N N 49.831 -3.808 121.165 -1.735 1.357  -6.714 F3   W11 27 
W11 HM31 1HM3 H 0 0 N N N 35.292 6.808  123.462 0.585  1.345  10.320 HM31 W11 28 
W11 HM32 2HM3 H 0 0 N N N 35.068 5.603  124.805 0.150  -0.375 10.445 HM32 W11 29 
W11 HM33 3HM3 H 0 0 N N N 36.130 6.929  125.071 1.691  0.100  9.692  HM33 W11 30 
W11 H41  1H4  H 0 1 N N N 37.356 5.565  121.615 1.593  1.058  7.063  H41  W11 31 
W11 H1C1 1H1C H 0 0 N N N 39.443 2.479  121.771 -1.340 1.358  4.530  H1C1 W11 32 
W11 H1C2 2H1C H 0 0 N N N 39.692 3.859  120.885 0.394  1.724  4.683  H1C2 W11 33 
W11 H2C1 1H2C H 0 0 N N N 41.265 4.859  122.730 0.920  -0.691 4.494  H2C1 W11 34 
W11 H2C2 2H2C H 0 0 N N N 40.915 3.573  123.770 -0.814 -1.057 4.340  H2C2 W11 35 
W11 H3C1 1H3C H 0 0 N N N 41.821 2.278  121.208 -0.926 0.332  2.290  H3C1 W11 36 
W11 H3C2 2H3C H 0 0 N N N 42.848 3.503  121.417 0.808  0.698  2.443  H3C2 W11 37 
W11 HM21 1HM2 H 0 0 N N N 46.086 3.461  124.036 3.370  -1.408 0.897  HM21 W11 38 
W11 HM22 2HM2 H 0 0 N N N 44.684 3.741  122.908 3.497  0.323  0.506  HM22 W11 39 
W11 HM23 3HM2 H 0 0 N N N 44.348 3.518  124.576 2.567  -0.201 1.929  HM23 W11 40 
W11 H3B  H3B  H 0 1 N N N 46.900 1.264  123.867 2.595  0.065  -1.729 H3B  W11 41 
W11 H5B  H5B  H 0 1 N N N 44.209 -2.071 122.751 -1.582 -0.815 -2.098 H5B  W11 42 
W11 HM61 1HM6 H 0 0 N N N 41.684 -1.867 122.478 -2.131 -2.572 0.405  HM61 W11 43 
W11 HM62 2HM6 H 0 0 N N N 41.224 -0.534 123.564 -2.060 -1.186 1.520  HM62 W11 44 
W11 HM63 3HM6 H 0 0 N N N 41.392 -0.227 121.849 -2.872 -1.021 -0.055 HM63 W11 45 
# 
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 
W11 O1  N2   SING Y N 1  
W11 O1  C5   SING Y N 2  
W11 N2  C3   DOUB Y N 3  
W11 C3  CM3  SING N N 4  
W11 C3  C4   SING Y N 5  
W11 CM3 HM31 SING N N 6  
W11 CM3 HM32 SING N N 7  
W11 CM3 HM33 SING N N 8  
W11 C4  C5   DOUB Y N 9  
W11 C4  H41  SING N N 10 
W11 C5  C1C  SING N N 11 
W11 C1C C2C  SING N N 12 
W11 C1C H1C1 SING N N 13 
W11 C1C H1C2 SING N N 14 
W11 C2C C3C  SING N N 15 
W11 C2C H2C1 SING N N 16 
W11 C2C H2C2 SING N N 17 
W11 C3C O1B  SING N N 18 
W11 C3C H3C1 SING N N 19 
W11 C3C H3C2 SING N N 20 
W11 O1B C1B  SING N N 21 
W11 C1B C2B  DOUB Y N 22 
W11 C1B C6B  SING Y N 23 
W11 C2B CM2  SING N N 24 
W11 C2B C3B  SING Y N 25 
W11 CM2 HM21 SING N N 26 
W11 CM2 HM22 SING N N 27 
W11 CM2 HM23 SING N N 28 
W11 C3B C4B  DOUB Y N 29 
W11 C3B H3B  SING N N 30 
W11 C4B C5B  SING Y N 31 
W11 C4B C2A  SING N N 32 
W11 C5B C6B  DOUB Y N 33 
W11 C5B H5B  SING N N 34 
W11 C6B CM6  SING N N 35 
W11 CM6 HM61 SING N N 36 
W11 CM6 HM62 SING N N 37 
W11 CM6 HM63 SING N N 38 
W11 C2A N1A  DOUB Y N 39 
W11 C2A N3A  SING Y N 40 
W11 N1A O1A  SING Y N 41 
W11 N3A C3A  DOUB Y N 42 
W11 C3A CM4  SING N N 43 
W11 C3A O1A  SING Y N 44 
W11 CM4 F1   SING N N 45 
W11 CM4 F2   SING N N 46 
W11 CM4 F3   SING N N 47 
# 
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 
W11 SMILES           ACDLabs              10.04 FC(F)(F)c1nc(no1)c3cc(c(OCCCc2onc(c2)C)c(c3)C)C                                                                          
W11 InChI            InChI                1.02b InChI=1/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3 
W11 InChIKey         InChI                1.02b KQOXLKOJHVFTRN-UHFFFAOYAQ                                                                                                
W11 SMILES_CANONICAL CACTVS               3.341 Cc1cc(CCCOc2c(C)cc(cc2C)c3noc(n3)C(F)(F)F)on1                                                                            
W11 SMILES           CACTVS               3.341 Cc1cc(CCCOc2c(C)cc(cc2C)c3noc(n3)C(F)(F)F)on1                                                                            
W11 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3nc(on3)C(F)(F)F                                                                            
W11 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3nc(on3)C(F)(F)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 
W11 "SYSTEMATIC NAME" ACDLabs              10.04 3-{3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl}-5-(trifluoromethyl)-1,2,4-oxadiazole    
W11 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole 
# 
