data_W54
# 
_chem_comp.id                                    W54 
_chem_comp.name                                  "5-(5-(2,6-DICHLORO-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 H20 Cl2 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         WIN54954 
_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                        383.269 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W54 
_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        2HWC 
_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 
W54 C31  C31  C  0 1 N N N 36.481 6.202  125.056 1.136  -0.199 9.762  C31  W54 1  
W54 C3   C3   C  0 1 Y N N 37.591 5.208  125.081 0.383  0.190  8.516  C3   W54 2  
W54 C4   C4   C  0 1 Y N N 38.305 4.657  124.009 0.941  0.598  7.282  C4   W54 3  
W54 C5   C5   C  0 1 Y N N 39.197 3.816  124.550 -0.137 0.832  6.497  C5   W54 4  
W54 O1   O1   O  0 1 Y N N 39.055 3.832  125.891 -1.217 0.571  7.247  O1   W54 5  
W54 N2   N2   N  0 1 Y N N 38.010 4.740  126.209 -0.908 0.211  8.360  N2   W54 6  
W54 C1C  C1C  C  0 1 N N N 40.249 2.920  124.016 -0.126 1.295  5.063  C1C  W54 7  
W54 C2C  C2C  C  0 1 N N N 40.055 1.466  124.419 -0.098 0.079  4.135  C2C  W54 8  
W54 C3C  C3C  C  0 1 N N N 41.207 0.569  123.990 -0.086 0.549  2.679  C3C  W54 9  
W54 C4C  C4C  C  0 1 N N N 40.800 -0.730 123.356 -0.058 -0.666 1.751  C4C  W54 10 
W54 C5C  C5C  C  0 1 N N N 41.855 -1.824 123.445 -0.047 -0.196 0.295  C5C  W54 11 
W54 O1B  O1B  O  0 1 N N N 43.029 -1.329 122.775 -0.021 -1.331 -0.571 O1B  W54 12 
W54 C1B  C1B  C  0 1 Y N N 44.153 -2.110 122.669 -0.012 -0.854 -1.843 C1B  W54 13 
W54 C2B  C2B  C  0 1 Y N N 44.265 -3.262 121.883 1.196  -0.595 -2.477 C2B  W54 14 
W54 CL1  CL1  CL 0 0 N N N 42.923 -3.803 120.953 2.692  -0.880 -1.643 CL1  W54 15 
W54 C3B  C3B  C  0 1 Y N N 45.465 -3.935 121.825 1.209  -0.111 -3.769 C3B  W54 16 
W54 C4B  C4B  C  0 1 Y N N 46.564 -3.490 122.549 0.006  0.117  -4.439 C4B  W54 17 
W54 C5B  C5B  C  0 1 Y N N 46.431 -2.356 123.361 -1.206 -0.144 -3.798 C5B  W54 18 
W54 C6B  C6B  C  0 1 Y N N 45.239 -1.680 123.419 -1.211 -0.633 -2.509 C6B  W54 19 
W54 CL2  CL2  CL 0 0 N N N 45.101 -0.280 124.409 -2.719 -0.958 -1.712 CL2  W54 20 
W54 C2A  C2A  C  0 1 N N N 47.856 -4.160 122.454 0.016  0.636  -5.823 C2A  W54 21 
W54 N3A  N3A  N  0 1 N N N 48.152 -5.315 121.663 -1.065 0.869  -6.500 N3A  W54 22 
W54 C4A  C4A  C  0 1 N N N 49.449 -5.708 121.773 -0.681 1.366  -7.836 C4A  W54 23 
W54 C5A  C5A  C  0 1 N N N 49.927 -4.643 122.744 0.818  0.992  -7.900 C5A  W54 24 
W54 O1A  O1A  O  0 1 N N N 48.913 -3.773 123.087 1.151  0.915  -6.497 O1A  W54 25 
W54 H311 1H31 H  0 0 N N N 35.912 6.640  125.909 1.300  0.684  10.378 H311 W54 26 
W54 H312 2H31 H  0 0 N N N 36.877 7.073  124.484 0.555  -0.930 10.323 H312 W54 27 
W54 H313 3H31 H  0 0 N N N 35.709 5.767  124.378 2.097  -0.632 9.485  H313 W54 28 
W54 H4   H4   H  0 1 N N N 38.185 4.851  122.929 1.985  0.700  7.026  H4   W54 29 
W54 H1C1 1H1C H  0 0 N N N 40.329 3.018  122.908 -1.021 1.884  4.864  H1C1 W54 30 
W54 H1C2 2H1C H  0 0 N N N 41.263 3.280  124.306 0.757  1.908  4.886  H1C2 W54 31 
W54 H2C1 1H2C H  0 0 N N N 39.870 1.378  125.515 0.797  -0.508 4.334  H2C1 W54 32 
W54 H2C2 2H2C H  0 0 N N N 39.083 1.074  124.038 -0.982 -0.532 4.312  H2C2 W54 33 
W54 H3C1 1H3C H  0 0 N N N 41.897 1.126  123.315 -0.982 1.138  2.480  H3C1 W54 34 
W54 H3C2 2H3C H  0 0 N N N 41.888 0.379  124.852 0.797  1.162  2.502  H3C2 W54 35 
W54 H4C1 1H4C H  0 0 N N N 39.832 -1.085 123.780 0.836  -1.254 1.950  H4C1 W54 36 
W54 H4C2 2H4C H  0 0 N N N 40.493 -0.568 122.296 -0.942 -1.278 1.928  H4C2 W54 37 
W54 H5C1 1H5C H  0 0 N N N 42.054 -2.157 124.490 -0.943 0.392  0.096  H5C1 W54 38 
W54 H5C2 2H5C H  0 0 N N N 41.504 -2.805 123.047 0.836  0.416  0.118  H5C2 W54 39 
W54 H3B  H3B  H  0 1 N N N 45.546 -4.836 121.194 2.149  0.090  -4.261 H3B  W54 40 
W54 H5B  H5B  H  0 1 N N N 47.278 -1.989 123.964 -2.138 0.032  -4.314 H5B  W54 41 
W54 H4A1 1H4A H  0 0 N N N 49.622 -6.767 122.074 -1.244 0.856  -8.617 H4A1 W54 42 
W54 H4A2 2H4A H  0 0 N N N 50.020 -5.803 120.820 -0.817 2.446  -7.903 H4A2 W54 43 
W54 H5A1 1H5A H  0 0 N N N 50.395 -5.097 123.647 0.961  0.031  -8.394 H5A1 W54 44 
W54 H5A2 2H5A H  0 0 N N N 50.813 -4.097 122.344 1.396  1.773  -8.394 H5A2 W54 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 
W54 C31 C3   SING N N 1  
W54 C31 H311 SING N N 2  
W54 C31 H312 SING N N 3  
W54 C31 H313 SING N N 4  
W54 C3  C4   SING Y N 5  
W54 C3  N2   DOUB Y N 6  
W54 C4  C5   DOUB Y N 7  
W54 C4  H4   SING N N 8  
W54 C5  O1   SING Y N 9  
W54 C5  C1C  SING N N 10 
W54 O1  N2   SING Y N 11 
W54 C1C C2C  SING N N 12 
W54 C1C H1C1 SING N N 13 
W54 C1C H1C2 SING N N 14 
W54 C2C C3C  SING N N 15 
W54 C2C H2C1 SING N N 16 
W54 C2C H2C2 SING N N 17 
W54 C3C C4C  SING N N 18 
W54 C3C H3C1 SING N N 19 
W54 C3C H3C2 SING N N 20 
W54 C4C C5C  SING N N 21 
W54 C4C H4C1 SING N N 22 
W54 C4C H4C2 SING N N 23 
W54 C5C O1B  SING N N 24 
W54 C5C H5C1 SING N N 25 
W54 C5C H5C2 SING N N 26 
W54 O1B C1B  SING N N 27 
W54 C1B C2B  DOUB Y N 28 
W54 C1B C6B  SING Y N 29 
W54 C2B CL1  SING N N 30 
W54 C2B C3B  SING Y N 31 
W54 C3B C4B  DOUB Y N 32 
W54 C3B H3B  SING N N 33 
W54 C4B C5B  SING Y N 34 
W54 C4B C2A  SING N N 35 
W54 C5B C6B  DOUB Y N 36 
W54 C5B H5B  SING N N 37 
W54 C6B CL2  SING N N 38 
W54 C2A N3A  DOUB N N 39 
W54 C2A O1A  SING N N 40 
W54 N3A C4A  SING N N 41 
W54 C4A C5A  SING N N 42 
W54 C4A H4A1 SING N N 43 
W54 C4A H4A2 SING N N 44 
W54 C5A O1A  SING N N 45 
W54 C5A H5A1 SING N N 46 
W54 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 
W54 SMILES           ACDLabs              10.04 Clc3c(OCCCCCc1onc(c1)C)c(Cl)cc(C2=NCCO2)c3                                                                         
W54 InChI            InChI                1.02b InChI=1/C18H20Cl2N2O3/c1-12-9-14(25-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-24-18/h9-11H,2-8H2,1H3 
W54 InChIKey         InChI                1.02b JJDHAOLOHQTGMG-UHFFFAOYAQ                                                                                          
W54 SMILES_CANONICAL CACTVS               3.341 Cc1cc(CCCCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1                                                                           
W54 SMILES           CACTVS               3.341 Cc1cc(CCCCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1                                                                           
W54 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(on1)CCCCCOc2c(cc(cc2Cl)C3=NCCO3)Cl                                                                           
W54 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(on1)CCCCCOc2c(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 
W54 "SYSTEMATIC NAME" ACDLabs              10.04 5-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methylisoxazole    
W54 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole 
# 
