data_W33
# 
_chem_comp.id                                    W33 
_chem_comp.name                                  "5-(5-(6-CHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H21 Cl N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "COMPOUND VII" 
_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                        348.824 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W33 
_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        2R07 
_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 
W33 O1   O1   O  0 1 Y N N 38.170 3.879  125.683 0.570  1.205  7.182  O1   W33 1  
W33 N2   N2   N  0 1 Y N N 37.216 4.933  125.678 0.187  0.895  8.287  N2   W33 2  
W33 C3   C3   C  0 1 Y N N 37.758 5.896  125.015 0.157  -0.397 8.438  C3   W33 3  
W33 C31  C31  C  0 1 N N N 37.027 7.178  124.814 -0.259 -1.152 9.674  C31  W33 4  
W33 C4   C4   C  0 1 Y N N 39.041 5.545  124.565 0.586  -0.953 7.211  C4   W33 5  
W33 C5   C5   C  0 1 Y N N 39.258 4.293  124.995 0.841  0.126  6.434  C5   W33 6  
W33 C1C  C1C  C  0 1 N N N 40.382 3.334  124.913 1.332  0.117  5.009  C1C  W33 7  
W33 C2C  C2C  C  0 1 N N N 40.198 2.271  123.830 0.134  0.098  4.057  C2C  W33 8  
W33 C3C  C3C  C  0 1 N N N 41.208 1.131  123.991 0.632  0.088  2.611  C3C  W33 9  
W33 C4C  C4C  C  0 1 N N N 40.992 -0.039 123.066 -0.565 0.069  1.659  C4C  W33 10 
W33 C5C  C5C  C  0 1 N N N 41.768 -1.288 123.441 -0.067 0.059  0.212  C5C  W33 11 
W33 O1B  O1B  O  0 1 N N N 43.130 -0.897 123.689 -1.186 0.041  -0.676 O1B  W33 12 
W33 C1B  C1B  C  0 1 Y N N 44.160 -1.712 123.294 -0.684 0.033  -1.938 C1B  W33 13 
W33 C2B  C2B  C  0 1 Y N N 44.025 -2.891 122.558 0.690  0.043  -2.137 C2B  W33 14 
W33 C3B  C3B  C  0 1 Y N N 45.142 -3.623 122.225 1.202  0.036  -3.416 C3B  W33 15 
W33 C4B  C4B  C  0 1 Y N N 46.408 -3.205 122.611 0.339  0.017  -4.513 C4B  W33 16 
W33 C5B  C5B  C  0 1 Y N N 46.524 -2.016 123.348 -1.042 0.007  -4.309 C5B  W33 17 
W33 C6B  C6B  C  0 1 Y N N 45.417 -1.286 123.682 -1.548 0.010  -3.027 C6B  W33 18 
W33 CL1  CL1  CL 0 0 N N N 45.614 0.165  124.588 -3.265 -0.003 -2.772 CL1  W33 19 
W33 C2A  C2A  C  0 1 N N N 47.631 -3.943 122.300 0.885  0.009  -5.886 C2A  W33 20 
W33 N3A  N3A  N  0 1 N N N 47.714 -5.183 121.599 0.138  -0.007 -6.946 N3A  W33 21 
W33 C4A  C4A  C  0 1 N N N 48.987 -5.632 121.468 1.013  -0.019 -8.135 C4A  W33 22 
W33 C5A  C5A  C  0 1 N N N 49.700 -4.505 122.189 2.383  -0.399 -7.522 C5A  W33 23 
W33 O1A  O1A  O  0 1 N N N 48.818 -3.559 122.653 2.208  0.025  -6.153 O1A  W33 24 
W33 H311 1H31 H  0 0 N N N 37.496 8.011  124.240 0.611  -1.322 10.307 H311 W33 25 
W33 H312 2H31 H  0 0 N N N 36.038 6.948  124.352 -0.999 -0.569 10.223 H312 W33 26 
W33 H313 3H31 H  0 0 N N N 36.723 7.568  125.813 -0.692 -2.110 9.386  H313 W33 27 
W33 H4   H4   H  0 1 N N N 39.753 6.147  123.976 0.689  -1.996 6.953  H4   W33 28 
W33 H1C1 1H1C H  0 0 N N N 41.350 3.870  124.778 1.928  1.011  4.824  H1C1 W33 29 
W33 H1C2 2H1C H  0 0 N N N 40.569 2.859  125.904 1.943  -0.768 4.841  H1C2 W33 30 
W33 H2C1 1H2C H  0 0 N N N 39.150 1.889  123.805 -0.462 -0.795 4.242  H2C1 W33 31 
W33 H2C2 2H2C H  0 0 N N N 40.242 2.715  122.808 -0.477 0.984  4.225  H2C2 W33 32 
W33 H3C1 1H3C H  0 0 N N N 42.248 1.518  123.887 1.228  0.982  2.426  H3C1 W33 33 
W33 H3C2 2H3C H  0 0 N N N 41.235 0.785  125.050 1.244  -0.797 2.443  H3C2 W33 34 
W33 H4C1 1H4C H  0 0 N N N 39.904 -0.269 122.978 -1.161 -0.824 1.844  H4C1 W33 35 
W33 H4C2 2H4C H  0 0 N N N 41.211 0.253  122.012 -1.177 0.955  1.827  H4C2 W33 36 
W33 H5C1 1H5C H  0 0 N N N 41.313 -1.841 124.295 0.529  0.953  0.028  H5C1 W33 37 
W33 H5C2 2H5C H  0 0 N N N 41.681 -2.097 122.679 0.544  -0.826 0.045  H5C2 W33 38 
W33 H2B  H2B  H  0 1 N N N 43.030 -3.245 122.238 1.358  0.058  -1.288 H2B  W33 39 
W33 H3B  H3B  H  0 1 N N N 45.021 -4.552 121.643 2.271  0.044  -3.570 H3B  W33 40 
W33 H5B  H5B  H  0 1 N N N 47.510 -1.645 123.673 -1.713 -0.007 -5.156 H5B  W33 41 
W33 H4A1 1H4A H  0 0 N N N 49.189 -6.664 121.838 0.685  -0.771 -8.852 H4A1 W33 42 
W33 H4A2 2H4A H  0 0 N N N 49.330 -5.852 120.430 1.054  0.966  -8.598 H4A2 W33 43 
W33 H5A1 1H5A H  0 0 N N N 50.348 -4.893 123.009 2.555  -1.474 -7.583 H5A1 W33 44 
W33 H5A2 2H5A H  0 0 N N N 50.487 -4.045 121.546 3.192  0.152  -8.000 H5A2 W33 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 
W33 O1  N2   SING Y N 1  
W33 O1  C5   SING Y N 2  
W33 N2  C3   DOUB Y N 3  
W33 C3  C31  SING N N 4  
W33 C3  C4   SING Y N 5  
W33 C31 H311 SING N N 6  
W33 C31 H312 SING N N 7  
W33 C31 H313 SING N N 8  
W33 C4  C5   DOUB Y N 9  
W33 C4  H4   SING N N 10 
W33 C5  C1C  SING N N 11 
W33 C1C C2C  SING N N 12 
W33 C1C H1C1 SING N N 13 
W33 C1C H1C2 SING N N 14 
W33 C2C C3C  SING N N 15 
W33 C2C H2C1 SING N N 16 
W33 C2C H2C2 SING N N 17 
W33 C3C C4C  SING N N 18 
W33 C3C H3C1 SING N N 19 
W33 C3C H3C2 SING N N 20 
W33 C4C C5C  SING N N 21 
W33 C4C H4C1 SING N N 22 
W33 C4C H4C2 SING N N 23 
W33 C5C O1B  SING N N 24 
W33 C5C H5C1 SING N N 25 
W33 C5C H5C2 SING N N 26 
W33 O1B C1B  SING N N 27 
W33 C1B C2B  DOUB Y N 28 
W33 C1B C6B  SING Y N 29 
W33 C2B C3B  SING Y N 30 
W33 C2B H2B  SING N N 31 
W33 C3B C4B  DOUB Y N 32 
W33 C3B H3B  SING N N 33 
W33 C4B C5B  SING Y N 34 
W33 C4B C2A  SING N N 35 
W33 C5B C6B  DOUB Y N 36 
W33 C5B H5B  SING N N 37 
W33 C6B CL1  SING N N 38 
W33 C2A N3A  DOUB N N 39 
W33 C2A O1A  SING N N 40 
W33 N3A C4A  SING N N 41 
W33 C4A C5A  SING N N 42 
W33 C4A H4A1 SING N N 43 
W33 C4A H4A2 SING N N 44 
W33 C5A O1A  SING N N 45 
W33 C5A H5A1 SING N N 46 
W33 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 
W33 SMILES           ACDLabs              10.04 Clc2c(OCCCCCc1onc(c1)C)ccc(c2)C3=NCCO3                                                                                   
W33 InChI            InChI                1.02b InChI=1/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3 
W33 InChIKey         InChI                1.02b FCSKOFQQCWLGMV-UHFFFAOYAL                                                                                                
W33 SMILES_CANONICAL CACTVS               3.341 Cc1cc(CCCCCOc2ccc(cc2Cl)C3=NCCO3)on1                                                                                     
W33 SMILES           CACTVS               3.341 Cc1cc(CCCCCOc2ccc(cc2Cl)C3=NCCO3)on1                                                                                     
W33 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(on1)CCCCCOc2ccc(cc2Cl)C3=NCCO3                                                                                     
W33 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(on1)CCCCCOc2ccc(cc2Cl)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 
W33 "SYSTEMATIC NAME" ACDLabs              10.04 5-{5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methylisoxazole    
W33 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-[5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole 
# 
