data_W35
# 
_chem_comp.id                                    W35 
_chem_comp.name                                  "5-(5-(4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H22 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "WIN VI; WIN 52035" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        314.379 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W35 
_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        2R06,1RUG,1RUC,1RUE 
_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 
W35 O1   O1   O 0 1 Y N N 37.915 3.481  125.639 0.511  1.205  6.866  O1   W35 1  
W35 N2   N2   N 0 1 Y N N 36.921 4.496  125.622 0.144  0.926  7.985  N2   W35 2  
W35 C3   C3   C 0 1 Y N N 37.468 5.518  125.055 0.042  -0.360 8.149  C3   W35 3  
W35 C31  C31  C 0 1 N N N 36.686 6.773  124.873 -0.380 -1.079 9.404  C31  W35 4  
W35 C4   C4   C 0 1 Y N N 38.792 5.246  124.688 0.401  -0.950 6.915  C4   W35 5  
W35 C5   C5   C 0 1 Y N N 39.027 3.980  125.061 0.695  0.106  6.121  C5   W35 6  
W35 C1C  C1C  C 0 1 N N N 40.174 3.096  124.670 1.141  0.057  4.682  C1C  W35 7  
W35 C2C  C2C  C 0 1 N N N 39.895 2.137  123.532 -0.084 0.100  3.767  C2C  W35 8  
W35 C3C  C3C  C 0 1 N N N 40.982 1.310  122.861 0.368  0.050  2.306  C3C  W35 9  
W35 C4C  C4C  C 0 1 N N N 40.674 -0.152 122.717 -0.856 0.094  1.391  C4C  W35 10 
W35 C5C  C5C  C 0 1 N N N 41.555 -1.064 123.569 -0.404 0.044  -0.069 C5C  W35 11 
W35 O1B  O1B  O 0 1 N N N 42.916 -0.550 123.512 -1.548 0.085  -0.924 O1B  W35 12 
W35 C1B  C1B  C 0 1 Y N N 43.963 -1.407 123.239 -1.086 0.037  -2.200 C1B  W35 13 
W35 C2B  C2B  C 0 1 Y N N 43.872 -2.561 122.455 -1.982 0.062  -3.262 C2B  W35 14 
W35 C3B  C3B  C 0 1 Y N N 44.989 -3.344 122.246 -1.517 0.014  -4.558 C3B  W35 15 
W35 C4B  C4B  C 0 1 Y N N 46.215 -3.002 122.807 -0.144 -0.058 -4.804 C4B  W35 16 
W35 C5B  C5B  C 0 1 Y N N 46.300 -1.845 123.595 0.751  -0.083 -3.734 C5B  W35 17 
W35 C6B  C6B  C 0 1 Y N N 45.189 -1.060 123.806 0.280  -0.029 -2.441 C6B  W35 18 
W35 C2A  C2A  C 0 1 N N N 47.410 -3.818 122.588 0.357  -0.110 -6.193 C2A  W35 19 
W35 N3A  N3A  N 0 1 N N N 47.461 -5.078 121.909 1.619  -0.179 -6.488 N3A  W35 20 
W35 C4A  C4A  C 0 1 N N N 48.716 -5.601 121.861 1.754  -0.205 -7.957 C4A  W35 21 
W35 C5A  C5A  C 0 1 N N N 49.449 -4.499 122.603 0.349  0.255  -8.418 C5A  W35 22 
W35 O1A  O1A  O 0 1 N N N 48.593 -3.488 122.993 -0.453 -0.096 -7.271 O1A  W35 23 
W35 H311 1H31 H 0 0 N N N 37.158 7.656  124.383 0.498  -1.295 10.013 H311 W35 24 
W35 H312 2H31 H 0 0 N N N 35.745 6.527  124.326 -1.067 -0.449 9.970  H312 W35 25 
W35 H313 3H31 H 0 0 N N N 36.290 7.089  125.866 -0.877 -2.012 9.139  H313 W35 26 
W35 H4   H4   H 0 1 N N N 39.520 5.910  124.193 0.433  -2.000 6.665  H4   W35 27 
W35 H1C1 1H1C H 0 0 N N N 41.071 3.714  124.437 1.783  0.912  4.471  H1C1 W35 28 
W35 H1C2 2H1C H 0 0 N N N 40.546 2.536  125.559 1.694  -0.865 4.505  H1C2 W35 29 
W35 H2C1 1H2C H 0 0 N N N 39.103 1.431  123.876 -0.726 -0.754 3.978  H2C1 W35 30 
W35 H2C2 2H2C H 0 0 N N N 39.371 2.711  122.732 -0.637 1.023  3.944  H2C2 W35 31 
W35 H3C1 1H3C H 0 0 N N N 41.239 1.747  121.868 1.010  0.905  2.095  H3C1 W35 32 
W35 H3C2 2H3C H 0 0 N N N 41.952 1.447  123.392 0.921  -0.871 2.129  H3C2 W35 33 
W35 H4C1 1H4C H 0 0 N N N 39.595 -0.346 122.924 -1.498 -0.760 1.602  H4C1 W35 34 
W35 H4C2 2H4C H 0 0 N N N 40.718 -0.456 121.645 -1.409 1.016  1.568  H4C2 W35 35 
W35 H5C1 1H5C H 0 0 N N N 41.178 -1.176 124.612 0.238  0.899  -0.280 H5C1 W35 36 
W35 H5C2 2H5C H 0 0 N N N 41.484 -2.135 123.269 0.149  -0.878 -0.247 H5C2 W35 37 
W35 H2B  H2B  H 0 1 N N N 42.912 -2.855 121.998 -3.043 0.118  -3.072 H2B  W35 38 
W35 H3B  H3B  H 0 1 N N N 44.901 -4.251 121.625 -2.213 0.033  -5.384 H3B  W35 39 
W35 H5B  H5B  H 0 1 N N N 47.256 -1.547 124.056 1.814  -0.139 -3.920 H5B  W35 40 
W35 H6B  H6B  H 0 1 N N N 45.281 -0.154 124.428 0.973  -0.047 -1.612 H6B  W35 41 
W35 H4A1 1H4A H 0 0 N N N 48.838 -6.634 122.260 2.521  0.493  -8.290 H4A1 W35 42 
W35 H4A2 2H4A H 0 0 N N N 49.106 -5.862 120.849 1.968  -1.213 -8.311 H4A2 W35 43 
W35 H5A1 1H5A H 0 0 N N N 50.021 -4.904 123.470 0.330  1.329  -8.600 H5A1 W35 44 
W35 H5A2 2H5A H 0 0 N N N 50.300 -4.101 122.002 0.027  -0.295 -9.302 H5A2 W35 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 
W35 O1  N2   SING Y N 1  
W35 O1  C5   SING Y N 2  
W35 N2  C3   DOUB Y N 3  
W35 C3  C31  SING N N 4  
W35 C3  C4   SING Y N 5  
W35 C31 H311 SING N N 6  
W35 C31 H312 SING N N 7  
W35 C31 H313 SING N N 8  
W35 C4  C5   DOUB Y N 9  
W35 C4  H4   SING N N 10 
W35 C5  C1C  SING N N 11 
W35 C1C C2C  SING N N 12 
W35 C1C H1C1 SING N N 13 
W35 C1C H1C2 SING N N 14 
W35 C2C C3C  SING N N 15 
W35 C2C H2C1 SING N N 16 
W35 C2C H2C2 SING N N 17 
W35 C3C C4C  SING N N 18 
W35 C3C H3C1 SING N N 19 
W35 C3C H3C2 SING N N 20 
W35 C4C C5C  SING N N 21 
W35 C4C H4C1 SING N N 22 
W35 C4C H4C2 SING N N 23 
W35 C5C O1B  SING N N 24 
W35 C5C H5C1 SING N N 25 
W35 C5C H5C2 SING N N 26 
W35 O1B C1B  SING N N 27 
W35 C1B C2B  DOUB Y N 28 
W35 C1B C6B  SING Y N 29 
W35 C2B C3B  SING Y N 30 
W35 C2B H2B  SING N N 31 
W35 C3B C4B  DOUB Y N 32 
W35 C3B H3B  SING N N 33 
W35 C4B C5B  SING Y N 34 
W35 C4B C2A  SING N N 35 
W35 C5B C6B  DOUB Y N 36 
W35 C5B H5B  SING N N 37 
W35 C6B H6B  SING N N 38 
W35 C2A N3A  DOUB N N 39 
W35 C2A O1A  SING N N 40 
W35 N3A C4A  SING N N 41 
W35 C4A C5A  SING N N 42 
W35 C4A H4A1 SING N N 43 
W35 C4A H4A2 SING N N 44 
W35 C5A O1A  SING N N 45 
W35 C5A H5A1 SING N N 46 
W35 C5A H5A2 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 
W35 SMILES           ACDLabs              10.04 N1=C(OCC1)c3ccc(OCCCCCc2onc(c2)C)cc3                                                                              
W35 InChI            InChI                1.02b InChI=1/C18H22N2O3/c1-14-13-17(23-20-14)5-3-2-4-11-21-16-8-6-15(7-9-16)18-19-10-12-22-18/h6-9,13H,2-5,10-12H2,1H3 
W35 InChIKey         InChI                1.02b IWZDYGHUSXWPPM-UHFFFAOYAP                                                                                         
W35 SMILES_CANONICAL CACTVS               3.341 Cc1cc(CCCCCOc2ccc(cc2)C3=NCCO3)on1                                                                                
W35 SMILES           CACTVS               3.341 Cc1cc(CCCCCOc2ccc(cc2)C3=NCCO3)on1                                                                                
W35 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(on1)CCCCCOc2ccc(cc2)C3=NCCO3                                                                                
W35 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(on1)CCCCCOc2ccc(cc2)C3=NCCO3                                                                                
# 
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 
W35 "SYSTEMATIC NAME" ACDLabs              10.04 5-{5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methylisoxazole    
W35 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-[5-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole 
# 
