data_W59
# 
_chem_comp.id                                    W59 
_chem_comp.name                                  "5-(7-(5-HYDRO-4-ETHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H30 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "COMPOUND III(S)" 
_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                        370.485 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W59 
_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        2RS3 
_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 
W59 O1   O1   O 0 1 Y N N 46.483 -4.160 121.676 0.539  1.207  8.863  O1   W59 1  
W59 N2   N2   N 0 1 Y N N 47.610 -4.971 121.347 0.226  0.848  9.974  N2   W59 2  
W59 C3   C3   C 0 1 Y N N 48.474 -4.764 122.291 0.320  -0.443 10.105 C3   W59 3  
W59 C31  C31  C 0 1 N N N 49.781 -5.470 122.249 0.014  -1.250 11.341 C31  W59 4  
W59 C4   C4   C 0 1 Y N N 47.987 -3.857 123.239 0.760  -0.940 8.857  C4   W59 5  
W59 C5   C5   C 0 1 Y N N 46.759 -3.506 122.823 0.891  0.169  8.091  C5   W59 6  
W59 C1C  C1C  C 0 1 N N N 45.694 -2.611 123.321 1.339  0.225  6.653  C1C  W59 7  
W59 C2C  C2C  C 0 1 N N N 44.348 -2.850 122.645 0.121  0.101  5.735  C2C  W59 8  
W59 C3C  C3C  C 0 1 N N N 43.548 -1.573 122.492 0.575  0.158  4.275  C3C  W59 9  
W59 C4C  C4C  C 0 1 N N N 42.352 -1.388 123.364 -0.642 0.033  3.357  C4C  W59 10 
W59 C5C  C5C  C 0 1 N N N 42.075 0.045  123.788 -0.188 0.090  1.897  C5C  W59 11 
W59 C6C  C6C  C 0 1 N N N 40.871 0.672  123.132 -1.405 -0.033 0.979  C6C  W59 12 
W59 C7C  C7C  C 0 1 N N N 40.646 2.115  123.505 -0.951 0.023  -0.480 C7C  W59 13 
W59 O1B  O1B  O 0 1 N N N 39.635 2.132  124.537 -2.088 -0.092 -1.338 O1B  W59 14 
W59 C1B  C1B  C 0 1 Y N N 38.982 3.277  124.911 -1.626 -0.035 -2.613 C1B  W59 15 
W59 C2B  C2B  C 0 1 Y N N 38.756 3.649  126.217 -2.515 -0.124 -3.677 C2B  W59 16 
W59 C3B  C3B  C 0 1 Y N N 38.075 4.819  126.483 -2.049 -0.067 -4.972 C3B  W59 17 
W59 C4B  C4B  C 0 1 Y N N 37.630 5.638  125.460 -0.682 0.079  -5.215 C4B  W59 18 
W59 C5B  C5B  C 0 1 Y N N 37.857 5.238  124.136 0.208  0.161  -4.143 C5B  W59 19 
W59 C6B  C6B  C 0 1 Y N N 38.532 4.077  123.872 -0.265 0.109  -2.850 C6B  W59 20 
W59 C2A  C2A  C 0 1 N N N 36.861 6.850  125.721 -0.178 0.141  -6.603 C2A  W59 21 
W59 N3A  N3A  N 0 1 N N N 36.444 7.354  126.990 1.078  0.277  -6.896 N3A  W59 22 
W59 C4A  C4A  C 0 1 N N S 35.679 8.479  126.907 1.216  0.291  -8.365 C4A  W59 23 
W59 CM1  CM1  C 0 1 N N N 35.902 9.886  127.361 2.348  -0.634 -8.816 CM1  W59 24 
W59 CM2  CM2  C 0 1 N N N 37.322 10.345 127.146 3.682  -0.105 -8.284 CM2  W59 25 
W59 C5A  C5A  C 0 1 N N N 35.639 8.612  125.399 -0.158 -0.252 -8.824 C5A  W59 26 
W59 O1A  O1A  O 0 1 N N N 36.342 7.608  124.769 -0.983 0.062  -7.683 O1A  W59 27 
W59 H311 1H31 H 0 0 N N N 50.524 -5.292 123.061 -1.034 -1.546 11.331 H311 W59 28 
W59 H312 2H31 H 0 0 N N N 49.592 -6.566 122.172 0.643  -2.140 11.358 H312 W59 29 
W59 H313 3H31 H 0 0 N N N 50.267 -5.261 121.267 0.213  -0.647 12.227 H313 W59 30 
W59 H4   H4   H 0 1 N N N 48.482 -3.485 124.151 0.953  -1.966 8.580  H4   W59 31 
W59 H1C1 1H1C H 0 0 N N N 45.600 -2.683 124.429 2.028  -0.595 6.455  H1C1 W59 32 
W59 H1C2 2H1C H 0 0 N N N 45.999 -1.542 123.232 1.840  1.174  6.465  H1C2 W59 33 
W59 H2C1 1H2C H 0 0 N N N 44.475 -3.365 121.664 -0.568 0.921  5.933  H2C1 W59 34 
W59 H2C2 2H2C H 0 0 N N N 43.760 -3.631 123.181 -0.380 -0.848 5.923  H2C2 W59 35 
W59 H3C1 1H3C H 0 0 N N N 44.228 -0.698 122.614 1.265  -0.662 4.077  H3C1 W59 36 
W59 H3C2 2H3C H 0 0 N N N 43.244 -1.457 121.425 1.076  1.107  4.087  H3C2 W59 37 
W59 H4C1 1H4C H 0 0 N N N 41.449 -1.824 122.875 -1.331 0.854  3.555  H4C1 W59 38 
W59 H4C2 2H4C H 0 0 N N N 42.426 -2.045 124.261 -1.143 -0.915 3.545  H4C2 W59 39 
W59 H5C1 1H5C H 0 0 N N N 41.990 0.111  124.897 0.501  -0.729 1.699  H5C1 W59 40 
W59 H5C2 2H5C H 0 0 N N N 42.978 0.678  123.626 0.313  1.040  1.709  H5C2 W59 41 
W59 H6C1 1H6C H 0 0 N N N 40.927 0.559  122.024 -2.095 0.787  1.177  H6C1 W59 42 
W59 H6C2 2H6C H 0 0 N N N 39.956 0.068  123.337 -1.907 -0.982 1.167  H6C2 W59 43 
W59 H7C1 1H7C H 0 0 N N N 41.582 2.642  123.800 -0.261 -0.797 -0.678 H7C1 W59 44 
W59 H7C2 2H7C H 0 0 N N N 40.390 2.758  122.631 -0.450 0.972  -0.668 H7C2 W59 45 
W59 H2B  H2B  H 0 1 N N N 39.117 3.014  127.043 -3.572 -0.237 -3.488 H2B  W59 46 
W59 H3B  H3B  H 0 1 N N N 37.883 5.104  127.531 -2.740 -0.135 -5.799 H3B  W59 47 
W59 H5B  H5B  H 0 1 N N N 37.498 5.846  123.288 1.266  0.274  -4.327 H5B  W59 48 
W59 H6B  H6B  H 0 1 N N N 38.713 3.786  122.823 0.422  0.178  -2.021 H6B  W59 49 
W59 H4A  H4A  H 0 1 N N N 34.878 8.240  127.645 1.375  1.305  -8.731 H4A  W59 50 
W59 HM11 1HM1 H 0 0 N N N 35.177 10.582 126.877 2.379  -0.665 -9.906 HM11 W59 51 
W59 HM12 2HM1 H 0 0 N N N 35.594 10.017 128.424 2.174  -1.637 -8.428 HM12 W59 52 
W59 HM21 1HM2 H 0 0 N N N 37.488 11.394 127.484 4.488  -0.764 -8.605 HM21 W59 53 
W59 HM22 2HM2 H 0 0 N N N 38.046 9.648  127.629 3.856  0.897  -8.672 HM22 W59 54 
W59 HM23 3HM2 H 0 0 N N N 37.629 10.213 126.082 3.651  -0.073 -7.195 HM23 W59 55 
W59 H5A1 1H5A H 0 0 N N N 34.589 8.664  125.026 -0.507 0.267  -9.716 H5A1 W59 56 
W59 H5A2 2H5A H 0 0 N N N 35.993 9.617  125.073 -0.117 -1.329 -8.991 H5A2 W59 57 
# 
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 
W59 O1  N2   SING Y N 1  
W59 O1  C5   SING Y N 2  
W59 N2  C3   DOUB Y N 3  
W59 C3  C31  SING N N 4  
W59 C3  C4   SING Y N 5  
W59 C31 H311 SING N N 6  
W59 C31 H312 SING N N 7  
W59 C31 H313 SING N N 8  
W59 C4  C5   DOUB Y N 9  
W59 C4  H4   SING N N 10 
W59 C5  C1C  SING N N 11 
W59 C1C C2C  SING N N 12 
W59 C1C H1C1 SING N N 13 
W59 C1C H1C2 SING N N 14 
W59 C2C C3C  SING N N 15 
W59 C2C H2C1 SING N N 16 
W59 C2C H2C2 SING N N 17 
W59 C3C C4C  SING N N 18 
W59 C3C H3C1 SING N N 19 
W59 C3C H3C2 SING N N 20 
W59 C4C C5C  SING N N 21 
W59 C4C H4C1 SING N N 22 
W59 C4C H4C2 SING N N 23 
W59 C5C C6C  SING N N 24 
W59 C5C H5C1 SING N N 25 
W59 C5C H5C2 SING N N 26 
W59 C6C C7C  SING N N 27 
W59 C6C H6C1 SING N N 28 
W59 C6C H6C2 SING N N 29 
W59 C7C O1B  SING N N 30 
W59 C7C H7C1 SING N N 31 
W59 C7C H7C2 SING N N 32 
W59 O1B C1B  SING N N 33 
W59 C1B C2B  DOUB Y N 34 
W59 C1B C6B  SING Y N 35 
W59 C2B C3B  SING Y N 36 
W59 C2B H2B  SING N N 37 
W59 C3B C4B  DOUB Y N 38 
W59 C3B H3B  SING N N 39 
W59 C4B C5B  SING Y N 40 
W59 C4B C2A  SING N N 41 
W59 C5B C6B  DOUB Y N 42 
W59 C5B H5B  SING N N 43 
W59 C6B H6B  SING N N 44 
W59 C2A N3A  DOUB N N 45 
W59 C2A O1A  SING N N 46 
W59 N3A C4A  SING N N 47 
W59 C4A CM1  SING N N 48 
W59 C4A C5A  SING N N 49 
W59 C4A H4A  SING N N 50 
W59 CM1 CM2  SING N N 51 
W59 CM1 HM11 SING N N 52 
W59 CM1 HM12 SING N N 53 
W59 CM2 HM21 SING N N 54 
W59 CM2 HM22 SING N N 55 
W59 CM2 HM23 SING N N 56 
W59 C5A O1A  SING N N 57 
W59 C5A H5A1 SING N N 58 
W59 C5A H5A2 SING N N 59 
# 
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 
W59 SMILES           ACDLabs              10.04 N1=C(OCC1CC)c3ccc(OCCCCCCCc2onc(c2)C)cc3                                                                                                        
W59 InChI            InChI                1.02b InChI=1/C22H30N2O3/c1-3-19-16-26-22(23-19)18-10-12-20(13-11-18)25-14-8-6-4-5-7-9-21-15-17(2)24-27-21/h10-13,15,19H,3-9,14,16H2,1-2H3/t19-/m0/s1 
W59 InChIKey         InChI                1.02b PZDSRPCFNWOUFP-IBGZPJMEBT                                                                                                                       
W59 SMILES_CANONICAL CACTVS               3.341 CC[C@H]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)cc2                                                                                                    
W59 SMILES           CACTVS               3.341 CC[CH]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)cc2                                                                                                     
W59 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@H]1COC(=N1)c2ccc(cc2)OCCCCCCCc3cc(no3)C                                                                                                    
W59 SMILES           "OpenEye OEToolkits" 1.5.0 CCC1COC(=N1)c2ccc(cc2)OCCCCCCCc3cc(no3)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 
W59 "SYSTEMATIC NAME" ACDLabs              10.04 5-(7-{4-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-3-methylisoxazole    
W59 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-[7-[4-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]heptyl]-3-methyl-1,2-oxazole 
# 
