data_W91
# 
_chem_comp.id                                    W91 
_chem_comp.name                                  "5-(3-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PROPYL)-3-METHYL ISOXAZOLE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 Cl2 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         WIN56291 
_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                        355.216 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W91 
_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        2HWB 
_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 
W91 C3   C3   C  0 1 Y N N 38.899 3.975  124.874 0.368  0.268  7.050  C3   W91 1  
W91 C31  C31  C  0 1 N N N 38.062 5.208  124.932 1.112  -0.018 8.329  C31  W91 2  
W91 C4   C4   C  0 1 Y N N 39.632 3.432  123.872 0.935  0.566  5.790  C4   W91 3  
W91 C5   C5   C  0 1 Y N N 40.214 2.299  124.313 -0.137 0.741  4.982  C5   W91 4  
W91 O1   O1   O  0 1 Y N N 39.844 2.099  125.596 -1.222 0.552  5.746  O1   W91 5  
W91 N2   N2   N  0 1 Y N N 39.011 3.224  125.916 -0.922 0.286  6.886  N2   W91 6  
W91 C1C  C1C  C  0 1 N N N 41.152 1.275  123.721 -0.116 1.080  3.513  C1C  W91 7  
W91 C2C  C2C  C  0 1 N N N 40.703 -0.177 123.932 -0.093 -0.210 2.692  C2C  W91 8  
W91 C3C  C3C  C  0 1 N N N 41.867 -1.160 124.210 -0.070 0.133  1.201  C3C  W91 9  
W91 O1B  O1B  O  0 1 N N N 42.699 -1.197 123.034 -0.049 -1.071 0.434  O1B  W91 10 
W91 C1B  C1B  C  0 1 Y N N 43.863 -1.946 122.982 -0.030 -0.704 -0.872 C1B  W91 11 
W91 C2B  C2B  C  0 1 Y N N 43.869 -3.196 122.350 1.183  -0.508 -1.520 C2B  W91 12 
W91 CL2  CL2  CL 0 0 N N N 42.426 -3.824 121.682 2.672  -0.732 -0.656 CL2  W91 13 
W91 C3B  C3B  C  0 1 Y N N 45.050 -3.897 122.215 1.206  -0.137 -2.847 C3B  W91 14 
W91 C4B  C4B  C  0 1 Y N N 46.239 -3.395 122.727 0.008  0.042  -3.541 C4B  W91 15 
W91 C5B  C5B  C  0 1 Y N N 46.219 -2.176 123.421 -1.209 -0.154 -2.887 C5B  W91 16 
W91 C6B  C6B  C  0 1 Y N N 45.044 -1.468 123.553 -1.225 -0.531 -1.561 C6B  W91 17 
W91 CL1  CL1  CL 0 0 N N N 45.054 0.028  124.382 -2.738 -0.777 -0.747 CL1  W91 18 
W91 C2A  C2A  C  0 1 N N N 47.506 -4.095 122.506 0.028  0.441  -4.964 C2A  W91 19 
W91 N3A  N3A  N  0 1 N N N 47.683 -5.327 121.803 -1.047 0.625  -5.664 N3A  W91 20 
W91 C4A  C4A  C  0 1 N N N 48.983 -5.718 121.763 -0.654 1.003  -7.036 C4A  W91 21 
W91 C5A  C5A  C  0 1 N N N 49.608 -4.576 122.526 0.844  0.614  -7.060 C5A  W91 22 
W91 O1A  O1A  O  0 1 N N N 48.665 -3.651 122.934 1.169  0.654  -5.654 O1A  W91 23 
W91 H311 1H31 H  0 0 N N N 37.458 5.654  125.756 1.280  0.913  8.869  H311 W91 24 
W91 H312 2H31 H  0 0 N N N 38.746 6.026  124.610 0.523  -0.695 8.948  H312 W91 25 
W91 H313 3H31 H  0 0 N N N 37.343 5.098  124.086 2.071  -0.481 8.096  H313 W91 26 
W91 H4   H4   H  0 1 N N N 39.738 3.847  122.855 1.981  0.638  5.531  H4   W91 27 
W91 H1C1 1H1C H  0 0 N N N 41.321 1.479  122.638 -1.006 1.656  3.260  H1C1 W91 28 
W91 H1C2 2H1C H  0 0 N N N 42.188 1.424  124.105 0.773  1.668  3.290  H1C2 W91 29 
W91 H2C1 1H2C H  0 0 N N N 39.937 -0.237 124.740 0.797  -0.786 2.945  H2C1 W91 30 
W91 H2C2 2H2C H  0 0 N N N 40.091 -0.527 123.068 -0.982 -0.799 2.916  H2C2 W91 31 
W91 H3C1 1H3C H  0 0 N N N 42.435 -0.907 125.135 -0.961 0.709  0.948  H3C1 W91 32 
W91 H3C2 2H3C H  0 0 N N N 41.515 -2.170 124.524 0.818  0.722  0.978  H3C2 W91 33 
W91 H3B  H3B  H  0 1 N N N 45.043 -4.868 121.692 2.150  0.015  -3.350 H3B  W91 34 
W91 H5B  H5B  H  0 1 N N N 47.140 -1.768 123.869 -2.138 -0.015 -3.421 H5B  W91 35 
W91 H4A1 1H4A H  0 0 N N N 49.199 -6.741 122.148 -1.216 0.432  -7.774 H4A1 W91 36 
W91 H4A2 2H4A H  0 0 N N N 49.403 -5.919 120.750 -0.780 2.074  -7.195 H4A2 W91 37 
W91 H5A1 1H5A H  0 0 N N N 50.211 -4.946 123.387 0.981  -0.386 -7.469 H5A1 W91 38 
W91 H5A2 2H5A H  0 0 N N N 50.421 -4.092 121.936 1.429  1.346  -7.616 H5A2 W91 39 
# 
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 
W91 C3  C31  SING N N 1  
W91 C3  C4   SING Y N 2  
W91 C3  N2   DOUB Y N 3  
W91 C31 H311 SING N N 4  
W91 C31 H312 SING N N 5  
W91 C31 H313 SING N N 6  
W91 C4  C5   DOUB Y N 7  
W91 C4  H4   SING N N 8  
W91 C5  O1   SING Y N 9  
W91 C5  C1C  SING N N 10 
W91 O1  N2   SING Y N 11 
W91 C1C C2C  SING N N 12 
W91 C1C H1C1 SING N N 13 
W91 C1C H1C2 SING N N 14 
W91 C2C C3C  SING N N 15 
W91 C2C H2C1 SING N N 16 
W91 C2C H2C2 SING N N 17 
W91 C3C O1B  SING N N 18 
W91 C3C H3C1 SING N N 19 
W91 C3C H3C2 SING N N 20 
W91 O1B C1B  SING N N 21 
W91 C1B C2B  DOUB Y N 22 
W91 C1B C6B  SING Y N 23 
W91 C2B CL2  SING N N 24 
W91 C2B C3B  SING Y N 25 
W91 C3B C4B  DOUB Y N 26 
W91 C3B H3B  SING N N 27 
W91 C4B C5B  SING Y N 28 
W91 C4B C2A  SING N N 29 
W91 C5B C6B  DOUB Y N 30 
W91 C5B H5B  SING N N 31 
W91 C6B CL1  SING N N 32 
W91 C2A N3A  DOUB N N 33 
W91 C2A O1A  SING N N 34 
W91 N3A C4A  SING N N 35 
W91 C4A C5A  SING N N 36 
W91 C4A H4A1 SING N N 37 
W91 C4A H4A2 SING N N 38 
W91 C5A O1A  SING N N 39 
W91 C5A H5A1 SING N N 40 
W91 C5A H5A2 SING N N 41 
# 
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 
W91 SMILES           ACDLabs              10.04 Clc3c(OCCCc1onc(c1)C)c(Cl)cc(C2=NCCO2)c3                                                                    
W91 InChI            InChI                1.02b InChI=1/C16H16Cl2N2O3/c1-10-7-12(23-20-10)3-2-5-21-15-13(17)8-11(9-14(15)18)16-19-4-6-22-16/h7-9H,2-6H2,1H3 
W91 InChIKey         InChI                1.02b TUGBWRGTMLOFAX-UHFFFAOYAG                                                                                   
W91 SMILES_CANONICAL CACTVS               3.341 Cc1cc(CCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1                                                                      
W91 SMILES           CACTVS               3.341 Cc1cc(CCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1                                                                      
W91 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(on1)CCCOc2c(cc(cc2Cl)C3=NCCO3)Cl                                                                      
W91 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(on1)CCCOc2c(cc(cc2Cl)C3=NCCO3)Cl                                                                      
# 
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 
W91 "SYSTEMATIC NAME" ACDLabs              10.04 5-{3-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]propyl}-3-methylisoxazole    
W91 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-[3-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]propyl]-3-methyl-1,2-oxazole 
# 
