data_W8R
# 
_chem_comp.id                                    W8R 
_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                         "COMPOUND I(R)" 
_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                     W8R 
_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        2RR1 
_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 
W8R O1   O1   O 0 1 Y N N 46.610 -4.186 121.738 0.720  1.165  8.525   O1   W8R 1  
W8R N2   N2   N 0 1 Y N N 47.750 -4.981 121.440 0.303  0.926  9.635   N2   W8R 2  
W8R C3   C3   C 0 1 Y N N 48.595 -4.761 122.390 0.085  -0.345 9.802   C3   W8R 3  
W8R C31  C31  C 0 1 N N N 49.917 -5.448 122.385 -0.434 -1.016 11.047  C31  W8R 4  
W8R C4   C4   C 0 1 Y N N 48.081 -3.854 123.322 0.426  -0.972 8.582   C4   W8R 5  
W8R C5   C5   C 0 1 Y N N 46.857 -3.522 122.888 0.836  0.048  7.792   C5   W8R 6  
W8R C1C  C1C  C 0 1 N N N 45.788 -2.631 123.395 1.320  -0.049 6.368   C1C  W8R 7  
W8R C2C  C2C  C 0 1 N N N 44.658 -2.404 122.407 0.131  0.087  5.415   C2C  W8R 8  
W8R C3C  C3C  C 0 1 N N N 43.778 -1.222 122.789 0.623  -0.012 3.969   C3C  W8R 9  
W8R C4C  C4C  C 0 1 N N N 42.520 -1.575 123.526 -0.565 0.124  3.016   C4C  W8R 10 
W8R C5C  C5C  C 0 1 N N N 41.810 -0.382 124.146 -0.073 0.024  1.570   C5C  W8R 11 
W8R C6C  C6C  C 0 1 N N N 40.852 0.297  123.196 -1.262 0.161  0.617   C6C  W8R 12 
W8R C7C  C7C  C 0 1 N N N 40.630 1.750  123.493 -0.770 0.061  -0.828  C7C  W8R 13 
W8R O1B  O1B  O 0 1 N N N 39.787 1.814  124.664 -1.881 0.189  -1.718  O1B  W8R 14 
W8R C1B  C1B  C 0 1 Y N N 39.162 2.990  124.988 -1.386 0.093  -2.979  C1B  W8R 15 
W8R C2B  C2B  C 0 1 Y N N 39.227 3.618  126.234 -2.243 0.182  -4.069  C2B  W8R 16 
W8R C3B  C3B  C 0 1 Y N N 38.580 4.817  126.426 -1.744 0.085  -5.349  C3B  W8R 17 
W8R C4B  C4B  C 0 1 Y N N 37.853 5.405  125.400 -0.375 -0.103 -5.551  C4B  W8R 18 
W8R C5B  C5B  C 0 1 Y N N 37.762 4.749  124.164 0.481  -0.198 -4.453  C5B  W8R 19 
W8R C6B  C6B  C 0 1 Y N N 38.411 3.557  123.965 -0.023 -0.094 -3.176  C6B  W8R 20 
W8R C2A  C2A  C 0 1 N N N 37.234 6.715  125.587 0.163  -0.207 -6.924  C2A  W8R 21 
W8R N3A  N3A  N 0 1 N N N 37.405 7.568  126.723 1.423  -0.383 -7.178  N3A  W8R 22 
W8R C4A  C4A  C 0 1 N N R 36.727 8.740  126.611 1.600  -0.430 -8.643  C4A  W8R 23 
W8R CM1  CM1  C 0 1 N N N 35.675 9.427  127.389 2.769  0.454  -9.080  CM1  W8R 24 
W8R C5A  C5A  C 0 1 N N N 36.093 8.504  125.252 0.254  0.141  -9.150  C5A  W8R 25 
W8R O1A  O1A  O 0 1 N N N 36.449 7.278  124.729 -0.610 -0.128 -8.027  O1A  W8R 26 
W8R H311 1H31 H 0 0 N N N 50.647 -5.257 123.205 -1.523 -1.056 11.011  H311 W8R 27 
W8R H312 2H31 H 0 0 N N N 49.742 -6.547 122.315 -0.035 -2.028 11.108  H312 W8R 28 
W8R H313 3H31 H 0 0 N N N 50.418 -5.239 121.411 -0.121 -0.448 11.923  H313 W8R 29 
W8R H4   H4   H 0 1 N N N 48.557 -3.468 124.238 0.377  -2.023 8.338   H4   W8R 30 
W8R H1C1 1H1C H 0 0 N N N 45.390 -3.008 124.366 1.800  -1.015 6.214   H1C1 W8R 31 
W8R H1C2 2H1C H 0 0 N N N 46.215 -1.658 123.732 2.037  0.747  6.172   H1C2 W8R 32 
W8R H2C1 1H2C H 0 0 N N N 45.049 -2.293 121.368 -0.348 1.053  5.569   H2C1 W8R 33 
W8R H2C2 2H2C H 0 0 N N N 44.050 -3.329 122.272 -0.584 -0.710 5.611   H2C2 W8R 34 
W8R H3C1 1H3C H 0 0 N N N 44.368 -0.476 123.371 1.103  -0.978 3.815   H3C1 W8R 35 
W8R H3C2 2H3C H 0 0 N N N 43.535 -0.615 121.885 1.340  0.784  3.773   H3C2 W8R 36 
W8R H4C1 1H4C H 0 0 N N N 41.825 -2.143 122.864 -1.045 1.090  3.170   H4C1 W8R 37 
W8R H4C2 2H4C H 0 0 N N N 42.724 -2.353 124.297 -1.281 -0.673 3.212   H4C2 W8R 38 
W8R H5C1 1H5C H 0 0 N N N 41.293 -0.673 125.090 0.406  -0.941 1.416   H5C1 W8R 39 
W8R H5C2 2H5C H 0 0 N N N 42.545 0.348  124.557 0.643  0.821  1.374   H5C2 W8R 40 
W8R H6C1 1H6C H 0 0 N N N 41.182 0.158  122.140 -1.742 1.127  0.771   H6C1 W8R 41 
W8R H6C2 2H6C H 0 0 N N N 39.880 -0.249 123.161 -1.979 -0.636 0.813   H6C2 W8R 42 
W8R H7C1 1H7C H 0 0 N N N 41.578 2.325  123.602 -0.290 -0.904 -0.982  H7C1 W8R 43 
W8R H7C2 2H7C H 0 0 N N N 40.220 2.317  122.625 -0.054 0.858  -1.024  H7C2 W8R 44 
W8R H2B  H2B  H 0 1 N N N 39.790 3.166  127.067 -3.301 0.328  -3.912  H2B  W8R 45 
W8R H3B  H3B  H 0 1 N N N 38.644 5.310  127.410 -2.411 0.155  -6.196  H3B  W8R 46 
W8R H5B  H5B  H 0 1 N N N 37.171 5.176  123.336 1.540  -0.344 -4.606  H5B  W8R 47 
W8R H6B  H6B  H 0 1 N N N 38.329 3.056  122.985 0.639  -0.163 -2.326  H6B  W8R 48 
W8R H4A  H4A  H 0 1 N N N 37.520 9.436  126.971 1.741  -1.455 -8.985  H4A  W8R 49 
W8R HM11 1HM1 H 0 0 N N N 35.118 10.388 127.297 3.698  0.060  -8.668  HM11 W8R 50 
W8R HM12 2HM1 H 0 0 N N N 34.862 8.665  127.450 2.830  0.464  -10.169 HM12 W8R 51 
W8R HM13 3HM1 H 0 0 N N N 36.107 9.477  128.415 2.612  1.470  -8.717  HM13 W8R 52 
W8R H5A1 1H5A H 0 0 N N N 34.985 8.621  125.294 0.329  1.212  -9.336  H5A1 W8R 53 
W8R H5A2 2H5A H 0 0 N N N 36.329 9.332  124.543 -0.084 -0.386 -10.041 H5A2 W8R 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 
W8R O1  N2   SING Y N 1  
W8R O1  C5   SING Y N 2  
W8R N2  C3   DOUB Y N 3  
W8R C3  C31  SING N N 4  
W8R C3  C4   SING Y N 5  
W8R C31 H311 SING N N 6  
W8R C31 H312 SING N N 7  
W8R C31 H313 SING N N 8  
W8R C4  C5   DOUB Y N 9  
W8R C4  H4   SING N N 10 
W8R C5  C1C  SING N N 11 
W8R C1C C2C  SING N N 12 
W8R C1C H1C1 SING N N 13 
W8R C1C H1C2 SING N N 14 
W8R C2C C3C  SING N N 15 
W8R C2C H2C1 SING N N 16 
W8R C2C H2C2 SING N N 17 
W8R C3C C4C  SING N N 18 
W8R C3C H3C1 SING N N 19 
W8R C3C H3C2 SING N N 20 
W8R C4C C5C  SING N N 21 
W8R C4C H4C1 SING N N 22 
W8R C4C H4C2 SING N N 23 
W8R C5C C6C  SING N N 24 
W8R C5C H5C1 SING N N 25 
W8R C5C H5C2 SING N N 26 
W8R C6C C7C  SING N N 27 
W8R C6C H6C1 SING N N 28 
W8R C6C H6C2 SING N N 29 
W8R C7C O1B  SING N N 30 
W8R C7C H7C1 SING N N 31 
W8R C7C H7C2 SING N N 32 
W8R O1B C1B  SING N N 33 
W8R C1B C2B  DOUB Y N 34 
W8R C1B C6B  SING Y N 35 
W8R C2B C3B  SING Y N 36 
W8R C2B H2B  SING N N 37 
W8R C3B C4B  DOUB Y N 38 
W8R C3B H3B  SING N N 39 
W8R C4B C5B  SING Y N 40 
W8R C4B C2A  SING N N 41 
W8R C5B C6B  DOUB Y N 42 
W8R C5B H5B  SING N N 43 
W8R C6B H6B  SING N N 44 
W8R C2A N3A  DOUB N N 45 
W8R C2A O1A  SING N N 46 
W8R N3A C4A  SING N N 47 
W8R C4A CM1  SING N N 48 
W8R C4A C5A  SING N N 49 
W8R C4A H4A  SING N N 50 
W8R CM1 HM11 SING N N 51 
W8R CM1 HM12 SING N N 52 
W8R CM1 HM13 SING N N 53 
W8R C5A O1A  SING N N 54 
W8R C5A H5A1 SING N N 55 
W8R 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 
W8R SMILES           ACDLabs              10.04 N1=C(OCC1C)c3ccc(OCCCCCCCc2onc(c2)C)cc3                                                                                                     
W8R 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-/m1/s1 
W8R InChIKey         InChI                1.02b NEAZMARKCJKUMF-QGZVFWFLBM                                                                                                                   
W8R SMILES_CANONICAL CACTVS               3.341 C[C@@H]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)cc2                                                                                                
W8R SMILES           CACTVS               3.341 C[CH]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)cc2                                                                                                  
W8R SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=N[C@@H](CO3)C                                                                                                
W8R 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 
W8R "SYSTEMATIC NAME" ACDLabs              10.04 3-methyl-5-(7-{4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)isoxazole    
W8R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-methyl-5-[7-[4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]heptyl]-1,2-oxazole 
# 
