data_L92
# 
_chem_comp.id                                    L92 
_chem_comp.name                                  "(2S)-3-{4-[3-(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)PROPYL]PHENYL}-2-(1H-PYRROL-1-YL)PROPANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H26 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-12 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        414.496 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     L92 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
L92 O2   O2   O 0 1 N N N 18.363 63.137 20.251 6.810  1.732  -0.547 O2   L92 1  
L92 C1   C1   C 0 1 N N N 19.127 62.523 19.473 5.796  1.063  0.025  C1   L92 2  
L92 O1   O1   O 0 1 N N N 20.059 61.795 19.876 5.044  1.634  0.779  O1   L92 3  
L92 C2   C2   C 0 1 N N S 18.918 62.701 17.994 5.597  -0.401 -0.272 C2   L92 4  
L92 N1   N1   N 0 1 Y N N 19.966 63.631 17.486 6.789  -1.149 0.135  N1   L92 5  
L92 C13  C13  C 0 1 Y N N 20.953 63.384 16.610 7.576  -1.899 -0.688 C13  L92 6  
L92 C12  C12  C 0 1 Y N N 21.680 64.535 16.423 8.572  -2.431 0.049  C12  L92 7  
L92 C11  C11  C 0 1 Y N N 21.106 65.504 17.211 8.394  -1.992 1.377  C11  L92 8  
L92 C10  C10  C 0 1 Y N N 20.042 64.915 17.859 7.299  -1.205 1.398  C10  L92 9  
L92 C3   C3   C 0 1 N N N 18.867 61.365 17.223 4.382  -0.918 0.501  C3   L92 10 
L92 C4   C4   C 0 1 Y N N 18.223 61.638 15.877 3.137  -0.235 -0.004 C4   L92 11 
L92 C9   C9   C 0 1 Y N N 18.936 61.646 14.672 2.420  -0.790 -1.047 C9   L92 12 
L92 C8   C8   C 0 1 Y N N 18.285 61.927 13.460 1.278  -0.164 -1.510 C8   L92 13 
L92 C7   C7   C 0 1 Y N N 16.917 62.193 13.449 0.854  1.017  -0.931 C7   L92 14 
L92 C6   C6   C 0 1 Y N N 16.223 62.192 14.659 1.571  1.572  0.112  C6   L92 15 
L92 C5   C5   C 0 1 Y N N 16.864 61.911 15.856 2.710  0.943  0.579  C5   L92 16 
L92 C14  C14  C 0 1 N N N 16.117 62.529 12.199 -0.391 1.700  -1.436 C14  L92 17 
L92 C15  C15  C 0 1 N N N 16.336 61.651 10.978 -1.606 1.183  -0.664 C15  L92 18 
L92 C16  C16  C 0 1 N N N 17.558 62.052 10.208 -2.870 1.877  -1.177 C16  L92 19 
L92 C17  C17  C 0 1 Y N N 17.770 63.398 9.615  -4.067 1.367  -0.416 C17  L92 20 
L92 C19  C19  C 0 1 Y N N 18.882 63.772 8.925  -4.563 1.888  0.721  C19  L92 21 
L92 C26  C26  C 0 1 N N N 20.082 62.977 8.596  -4.026 3.084  1.465  C26  L92 22 
L92 O3   O3   O 0 1 Y N N 18.759 65.060 8.528  -5.629 1.142  1.071  O3   L92 23 
L92 C18  C18  C 0 1 Y N N 17.534 65.476 8.999  -5.773 0.176  0.146  C18  L92 24 
L92 N2   N2   N 0 1 Y N N 16.915 64.447 9.674  -4.831 0.318  -0.755 N2   L92 25 
L92 C20  C20  C 0 1 Y N N 17.066 66.767 8.776  -6.821 -0.866 0.143  C20  L92 26 
L92 C25  C25  C 0 1 Y N N 15.829 67.181 9.257  -6.858 -1.820 -0.875 C25  L92 27 
L92 C24  C24  C 0 1 Y N N 15.385 68.482 9.018  -7.839 -2.790 -0.872 C24  L92 28 
L92 C23  C23  C 0 1 Y N N 16.180 69.371 8.300  -8.784 -2.819 0.138  C23  L92 29 
L92 C22  C22  C 0 1 Y N N 17.417 68.959 7.816  -8.754 -1.877 1.150  C22  L92 30 
L92 C21  C21  C 0 1 Y N N 17.858 67.663 8.056  -7.775 -0.904 1.162  C21  L92 31 
L92 HO2  HO2  H 0 1 N N N 18.612 62.955 21.149 6.897  2.669  -0.325 HO2  L92 32 
L92 H2   H2   H 0 1 N N N 17.926 63.142 17.819 5.431  -0.535 -1.341 H2   L92 33 
L92 H13  H13  H 0 1 N N N 21.144 62.435 16.131 7.426  -2.044 -1.748 H13  L92 34 
L92 H12  H12  H 0 1 N N N 22.539 64.655 15.779 9.361  -3.074 -0.311 H12  L92 35 
L92 H11  H11  H 0 1 N N N 21.427 66.531 17.304 9.021  -2.238 2.220  H11  L92 36 
L92 H10  H10  H 0 1 N N N 19.378 65.408 18.554 6.895  -0.707 2.267  H10  L92 37 
L92 H31  1H3  H 0 1 N N N 19.884 60.970 17.083 4.290  -1.994 0.357  H31  L92 38 
L92 H32  2H3  H 0 1 N N N 18.287 60.618 17.784 4.509  -0.703 1.563  H32  L92 39 
L92 H9   H9   H 0 1 N N N 19.995 61.434 14.675 2.751  -1.713 -1.499 H9   L92 40 
L92 H8   H8   H 0 1 N N N 18.844 61.937 12.536 0.717  -0.597 -2.325 H8   L92 41 
L92 H6   H6   H 0 1 N N N 15.166 62.414 14.664 1.240  2.495  0.565  H6   L92 42 
L92 H5   H5   H 0 1 N N N 16.301 61.905 16.778 3.269  1.375  1.397  H5   L92 43 
L92 H141 1H14 H 0 0 N N N 15.053 62.447 12.467 -0.299 2.776  -1.291 H141 L92 44 
L92 H142 2H14 H 0 0 N N N 16.458 63.531 11.899 -0.517 1.486  -2.498 H142 L92 45 
L92 H151 1H15 H 0 0 N N N 16.457 60.610 11.311 -1.698 0.107  -0.809 H151 L92 46 
L92 H152 2H15 H 0 0 N N N 15.464 61.764 10.317 -1.480 1.397  0.397  H152 L92 47 
L92 H161 1H16 H 0 0 N N N 18.391 61.922 10.915 -2.778 2.953  -1.032 H161 L92 48 
L92 H162 2H16 H 0 0 N N N 17.457 61.432 9.305  -2.996 1.663  -2.239 H162 L92 49 
L92 H261 1H26 H 0 0 N N N 20.106 62.779 7.514  -4.509 3.989  1.095  H261 L92 50 
L92 H262 2H26 H 0 0 N N N 20.983 63.537 8.887  -4.232 2.972  2.529  H262 L92 51 
L92 H263 3H26 H 0 0 N N N 20.050 62.023 9.142  -2.950 3.156  1.308  H263 L92 52 
L92 H25  H25  H 0 1 N N N 15.211 66.495 9.816  -6.121 -1.798 -1.664 H25  L92 53 
L92 H24  H24  H 0 1 N N N 14.423 68.800 9.391  -7.869 -3.529 -1.660 H24  L92 54 
L92 H23  H23  H 0 1 N N N 15.837 70.379 8.119  -9.550 -3.580 0.135  H23  L92 55 
L92 H22  H22  H 0 1 N N N 18.034 69.645 7.255  -9.495 -1.905 1.935  H22  L92 56 
L92 H21  H21  H 0 1 N N N 18.821 67.347 7.683  -7.749 -0.172 1.955  H21  L92 57 
# 
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 
L92 O2  C1   SING N N 1  
L92 O2  HO2  SING N N 2  
L92 C1  C2   SING N N 3  
L92 C1  O1   DOUB N N 4  
L92 C2  C3   SING N N 5  
L92 C2  N1   SING N N 6  
L92 C2  H2   SING N N 7  
L92 N1  C13  SING Y N 8  
L92 N1  C10  SING Y N 9  
L92 C13 C12  DOUB Y N 10 
L92 C13 H13  SING N N 11 
L92 C12 C11  SING Y N 12 
L92 C12 H12  SING N N 13 
L92 C11 C10  DOUB Y N 14 
L92 C11 H11  SING N N 15 
L92 C10 H10  SING N N 16 
L92 C3  C4   SING N N 17 
L92 C3  H31  SING N N 18 
L92 C3  H32  SING N N 19 
L92 C4  C9   DOUB Y N 20 
L92 C4  C5   SING Y N 21 
L92 C9  C8   SING Y N 22 
L92 C9  H9   SING N N 23 
L92 C8  C7   DOUB Y N 24 
L92 C8  H8   SING N N 25 
L92 C7  C14  SING N N 26 
L92 C7  C6   SING Y N 27 
L92 C6  C5   DOUB Y N 28 
L92 C6  H6   SING N N 29 
L92 C5  H5   SING N N 30 
L92 C14 C15  SING N N 31 
L92 C14 H141 SING N N 32 
L92 C14 H142 SING N N 33 
L92 C15 C16  SING N N 34 
L92 C15 H151 SING N N 35 
L92 C15 H152 SING N N 36 
L92 C16 C17  SING N N 37 
L92 C16 H161 SING N N 38 
L92 C16 H162 SING N N 39 
L92 C17 C19  DOUB Y N 40 
L92 C17 N2   SING Y N 41 
L92 C19 O3   SING Y N 42 
L92 C19 C26  SING N N 43 
L92 C26 H261 SING N N 44 
L92 C26 H262 SING N N 45 
L92 C26 H263 SING N N 46 
L92 O3  C18  SING Y N 47 
L92 C18 C20  SING N N 48 
L92 C18 N2   DOUB Y N 49 
L92 C20 C21  SING Y N 50 
L92 C20 C25  DOUB Y N 51 
L92 C25 C24  SING Y N 52 
L92 C25 H25  SING N N 53 
L92 C24 C23  DOUB Y N 54 
L92 C24 H24  SING N N 55 
L92 C23 C22  SING Y N 56 
L92 C23 H23  SING N N 57 
L92 C22 C21  DOUB Y N 58 
L92 C22 H22  SING N N 59 
L92 C21 H21  SING N N 60 
# 
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 
L92 SMILES           ACDLabs              10.04 O=C(O)C(n1cccc1)Cc2ccc(cc2)CCCc3nc(oc3C)c4ccccc4                                                                                                                                    
L92 InChI            InChI                1.02b InChI=1/C26H26N2O3/c1-19-23(27-25(31-19)22-9-3-2-4-10-22)11-7-8-20-12-14-21(15-13-20)18-24(26(29)30)28-16-5-6-17-28/h2-6,9-10,12-17,24H,7-8,11,18H2,1H3,(H,29,30)/t24-/m0/s1/f/h29H 
L92 InChIKey         InChI                1.02b QPJVYLQOALFBLJ-JBTMOAPDDC                                                                                                                                                           
L92 SMILES_CANONICAL CACTVS               3.341 Cc1oc(nc1CCCc2ccc(C[C@H](n3cccc3)C(O)=O)cc2)c4ccccc4                                                                                                                                
L92 SMILES           CACTVS               3.341 Cc1oc(nc1CCCc2ccc(C[CH](n3cccc3)C(O)=O)cc2)c4ccccc4                                                                                                                                 
L92 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(nc(o1)c2ccccc2)CCCc3ccc(cc3)C[C@@H](C(=O)O)n4cccc4                                                                                                                             
L92 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(nc(o1)c2ccccc2)CCCc3ccc(cc3)CC(C(=O)O)n4cccc4                                                                                                                                  
# 
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 
L92 "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-3-{4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl}-2-(1H-pyrrol-1-yl)propanoic acid" 
L92 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-pyrrol-1-yl-propanoic acid"     
# 
