data_C01
# 
_chem_comp.id                                    C01 
_chem_comp.name                                  (2S)-(4-ISOPROPYLPHENYL)[(2-METHYL-3-OXO-5,7-DIPROPYL-2,3-DIHYDRO-1,2-BENZISOXAZOL-6-YL)OXY]ACETATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H30 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "ALPHA-ARYLOXYPHENYLACETIC ACID AGONIST" 
_chem_comp.pdbx_formal_charge                    -1 
_chem_comp.pdbx_initial_date                     2005-04-26 
_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                        424.509 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C01 
_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        1ZEO 
_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 
C01 C1   C1   C 0  1 Y N N 21.343 6.189  14.894 -2.121 1.565  -0.239 C1   C01 1  
C01 C2   C2   C 0  1 Y N N 21.307 7.055  16.046 -1.117 0.600  -0.216 C2   C01 2  
C01 C3   C3   C 0  1 Y N N 21.941 8.383  15.958 -1.434 -0.740 -0.075 C3   C01 3  
C01 C4   C4   C 0  1 Y N N 22.568 8.737  14.691 -2.764 -1.127 0.033  C4   C01 4  
C01 C5   C5   C 0  1 Y N N 22.567 7.848  13.604 -3.771 -0.148 0.002  C5   C01 5  
C01 C6   C6   C 0  1 Y N N 21.986 6.599  13.684 -3.432 1.200  -0.135 C6   C01 6  
C01 O8   O8   O 0  1 Y N N 23.248 9.919  14.311 -3.355 -2.331 0.171  O8   C01 7  
C01 N9   N9   N 0  1 Y N N 23.651 9.670  12.939 -4.758 -2.170 0.234  N9   C01 8  
C01 C10  C10  C 0  1 Y N N 23.282 8.446  12.482 -5.051 -0.856 0.135  C10  C01 9  
C01 C11  C11  C 0  1 N N N 24.403 10.608 12.096 -5.734 -3.252 0.383  C11  C01 10 
C01 O15  O15  O 0  1 N N N 23.497 7.990  11.354 -6.162 -0.355 0.152  O15  C01 11 
C01 C16  C16  C 0  1 N N N 21.978 9.375  17.135 -0.340 -1.776 -0.045 C16  C01 12 
C01 C17  C17  C 0  1 N N N 20.754 10.282 17.319 0.051  -2.148 -1.476 C17  C01 13 
C01 C20  C20  C 0  1 N N N 20.910 11.190 18.531 1.231  -3.120 -1.447 C20  C01 14 
C01 C26  C26  C 0  1 N N N 20.737 4.817  14.899 -1.759 3.020  -0.387 C26  C01 15 
C01 C27  C27  C 0  1 N N N 19.680 4.689  13.808 -1.800 3.409  -1.867 C27  C01 16 
C01 C30  C30  C 0  1 N N N 19.093 3.291  13.784 -1.549 4.911  -2.007 C30  C01 17 
C01 O36  O36  O 0  1 N N N 20.665 6.588  17.254 0.183  0.978  -0.321 O36  C01 18 
C01 C37  C37  C 0  1 N N S 19.393 7.151  17.672 0.825  0.592  0.896  C37  C01 19 
C01 C38  C38  C 0  1 Y N N 18.242 6.598  16.845 2.227  0.126  0.598  C38  C01 20 
C01 C39  C39  C 0  1 N N N 19.149 6.932  19.207 0.876  1.771  1.833  C39  C01 21 
C01 C40  C40  C 0  1 Y N N 17.574 7.479  15.972 2.747  -0.969 1.263  C40  C01 22 
C01 C41  C41  C 0  1 Y N N 16.511 7.047  15.161 4.033  -1.397 0.990  C41  C01 23 
C01 C42  C42  C 0  1 Y N N 16.055 5.712  15.191 4.799  -0.729 0.052  C42  C01 24 
C01 C43  C43  C 0  1 Y N N 16.721 4.793  16.077 4.278  0.365  -0.613 C43  C01 25 
C01 C44  C44  C 0  1 Y N N 17.804 5.227  16.906 2.991  0.790  -0.343 C44  C01 26 
C01 C49  C49  C 0  1 N N N 14.887 5.321  14.277 6.201  -1.195 -0.245 C49  C01 27 
C01 C50  C50  C 0  1 N N N 15.364 4.613  13.008 6.310  -1.575 -1.723 C50  C01 28 
C01 C54  C54  C 0  1 N N N 13.847 4.472  15.033 7.189  -0.069 0.067  C54  C01 29 
C01 O60  O60  O 0  1 N N N 18.093 7.017  19.752 0.531  2.928  1.421  O60  C01 30 
C01 O61  O61  O -1 1 N N N 20.278 6.658  19.877 1.264  1.612  3.037  O61  C01 31 
C01 H6   H6   H 0  1 N N N 22.017 5.932  12.835 -4.207 1.952  -0.158 H6   C01 32 
C01 H111 1H11 H 0  0 N N N 23.819 10.838 11.193 -6.032 -3.611 -0.603 H111 C01 33 
C01 H112 2H11 H 0  0 N N N 25.362 10.153 11.807 -5.286 -4.071 0.947  H112 C01 34 
C01 H113 3H11 H 0  0 N N N 24.591 11.536 12.656 -6.610 -2.881 0.915  H113 C01 35 
C01 H161 1H16 H 0  0 N N N 22.814 10.056 16.915 0.528  -1.372 0.476  H161 C01 36 
C01 H162 2H16 H 0  0 N N N 22.080 8.780  18.055 -0.696 -2.665 0.477  H162 C01 37 
C01 H171 1H17 H 0  0 N N N 19.871 9.645  17.475 -0.797 -2.620 -1.973 H171 C01 38 
C01 H172 2H17 H 0  0 N N N 20.637 10.906 16.421 0.335  -1.247 -2.021 H172 C01 39 
C01 H201 1H20 H 0  0 N N N 20.054 11.879 18.586 1.564  -3.319 -2.465 H201 C01 40 
C01 H202 2H20 H 0  0 N N N 21.841 11.768 18.438 2.050  -2.681 -0.876 H202 C01 41 
C01 H203 3H20 H 0  0 N N N 20.948 10.579 19.445 0.921  -4.054 -0.978 H203 C01 42 
C01 H261 1H26 H 0  0 N N N 20.260 4.645  15.875 -0.755 3.186  0.004  H261 C01 43 
C01 H262 2H26 H 0  0 N N N 21.529 4.074  14.721 -2.471 3.631  0.168  H262 C01 44 
C01 H271 1H27 H 0  0 N N N 20.152 4.889  12.835 -2.778 3.164  -2.279 H271 C01 45 
C01 H272 2H27 H 0  0 N N N 18.874 5.412  14.003 -1.029 2.859  -2.408 H272 C01 46 
C01 H301 1H30 H 0  0 N N N 18.123 3.292  14.303 -0.570 5.156  -1.594 H301 C01 47 
C01 H302 2H30 H 0  0 N N N 19.779 2.597  14.291 -1.578 5.188  -3.061 H302 C01 48 
C01 H303 3H30 H 0  0 N N N 18.951 2.970  12.741 -2.319 5.460  -1.466 H303 C01 49 
C01 H37  H37  H 0  1 N N N 19.437 8.236  17.494 0.264  -0.218 1.362  H37  C01 50 
C01 H40  H40  H 0  1 N N N 17.887 8.512  15.925 2.148  -1.491 1.995  H40  C01 51 
C01 H41  H41  H 0  1 N N N 16.032 7.753  14.499 4.439  -2.252 1.509  H41  C01 52 
C01 H43  H43  H 0  1 N N N 16.399 3.763  16.117 4.877  0.887  -1.345 H43  C01 53 
C01 H44  H44  H 0  1 N N N 18.290 4.531  17.573 2.584  1.645  -0.862 H44  C01 54 
C01 H49  H49  H 0  1 N N N 14.397 6.254  13.961 6.434  -2.063 0.372  H49  C01 55 
C01 H501 1H50 H 0  0 N N N 14.625 3.854  12.712 5.606  -2.377 -1.945 H501 C01 56 
C01 H502 2H50 H 0  0 N N N 16.332 4.127  13.201 6.077  -0.706 -2.339 H502 C01 57 
C01 H503 3H50 H 0  0 N N N 15.479 5.349  12.198 7.324  -1.911 -1.937 H503 C01 58 
C01 H541 1H54 H 0  0 N N N 13.695 3.520  14.502 7.111  0.202  1.120  H541 C01 59 
C01 H542 2H54 H 0  0 N N N 12.894 5.020  15.084 8.203  -0.405 -0.148 H542 C01 60 
C01 H543 3H54 H 0  0 N N N 14.209 4.270  16.052 6.956  0.800  -0.549 H543 C01 61 
# 
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 
C01 C1  C2   SING Y N 1  
C01 C1  C6   DOUB Y N 2  
C01 C1  C26  SING N N 3  
C01 C2  C3   DOUB Y N 4  
C01 C2  O36  SING N N 5  
C01 C3  C4   SING Y N 6  
C01 C3  C16  SING N N 7  
C01 C4  C5   DOUB Y N 8  
C01 C4  O8   SING Y N 9  
C01 C5  C6   SING Y N 10 
C01 C5  C10  SING Y N 11 
C01 C6  H6   SING N N 12 
C01 O8  N9   SING Y N 13 
C01 N9  C10  SING Y N 14 
C01 N9  C11  SING N N 15 
C01 C10 O15  DOUB N N 16 
C01 C11 H111 SING N N 17 
C01 C11 H112 SING N N 18 
C01 C11 H113 SING N N 19 
C01 C16 C17  SING N N 20 
C01 C16 H161 SING N N 21 
C01 C16 H162 SING N N 22 
C01 C17 C20  SING N N 23 
C01 C17 H171 SING N N 24 
C01 C17 H172 SING N N 25 
C01 C20 H201 SING N N 26 
C01 C20 H202 SING N N 27 
C01 C20 H203 SING N N 28 
C01 C26 C27  SING N N 29 
C01 C26 H261 SING N N 30 
C01 C26 H262 SING N N 31 
C01 C27 C30  SING N N 32 
C01 C27 H271 SING N N 33 
C01 C27 H272 SING N N 34 
C01 C30 H301 SING N N 35 
C01 C30 H302 SING N N 36 
C01 C30 H303 SING N N 37 
C01 O36 C37  SING N N 38 
C01 C37 C38  SING N N 39 
C01 C37 C39  SING N N 40 
C01 C37 H37  SING N N 41 
C01 C38 C40  DOUB Y N 42 
C01 C38 C44  SING Y N 43 
C01 C39 O60  DOUB N N 44 
C01 C39 O61  SING N N 45 
C01 C40 C41  SING Y N 46 
C01 C40 H40  SING N N 47 
C01 C41 C42  DOUB Y N 48 
C01 C41 H41  SING N N 49 
C01 C42 C43  SING Y N 50 
C01 C42 C49  SING N N 51 
C01 C43 C44  DOUB Y N 52 
C01 C43 H43  SING N N 53 
C01 C44 H44  SING N N 54 
C01 C49 C50  SING N N 55 
C01 C49 C54  SING N N 56 
C01 C49 H49  SING N N 57 
C01 C50 H501 SING N N 58 
C01 C50 H502 SING N N 59 
C01 C50 H503 SING N N 60 
C01 C54 H541 SING N N 61 
C01 C54 H542 SING N N 62 
C01 C54 H543 SING N N 63 
# 
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 
C01 SMILES           ACDLabs              10.04 [O-]C(=O)C(Oc2c(cc1c(ON(C1=O)C)c2CCC)CCC)c3ccc(cc3)C(C)C                                                                                                                       
C01 InChI            InChI                1.02b InChI=1/C25H31NO5/c1-6-8-18-14-20-23(31-26(5)24(20)27)19(9-7-2)21(18)30-22(25(28)29)17-12-10-16(11-13-17)15(3)4/h10-15,22H,6-9H2,1-5H3,(H,28,29)/p-1/t22-/m0/s1/fC25H30NO5/q-1 
C01 InChIKey         InChI                1.02b RYNHNIDEKCRWHJ-BPHAMEMRDI                                                                                                                                                      
C01 SMILES_CANONICAL CACTVS               3.341 CCCc1cc2C(=O)N(C)Oc2c(CCC)c1O[C@H](C([O-])=O)c3ccc(cc3)C(C)C                                                                                                                   
C01 SMILES           CACTVS               3.341 CCCc1cc2C(=O)N(C)Oc2c(CCC)c1O[CH](C([O-])=O)c3ccc(cc3)C(C)C                                                                                                                    
C01 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCc1cc2c(c(c1O[C@@H](c3ccc(cc3)C(C)C)C(=O)[O-])CCC)ON(C2=O)C                                                                                                                  
C01 SMILES           "OpenEye OEToolkits" 1.5.0 CCCc1cc2c(c(c1OC(c3ccc(cc3)C(C)C)C(=O)[O-])CCC)ON(C2=O)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 
C01 "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-[4-(1-methylethyl)phenyl][(2-methyl-3-oxo-5,7-dipropyl-2,3-dihydro-1,2-benzisoxazol-6-yl)oxy]ethanoate 
C01 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-[(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)ethanoate              
# 
