data_W03
# 
_chem_comp.id                                    W03 
_chem_comp.name                                  2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2-METHYL-4-ISOXAZOLYL]-PHENOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H22 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         WIN65099 
_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                        326.390 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W03 
_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        1QJY 
_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 
W03 O1   O1   O 0 1 Y N N 129.983 -124.593 12.046 -0.989 -0.853 -5.968 O1   W03 1  
W03 N2   N2   N 0 1 Y N N 128.953 -124.924 12.946 -0.736 -0.563 -7.114 N2   W03 2  
W03 C3   C3   C 0 1 Y N N 128.324 -123.817 13.190 0.510  -0.215 -7.257 C3   W03 3  
W03 CM3  CM3  C 0 1 N N N 127.168 -123.812 14.111 1.188  0.209  -8.534 CM3  W03 4  
W03 C4   C4   C 0 1 Y N N 128.887 -122.753 12.492 1.100  -0.310 -5.976 C4   W03 5  
W03 C5   C5   C 0 1 Y N N 129.908 -123.278 11.799 0.088  -0.732 -5.180 C5   W03 6  
W03 C1C  C1C  C 0 1 N N N 130.943 -122.751 10.883 0.158  -1.004 -3.699 C1C  W03 7  
W03 C2C  C2C  C 0 1 N N N 132.362 -123.059 11.332 -0.170 0.275  -2.929 C2C  W03 8  
W03 C3C  C3C  C 0 1 N N N 133.374 -122.559 10.319 -0.099 -0.001 -1.426 C3C  W03 9  
W03 O1B  O1B  O 0 1 N N N 133.994 -123.651 9.706  -0.406 1.194  -0.706 O1B  W03 10 
W03 C1B  C1B  C 0 1 Y N N 134.880 -123.473 8.689  -0.327 0.889  0.615  C1B  W03 11 
W03 C2B  C2B  C 0 1 Y N N 136.289 -123.615 8.877  0.877  1.032  1.288  C2B  W03 12 
W03 CM2  CM2  C 0 1 N N N 136.804 -124.065 10.207 2.096  1.527  0.553  CM2  W03 13 
W03 C3B  C3B  C 0 1 Y N N 137.226 -123.342 7.833  0.960  0.722  2.630  C3B  W03 14 
W03 C4B  C4B  C 0 1 Y N N 136.751 -122.905 6.563  -0.167 0.265  3.309  C4B  W03 15 
W03 C5B  C5B  C 0 1 Y N N 135.358 -122.772 6.361  -1.374 0.118  2.629  C5B  W03 16 
W03 C6B  C6B  C 0 1 Y N N 134.449 -123.055 7.391  -1.452 0.433  1.288  C6B  W03 17 
W03 CM6  CM6  C 0 1 N N N 132.999 -122.937 7.026  -2.759 0.278  0.553  CM6  W03 18 
W03 C2A  C2A  C 0 1 Y N N 137.617 -122.633 5.442  -0.081 -0.069 4.752  C2A  W03 19 
W03 C1A  C1A  C 0 1 Y N N 137.200 -121.871 4.404  -1.016 0.198  5.695  C1A  W03 20 
W03 N3A  N3A  N 0 1 Y N N 138.929 -122.935 5.290  0.946  -0.692 5.370  N3A  W03 21 
W03 C4A  C4A  C 0 1 Y N N 139.280 -122.354 4.163  0.661  -0.815 6.633  C4A  W03 22 
W03 CM4  CM4  C 0 1 N N N 140.669 -122.497 3.676  1.544  -1.459 7.671  CM4  W03 23 
W03 O5A  O5A  O 0 1 Y N N 138.253 -121.676 3.571  -0.541 -0.272 6.865  O5A  W03 24 
W03 HM33 3HM3 H 0 0 N N N 126.627 -122.859 14.320 1.100  1.290  -8.649 HM33 W03 25 
W03 HM32 2HM3 H 0 0 N N N 126.428 -124.566 13.753 2.241  -0.067 -8.495 HM32 W03 26 
W03 HM31 1HM3 H 0 0 N N N 127.488 -124.257 15.081 0.713  -0.285 -9.380 HM31 W03 27 
W03 H4   H4   H 0 1 N N N 128.581 -121.693 12.488 2.122  -0.100 -5.697 H4   W03 28 
W03 H1C2 2H1C H 0 0 N N N 130.770 -123.112 9.842  1.162  -1.337 -3.438 H1C2 W03 29 
W03 H1C1 1H1C H 0 0 N N N 130.808 -121.655 10.723 -0.561 -1.780 -3.438 H1C1 W03 30 
W03 H2C2 2H2C H 0 0 N N N 132.567 -122.656 12.351 -1.174 0.608  -3.190 H2C2 W03 31 
W03 H2C1 1H2C H 0 0 N N N 132.498 -124.144 11.547 0.549  1.051  -3.190 H2C1 W03 32 
W03 H3C2 2H3C H 0 0 N N N 132.919 -121.860 9.577  0.905  -0.334 -1.165 H3C2 W03 33 
W03 H3C1 1H3C H 0 0 N N N 134.110 -121.854 10.770 -0.818 -0.777 -1.165 H3C1 W03 34 
W03 HM23 3HM2 H 0 0 N N N 137.903 -124.175 10.353 2.638  0.678  0.137  HM23 W03 35 
W03 HM22 2HM2 H 0 0 N N N 136.404 -123.384 10.994 1.789  2.192  -0.253 HM22 W03 36 
W03 HM21 1HM2 H 0 0 N N N 136.307 -125.026 10.476 2.743  2.067  1.244  HM21 W03 37 
W03 H3B  H3B  H 0 1 N N N 138.308 -123.467 8.006  1.898  0.834  3.153  H3B  W03 38 
W03 H5B  H5B  H 0 1 N N N 134.973 -122.441 5.381  -2.250 -0.236 3.152  H5B  W03 39 
W03 HM63 3HM6 H 0 0 N N N 132.663 -122.611 6.014  -2.824 -0.727 0.137  HM63 W03 40 
W03 HM62 2HM6 H 0 0 N N N 132.515 -123.918 7.242  -3.586 0.440  1.244  HM62 W03 41 
W03 HM61 1HM6 H 0 0 N N N 132.516 -122.266 7.774  -2.810 1.009  -0.253 HM61 W03 42 
W03 H1A  H1A  H 0 1 N N N 136.179 -121.477 4.261  -1.963 0.694  5.539  H1A  W03 43 
W03 HM43 3HM4 H 0 0 N N N 140.966 -122.004 2.720  1.053  -1.416 8.643  HM43 W03 44 
W03 HM42 2HM4 H 0 0 N N N 141.365 -122.164 4.480  1.723  -2.500 7.400  HM42 W03 45 
W03 HM41 1HM4 H 0 0 N N N 140.913 -123.582 3.609  2.494  -0.928 7.720  HM41 W03 46 
# 
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 
W03 O1  N2   SING Y N 1  
W03 O1  C5   SING Y N 2  
W03 N2  C3   DOUB Y N 3  
W03 C3  CM3  SING N N 4  
W03 C3  C4   SING Y N 5  
W03 CM3 HM33 SING N N 6  
W03 CM3 HM32 SING N N 7  
W03 CM3 HM31 SING N N 8  
W03 C4  C5   DOUB Y N 9  
W03 C4  H4   SING N N 10 
W03 C5  C1C  SING N N 11 
W03 C1C C2C  SING N N 12 
W03 C1C H1C2 SING N N 13 
W03 C1C H1C1 SING N N 14 
W03 C2C C3C  SING N N 15 
W03 C2C H2C2 SING N N 16 
W03 C2C H2C1 SING N N 17 
W03 C3C O1B  SING N N 18 
W03 C3C H3C2 SING N N 19 
W03 C3C H3C1 SING N N 20 
W03 O1B C1B  SING N N 21 
W03 C1B C2B  DOUB Y N 22 
W03 C1B C6B  SING Y N 23 
W03 C2B CM2  SING N N 24 
W03 C2B C3B  SING Y N 25 
W03 CM2 HM23 SING N N 26 
W03 CM2 HM22 SING N N 27 
W03 CM2 HM21 SING N N 28 
W03 C3B C4B  DOUB Y N 29 
W03 C3B H3B  SING N N 30 
W03 C4B C5B  SING Y N 31 
W03 C4B C2A  SING N N 32 
W03 C5B C6B  DOUB Y N 33 
W03 C5B H5B  SING N N 34 
W03 C6B CM6  SING N N 35 
W03 CM6 HM63 SING N N 36 
W03 CM6 HM62 SING N N 37 
W03 CM6 HM61 SING N N 38 
W03 C2A C1A  DOUB Y N 39 
W03 C2A N3A  SING Y N 40 
W03 C1A O5A  SING Y N 41 
W03 C1A H1A  SING N N 42 
W03 N3A C4A  DOUB Y N 43 
W03 C4A CM4  SING N N 44 
W03 C4A O5A  SING Y N 45 
W03 CM4 HM43 SING N N 46 
W03 CM4 HM42 SING N N 47 
W03 CM4 HM41 SING N N 48 
# 
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 
W03 SMILES           ACDLabs              10.04 o1cc(nc1C)c3cc(c(OCCCc2onc(c2)C)c(c3)C)C                                                                       
W03 InChI            InChI                1.02b InChI=1/C19H22N2O3/c1-12-8-16(18-11-23-15(4)20-18)9-13(2)19(12)22-7-5-6-17-10-14(3)21-24-17/h8-11H,5-7H2,1-4H3 
W03 InChIKey         InChI                1.02b SLPKYEWAKMNCPT-UHFFFAOYAA                                                                                      
W03 SMILES_CANONICAL CACTVS               3.341 Cc1occ(n1)c2cc(C)c(OCCCc3onc(C)c3)c(C)c2                                                                       
W03 SMILES           CACTVS               3.341 Cc1occ(n1)c2cc(C)c(OCCCc3onc(C)c3)c(C)c2                                                                       
W03 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3coc(n3)C                                                                         
W03 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3coc(n3)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 
W03 "SYSTEMATIC NAME" ACDLabs              10.04 5-{3-[2,6-dimethyl-4-(2-methyl-1,3-oxazol-4-yl)phenoxy]propyl}-3-methylisoxazole    
W03 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-[3-[2,6-dimethyl-4-(2-methyl-1,3-oxazol-4-yl)phenoxy]propyl]-3-methyl-1,2-oxazole 
# 
