data_W84
# 
_chem_comp.id                                    W84 
_chem_comp.name                                  "5-(7-(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 H28 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "WIN I(S); WIN 52084 (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                        356.459 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W84 
_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        1RUH,2RS1,1RUI 
_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 
W84 O1   O1   O 0 1 Y N N 46.541 -4.140 121.733 0.415  -1.220 -8.557  O1   W84 1  
W84 N2   N2   N 0 1 Y N N 47.671 -4.938 121.425 0.061  -0.867 -9.658  N2   W84 2  
W84 C3   C3   C 0 1 Y N N 48.521 -4.728 122.372 0.147  0.424  -9.797  C3   W84 3  
W84 C31  C31  C 0 1 N N N 49.834 -5.425 122.350 -0.204 1.225  -11.024 C31  W84 4  
W84 C4   C4   C 0 1 Y N N 48.019 -3.821 123.315 0.630  0.927  -8.567  C4   W84 5  
W84 C5   C5   C 0 1 Y N N 46.799 -3.484 122.883 0.792  -0.178 -7.802  C5   W84 6  
W84 C1C  C1C  C 0 1 N N N 45.728 -2.596 123.367 1.290  -0.227 -6.381  C1C  W84 7  
W84 C2C  C2C  C 0 1 N N N 44.475 -2.666 122.522 0.106  -0.102 -5.421  C2C  W84 8  
W84 C3C  C3C  C 0 1 N N N 43.645 -1.404 122.618 0.612  -0.152 -3.978  C3C  W84 9  
W84 C4C  C4C  C 0 1 N N N 42.464 -1.496 123.535 -0.572 -0.027 -3.017  C4C  W84 10 
W84 C5C  C5C  C 0 1 N N N 41.935 -0.144 123.996 -0.065 -0.077 -1.574  C5C  W84 11 
W84 C6C  C6C  C 0 1 N N N 40.665 0.257  123.268 -1.250 0.047  -0.614  C6C  W84 12 
W84 C7C  C7C  C 0 1 N N N 40.397 1.739  123.230 -0.744 -0.001 0.829   C7C  W84 13 
W84 O1B  O1B  O 0 1 N N N 40.152 2.135  124.588 -1.850 0.114  1.726   O1B  W84 14 
W84 C1B  C1B  C 0 1 Y N N 39.372 3.226  124.900 -1.342 0.064  2.984   C1B  W84 15 
W84 C2B  C2B  C 0 1 Y N N 39.053 3.609  126.203 -2.192 0.155  4.079   C2B  W84 16 
W84 C3B  C3B  C 0 1 Y N N 38.284 4.732  126.420 -1.680 0.104  5.357   C3B  W84 17 
W84 C4B  C4B  C 0 1 Y N N 37.814 5.491  125.361 -0.305 -0.037 5.551   C4B  W84 18 
W84 C5B  C5B  C 0 1 Y N N 38.108 5.089  124.049 0.546  -0.121 4.448   C5B  W84 19 
W84 C6B  C6B  C 0 1 Y N N 38.882 3.967  123.823 0.026  -0.076 3.173   C6B  W84 20 
W84 C2A  C2A  C 0 1 N N N 37.084 6.731  125.613 0.247  -0.092 6.921   C2A  W84 21 
W84 N3A  N3A  N 0 1 N N N 36.623 7.182  126.885 1.515  -0.223 7.168   N3A  W84 22 
W84 C4A  C4A  C 0 1 N N S 36.019 8.390  126.830 1.703  -0.250 8.632   C4A  W84 23 
W84 CM1  CM1  C 0 1 N N N 36.312 9.704  127.450 2.234  1.092  9.139   CM1  W84 24 
W84 C5A  C5A  C 0 1 N N N 36.138 8.634  125.332 0.261  -0.501 9.138   C5A  W84 25 
W84 O1A  O1A  O 0 1 N N N 36.776 7.589  124.698 -0.518 -0.011 8.029   O1A  W84 26 
W84 H311 1H31 H 0 0 N N N 50.568 -5.243 123.168 -1.253 1.519  -10.978 H311 W84 27 
W84 H312 2H31 H 0 0 N N N 49.651 -6.522 122.273 0.420  2.116  -11.068 H312 W84 28 
W84 H313 3H31 H 0 0 N N N 50.330 -5.214 121.374 -0.036 0.619  -11.915 H313 W84 29 
W84 H4   H4   H 0 1 N N N 48.498 -3.440 124.232 0.830  1.954  -8.302  H4   W84 30 
W84 H1C1 1H1C H 0 0 N N N 45.497 -2.798 124.438 1.984  0.595  -6.211  H1C1 W84 31 
W84 H1C2 2H1C H 0 0 N N N 46.091 -1.545 123.454 1.800  -1.174 -6.207  H1C2 W84 32 
W84 H2C1 1H2C H 0 0 N N N 44.718 -2.907 121.461 -0.587 -0.925 -5.591  H2C1 W84 33 
W84 H2C2 2H2C H 0 0 N N N 43.868 -3.566 122.775 -0.404 0.844  -5.594  H2C2 W84 34 
W84 H3C1 1H3C H 0 0 N N N 44.288 -0.539 122.903 1.306  0.670  -3.807  H3C1 W84 35 
W84 H3C2 2H3C H 0 0 N N N 43.320 -1.077 121.602 1.122  -1.099 -3.804  H3C2 W84 36 
W84 H4C1 1H4C H 0 0 N N N 41.649 -2.097 123.067 -1.266 -0.850 -3.187  H4C1 W84 37 
W84 H4C2 2H4C H 0 0 N N N 42.697 -2.145 124.410 -1.082 0.919  -3.191  H4C2 W84 38 
W84 H5C1 1H5C H 0 0 N N N 41.788 -0.124 125.101 0.628  0.746  -1.404  H5C1 W84 39 
W84 H5C2 2H5C H 0 0 N N N 42.716 0.645  123.906 0.444  -1.024 -1.400  H5C2 W84 40 
W84 H6C1 1H6C H 0 0 N N N 40.664 -0.161 122.234 -1.944 -0.775 -0.784  H6C1 W84 41 
W84 H6C2 2H6C H 0 0 N N N 39.788 -0.282 123.696 -1.760 0.995  -0.787  H6C2 W84 42 
W84 H7C1 1H7C H 0 0 N N N 41.207 2.324  122.736 -0.050 0.821  0.999   H7C1 W84 43 
W84 H7C2 2H7C H 0 0 N N N 39.577 2.024  122.529 -0.233 -0.949 1.002   H7C2 W84 44 
W84 H2B  H2B  H 0 1 N N N 39.410 3.021  127.065 -3.256 0.264  3.928   H2B  W84 45 
W84 H3B  H3B  H 0 1 N N N 38.041 5.027  127.454 -2.342 0.174  6.207   H3B  W84 46 
W84 H5B  H5B  H 0 1 N N N 37.726 5.660  123.186 1.611  -0.231 4.595   H5B  W84 47 
W84 H6B  H6B  H 0 1 N N N 39.107 3.664  122.786 0.685  -0.146 2.320   H6B  W84 48 
W84 H4A  H4A  H 0 1 N N N 35.129 8.201  127.475 2.366  -1.064 8.924   H4A  W84 49 
W84 HM11 1HM1 H 0 0 N N N 35.813 10.700 127.404 3.227  1.269  8.727   HM11 W84 50 
W84 HM12 2HM1 H 0 0 N N N 36.367 9.480  128.540 1.562  1.891  8.825   HM12 W84 51 
W84 HM13 3HM1 H 0 0 N N N 37.364 9.915  127.148 2.290  1.072  10.228  HM13 W84 52 
W84 H5A1 1H5A H 0 0 N N N 35.143 8.843  124.872 0.084  -1.564 9.303   H5A1 W84 53 
W84 H5A2 2H5A H 0 0 N N N 36.636 9.607  125.115 0.059  0.072  10.043  H5A2 W84 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 
W84 O1  N2   SING Y N 1  
W84 O1  C5   SING Y N 2  
W84 N2  C3   DOUB Y N 3  
W84 C3  C31  SING N N 4  
W84 C3  C4   SING Y N 5  
W84 C31 H311 SING N N 6  
W84 C31 H312 SING N N 7  
W84 C31 H313 SING N N 8  
W84 C4  C5   DOUB Y N 9  
W84 C4  H4   SING N N 10 
W84 C5  C1C  SING N N 11 
W84 C1C C2C  SING N N 12 
W84 C1C H1C1 SING N N 13 
W84 C1C H1C2 SING N N 14 
W84 C2C C3C  SING N N 15 
W84 C2C H2C1 SING N N 16 
W84 C2C H2C2 SING N N 17 
W84 C3C C4C  SING N N 18 
W84 C3C H3C1 SING N N 19 
W84 C3C H3C2 SING N N 20 
W84 C4C C5C  SING N N 21 
W84 C4C H4C1 SING N N 22 
W84 C4C H4C2 SING N N 23 
W84 C5C C6C  SING N N 24 
W84 C5C H5C1 SING N N 25 
W84 C5C H5C2 SING N N 26 
W84 C6C C7C  SING N N 27 
W84 C6C H6C1 SING N N 28 
W84 C6C H6C2 SING N N 29 
W84 C7C O1B  SING N N 30 
W84 C7C H7C1 SING N N 31 
W84 C7C H7C2 SING N N 32 
W84 O1B C1B  SING N N 33 
W84 C1B C2B  DOUB Y N 34 
W84 C1B C6B  SING Y N 35 
W84 C2B C3B  SING Y N 36 
W84 C2B H2B  SING N N 37 
W84 C3B C4B  DOUB Y N 38 
W84 C3B H3B  SING N N 39 
W84 C4B C5B  SING Y N 40 
W84 C4B C2A  SING N N 41 
W84 C5B C6B  DOUB Y N 42 
W84 C5B H5B  SING N N 43 
W84 C6B H6B  SING N N 44 
W84 C2A N3A  DOUB N N 45 
W84 C2A O1A  SING N N 46 
W84 N3A C4A  SING N N 47 
W84 C4A CM1  SING N N 48 
W84 C4A C5A  SING N N 49 
W84 C4A H4A  SING N N 50 
W84 CM1 HM11 SING N N 51 
W84 CM1 HM12 SING N N 52 
W84 CM1 HM13 SING N N 53 
W84 C5A O1A  SING N N 54 
W84 C5A H5A1 SING N N 55 
W84 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 
W84 SMILES           ACDLabs              10.04 N1=C(OCC1C)c3ccc(OCCCCCCCc2onc(c2)C)cc3                                                                                                     
W84 InChI            InChI                1.02b InChI=1/C21H28N2O3/c1-16-14-20(26-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-22-17(2)15-25-21/h9-12,14,17H,3-8,13,15H2,1-2H3/t17-/m0/s1 
W84 InChIKey         InChI                1.02b NEAZMARKCJKUMF-KRWDZBQOBX                                                                                                                   
W84 SMILES_CANONICAL CACTVS               3.341 C[C@H]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)cc2                                                                                                 
W84 SMILES           CACTVS               3.341 C[CH]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)cc2                                                                                                  
W84 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=N[C@H](CO3)C                                                                                                 
W84 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(on1)CCCCCCCOc2ccc(cc2)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 
W84 "SYSTEMATIC NAME" ACDLabs              10.04 3-methyl-5-(7-{4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)isoxazole    
W84 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-methyl-5-[7-[4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]heptyl]-1,2-oxazole 
# 
