data_W43
# 
_chem_comp.id                                    W43 
_chem_comp.name                                  "5-(7-(6-CHLORO-4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H27 Cl N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "COMPOUND II(R/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                        390.904 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W43 
_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        2RM2 
_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 
W43 O1   O1   O  0 1 Y N N 46.477 -4.270 121.504 -0.607 1.228  -8.921  O1   W43 1  
W43 N2   N2   N  0 1 Y N N 47.599 -5.076 121.173 -0.167 0.944  -10.011 N2   W43 2  
W43 C3   C3   C  0 1 Y N N 48.466 -4.880 122.108 -0.076 -0.343 -10.171 C3   W43 3  
W43 C31  C31  C  0 1 N N N 49.777 -5.586 122.065 0.425  -1.068 -11.393 C31  W43 4  
W43 C4   C4   C  0 1 Y N N 47.984 -3.975 123.063 -0.537 -0.928 -8.969  C4   W43 5  
W43 C5   C5   C  0 1 Y N N 46.756 -3.623 122.656 -0.872 0.132  -8.197  C5   W43 6  
W43 C1C  C1C  C  0 1 N N N 45.701 -2.722 123.179 -1.428 0.089  -6.797  C1C  W43 7  
W43 C2C  C2C  C  0 1 N N N 44.652 -2.354 122.141 -0.277 0.102  -5.790  C2C  W43 8  
W43 C3C  C3C  C  0 1 N N N 43.737 -1.222 122.594 -0.841 0.058  -4.369  C3C  W43 9  
W43 C4C  C4C  C  0 1 N N N 42.810 -1.558 123.731 0.310  0.072  -3.362  C4C  W43 10 
W43 C5C  C5C  C  0 1 N N N 42.004 -0.366 124.252 -0.254 0.028  -1.940  C5C  W43 11 
W43 C6C  C6C  C  0 1 N N N 40.851 0.035  123.342 0.897  0.042  -0.933  C6C  W43 12 
W43 C7C  C7C  C  0 1 N N N 40.620 1.538  123.222 0.333  -0.001 0.487   C7C  W43 13 
W43 O1B  O1B  O  0 1 N N N 39.947 1.993  124.442 1.409  0.011  1.427   O1B  W43 14 
W43 C1B  C1B  C  0 1 Y N N 39.266 3.225  124.512 0.849  -0.029 2.664   C1B  W43 15 
W43 C2B  C2B  C  0 1 Y N N 38.730 3.967  123.435 -0.532 -0.071 2.799   C2B  W43 16 
W43 C3B  C3B  C  0 1 Y N N 38.027 5.142  123.662 -1.103 -0.112 4.052   C3B  W43 17 
W43 C4B  C4B  C  0 1 Y N N 37.846 5.630  124.946 -0.291 -0.111 5.188   C4B  W43 18 
W43 C5B  C5B  C  0 1 Y N N 38.411 4.928  126.013 1.096  -0.062 5.050   C5B  W43 19 
W43 C6B  C6B  C  0 1 Y N N 39.108 3.756  125.798 1.661  -0.027 3.793   C6B  W43 20 
W43 CL1  CL1  CL 0 0 N N N 39.753 2.938  127.162 3.388  0.027  3.619   CL1  W43 21 
W43 C2A  C2A  C  0 1 N N N 37.043 6.833  125.202 -0.901 -0.155 6.534   C2A  W43 22 
W43 N3A  N3A  N  0 1 N N N 36.733 7.388  126.489 -0.203 -0.156 7.628   N3A  W43 23 
W43 C4A  C4A  C  0 1 N N S 35.955 8.503  126.411 -1.132 -0.215 8.773   C4A  W43 24 
W43 CM1  CM1  C  0 1 N N N 36.098 9.915  126.833 -1.274 1.157  9.434   CM1  W43 25 
W43 C5A  C5A  C  0 1 N N N 35.821 8.580  124.902 -2.456 -0.640 8.093   C5A  W43 26 
W43 O1A  O1A  O  0 1 N N N 36.498 7.553  124.275 -2.234 -0.199 6.738   O1A  W43 27 
W43 H311 1H31 H  0 0 N N N 50.526 -5.416 122.873 1.501  -1.223 -11.307 H311 W43 28 
W43 H312 2H31 H  0 0 N N N 49.585 -6.681 121.984 -0.074 -2.033 -11.475 H312 W43 29 
W43 H313 3H31 H  0 0 N N N 50.261 -5.372 121.083 0.213  -0.473 -12.282 H313 W43 30 
W43 H4   H4   H  0 1 N N N 48.483 -3.605 123.974 -0.610 -1.978 -8.726  H4   W43 31 
W43 H1C1 1H1C H  0 0 N N N 45.222 -3.158 124.087 -2.014 -0.820 -6.666  H1C1 W43 32 
W43 H1C2 2H1C H  0 0 N N N 46.150 -1.806 123.628 -2.066 0.958  -6.632  H1C2 W43 33 
W43 H2C1 1H2C H  0 0 N N N 45.128 -2.113 121.162 0.308  1.012  -5.920  H2C1 W43 34 
W43 H2C2 2H2C H  0 0 N N N 44.058 -3.248 121.840 0.360  -0.766 -5.955  H2C2 W43 35 
W43 H3C1 1H3C H  0 0 N N N 44.341 -0.319 122.847 -1.427 -0.851 -4.238  H3C1 W43 36 
W43 H3C2 2H3C H  0 0 N N N 43.153 -0.831 121.727 -1.478 0.927  -4.204  H3C2 W43 37 
W43 H4C1 1H4C H  0 0 N N N 42.130 -2.395 123.447 0.896  0.982  -3.492  H4C1 W43 38 
W43 H4C2 2H4C H  0 0 N N N 43.371 -2.043 124.562 0.947  -0.796 -3.527  H4C2 W43 39 
W43 H5C1 1H5C H  0 0 N N N 41.639 -0.559 125.287 -0.839 -0.881 -1.810  H5C1 W43 40 
W43 H5C2 2H5C H  0 0 N N N 42.671 0.505  124.449 -0.891 0.897  -1.775  H5C2 W43 41 
W43 H6C1 1H6C H  0 0 N N N 40.982 -0.416 122.331 1.483  0.952  -1.064  H6C1 W43 42 
W43 H6C2 2H6C H  0 0 N N N 39.912 -0.475 123.661 1.534  -0.826 -1.098  H6C2 W43 43 
W43 H7C1 1H7C H  0 0 N N N 41.558 2.102  123.011 -0.252 -0.911 0.617   H7C1 W43 44 
W43 H7C2 2H7C H  0 0 N N N 40.066 1.816  122.295 -0.303 0.867  0.652   H7C2 W43 45 
W43 H2B  H2B  H  0 1 N N N 38.863 3.621  122.395 -1.159 -0.072 1.920   H2B  W43 46 
W43 H3B  H3B  H  0 1 N N N 37.605 5.697  122.807 -2.177 -0.146 4.155   H3B  W43 47 
W43 H5B  H5B  H  0 1 N N N 38.304 5.305  127.043 1.727  -0.060 5.927   H5B  W43 48 
W43 H4A  H4A  H  0 1 N N N 35.230 8.271  127.226 -0.810 -0.962 9.498   H4A  W43 49 
W43 HM11 1HM1 H  0 0 N N N 35.461 10.827 126.769 -0.315 1.456  9.859   HM11 W43 50 
W43 HM12 2HM1 H  0 0 N N N 36.329 9.837  127.920 -1.584 1.889  8.688   HM12 W43 51 
W43 HM13 3HM1 H  0 0 N N N 37.053 10.232 126.353 -2.022 1.104  10.225  HM13 W43 52 
W43 H5A1 1H5A H  0 0 N N N 34.750 8.611  124.590 -2.589 -1.721 8.136   H5A1 W43 53 
W43 H5A2 2H5A H  0 0 N N N 36.144 9.574  124.515 -3.308 -0.125 8.538   H5A2 W43 54 
# 
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 
W43 O1  N2   SING Y N 1  
W43 O1  C5   SING Y N 2  
W43 N2  C3   DOUB Y N 3  
W43 C3  C31  SING N N 4  
W43 C3  C4   SING Y N 5  
W43 C31 H311 SING N N 6  
W43 C31 H312 SING N N 7  
W43 C31 H313 SING N N 8  
W43 C4  C5   DOUB Y N 9  
W43 C4  H4   SING N N 10 
W43 C5  C1C  SING N N 11 
W43 C1C C2C  SING N N 12 
W43 C1C H1C1 SING N N 13 
W43 C1C H1C2 SING N N 14 
W43 C2C C3C  SING N N 15 
W43 C2C H2C1 SING N N 16 
W43 C2C H2C2 SING N N 17 
W43 C3C C4C  SING N N 18 
W43 C3C H3C1 SING N N 19 
W43 C3C H3C2 SING N N 20 
W43 C4C C5C  SING N N 21 
W43 C4C H4C1 SING N N 22 
W43 C4C H4C2 SING N N 23 
W43 C5C C6C  SING N N 24 
W43 C5C H5C1 SING N N 25 
W43 C5C H5C2 SING N N 26 
W43 C6C C7C  SING N N 27 
W43 C6C H6C1 SING N N 28 
W43 C6C H6C2 SING N N 29 
W43 C7C O1B  SING N N 30 
W43 C7C H7C1 SING N N 31 
W43 C7C H7C2 SING N N 32 
W43 O1B C1B  SING N N 33 
W43 C1B C2B  DOUB Y N 34 
W43 C1B C6B  SING Y N 35 
W43 C2B C3B  SING Y N 36 
W43 C2B H2B  SING N N 37 
W43 C3B C4B  DOUB Y N 38 
W43 C3B H3B  SING N N 39 
W43 C4B C5B  SING Y N 40 
W43 C4B C2A  SING N N 41 
W43 C5B C6B  DOUB Y N 42 
W43 C5B H5B  SING N N 43 
W43 C6B CL1  SING N N 44 
W43 C2A N3A  DOUB N N 45 
W43 C2A O1A  SING N N 46 
W43 N3A C4A  SING N N 47 
W43 C4A CM1  SING N N 48 
W43 C4A C5A  SING N N 49 
W43 C4A H4A  SING N N 50 
W43 CM1 HM11 SING N N 51 
W43 CM1 HM12 SING N N 52 
W43 CM1 HM13 SING N N 53 
W43 C5A O1A  SING N N 54 
W43 C5A H5A1 SING N N 55 
W43 C5A H5A2 SING N N 56 
# 
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 
W43 SMILES           ACDLabs              10.04 Clc3cc(C1=NC(C)CO1)ccc3OCCCCCCCc2onc(c2)C                                                                                                           
W43 InChI            InChI                1.02b InChI=1/C21H27ClN2O3/c1-15-12-18(27-24-15)8-6-4-3-5-7-11-25-20-10-9-17(13-19(20)22)21-23-16(2)14-26-21/h9-10,12-13,16H,3-8,11,14H2,1-2H3/t16-/m0/s1 
W43 InChIKey         InChI                1.02b WOJFAPUTPSWFLJ-INIZCTEOBR                                                                                                                           
W43 SMILES_CANONICAL CACTVS               3.341 C[C@H]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)c(Cl)c2                                                                                                     
W43 SMILES           CACTVS               3.341 C[CH]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)c(Cl)c2                                                                                                      
W43 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(on1)CCCCCCCOc2ccc(cc2Cl)C3=N[C@H](CO3)C                                                                                                       
W43 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(on1)CCCCCCCOc2ccc(cc2Cl)C3=NC(CO3)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 
W43 "SYSTEMATIC NAME" ACDLabs              10.04 5-(7-{2-chloro-4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-3-methylisoxazole    
W43 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-[7-[2-chloro-4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]heptyl]-3-methyl-1,2-oxazole 
# 
