data_570
# 
_chem_comp.id                                    570 
_chem_comp.name                                  "2-(2-BENZOYL-PHENYLAMINO)-3-{4-[2-(5-METHYL-2-PHENYL-OXAZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H30 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         GI262570 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-09-08 
_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                        546.612 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     570 
_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        1FM9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
570 N    N    N 0 1 N N N 14.630 -6.623  12.297 -0.481 -0.779 3.614   N    570 1  
570 CA   CA   C 0 1 N N S 15.175 -5.287  12.743 -0.636 -2.139 3.092   CA   570 2  
570 CB   CB   C 0 1 N N N 14.059 -4.280  13.163 0.698  -2.623 2.524   CB   570 3  
570 CG   CG   C 0 1 Y N N 13.021 -3.994  12.072 1.133  -1.705 1.411   CG   570 4  
570 CD1  CD1  C 0 1 Y N N 11.764 -4.681  12.128 1.917  -0.601 1.694   CD1  570 5  
570 CD2  CD2  C 0 1 Y N N 13.285 -3.065  11.012 0.747  -1.967 0.110   CD2  570 6  
570 CE1  CE1  C 0 1 Y N N 10.780 -4.450  11.148 2.317  0.241  0.676   CE1  570 7  
570 CE2  CE2  C 0 1 Y N N 12.304 -2.826  10.023 1.140  -1.123 -0.911  CE2  570 8  
570 CZ   CZ   C 0 1 Y N N 11.016 -3.528  10.079 1.932  -0.019 -0.630  CZ   570 9  
570 OH   OH   O 0 1 N N N 9.937  -3.385  9.155  2.324  0.809  -1.634  OH   570 10 
570 C1A  C1A  C 0 1 Y N N 15.224 -7.767  11.610 -1.558 0.095  3.603   C1A  570 11 
570 C1F  C1F  C 0 1 Y N N 14.395 -8.886  11.148 -1.385 1.433  3.997   C1F  570 12 
570 C1E  C1E  C 0 1 Y N N 15.070 -9.972  10.477 -2.478 2.305  3.975   C1E  570 13 
570 C1D  C1D  C 0 1 Y N N 16.470 -9.963  10.274 -3.715 1.846  3.580   C1D  570 14 
570 C1C  C1C  C 0 1 Y N N 17.249 -8.882  10.725 -3.883 0.524  3.197   C1C  570 15 
570 C1B  C1B  C 0 1 Y N N 16.646 -7.805  11.378 -2.814 -0.347 3.207   C1B  570 16 
570 C1H  C1H  C 0 1 Y N N 11.891 -10.170 10.945 0.463  1.568  5.756   C1H  570 17 
570 C1I  C1I  C 0 1 Y N N 10.589 -9.887  10.383 1.762  1.929  6.117   C1I  570 18 
570 C1J  C1J  C 0 1 Y N N 9.704  -10.948 10.035 2.244  1.601  7.368   C1J  570 19 
570 C1K  C1K  C 0 1 Y N N 10.107 -12.300 10.243 1.442  0.916  8.263   C1K  570 20 
570 C1L  C1L  C 0 1 Y N N 11.387 -12.588 10.797 0.153  0.555  7.912   C1L  570 21 
570 C1M  C1M  C 0 1 Y N N 12.269 -11.535 11.144 -0.342 0.882  6.667   C1M  570 22 
570 C1G  C1G  C 0 1 N N N 12.822 -9.023  11.307 -0.059 1.916  4.418   C1G  570 23 
570 O1G  O1G  O 0 1 N N N 12.212 -8.026  11.745 0.605  2.602  3.665   O1G  570 24 
570 O3F  O3F  O 0 1 Y N N 8.679  -6.311  5.515  1.350  -0.504 -7.134  O3F  570 25 
570 C3G  C3G  C 0 1 Y N N 9.463  -5.675  4.559  0.251  0.241  -6.930  C3G  570 26 
570 N3H  N3H  N 0 1 Y N N 9.621  -4.351  5.032  0.407  0.921  -5.819  N3H  570 27 
570 C3C  C3C  C 0 1 Y N N 8.930  -4.257  6.221  1.604  0.615  -5.294  C3C  570 28 
570 C3D  C3D  C 0 1 Y N N 8.300  -5.505  6.567  2.199  -0.270 -6.114  C3D  570 29 
570 C3E  C3E  C 0 1 N N N 7.435  -5.857  7.784  3.559  -0.889 -5.923  C3E  570 30 
570 C3I  C3I  C 0 1 Y N N 9.991  -6.196  3.378  -0.934 0.289  -7.811  C3I  570 31 
570 C3N  C3N  C 0 1 Y N N 10.785 -5.404  2.469  -0.978 -0.485 -8.971  C3N  570 32 
570 C3M  C3M  C 0 1 Y N N 11.294 -5.984  1.278  -2.088 -0.436 -9.789  C3M  570 33 
570 C3L  C3L  C 0 1 Y N N 11.023 -7.344  0.976  -3.157 0.378  -9.461  C3L  570 34 
570 C3K  C3K  C 0 1 Y N N 10.244 -8.137  1.862  -3.120 1.149  -8.313  C3K  570 35 
570 C3J  C3J  C 0 1 Y N N 9.729  -7.569  3.054  -2.018 1.105  -7.484  C3J  570 36 
570 C3A  C3A  C 0 1 N N N 10.133 -2.686  7.902  1.776  0.281  -2.843  C3A  570 37 
570 C3B  C3B  C 0 1 N N N 8.886  -2.913  7.026  2.182  1.172  -4.019  C3B  570 38 
570 O2   O2   O 0 1 N N N 17.259 -4.803  13.731 -1.756 -4.022 3.959   O2   570 39 
570 O1   O1   O 0 1 N N N 15.952 -6.263  14.792 -0.698 -2.804 5.469   O1   570 40 
570 C    C    C 0 1 N N N 16.187 -5.446  13.843 -1.071 -3.058 4.205   C    570 41 
570 HN   HN   H 0 1 N N N 13.823 -6.381  11.721 0.374  -0.491 3.968   HN   570 42 
570 HA   HA   H 0 1 N N N 15.683 -4.851  11.851 -1.389 -2.142 2.304   HA   570 43 
570 HB1  HB1  H 0 1 N N N 13.556 -4.623  14.097 0.582  -3.635 2.136   HB1  570 44 
570 HB2  HB2  H 0 1 N N N 14.511 -3.328  13.528 1.451  -2.621 3.312   HB2  570 45 
570 HD1  HD1  H 0 1 N N N 11.550 -5.398  12.937 2.217  -0.399 2.711   HD1  570 46 
570 HD2  HD2  H 0 1 N N N 14.248 -2.531  10.957 0.135  -2.829 -0.108  HD2  570 47 
570 HE1  HE1  H 0 1 N N N 9.822  -4.992  11.217 2.930  1.103  0.897   HE1  570 48 
570 HE2  HE2  H 0 1 N N N 12.539 -2.104  9.222  0.839  -1.328 -1.927  HE2  570 49 
570 H1E  H1E  H 0 1 N N N 14.496 -10.838 10.106 -2.353 3.336  4.271   H1E  570 50 
570 H1D  H1D  H 0 1 N N N 16.958 -10.807 9.759  -4.559 2.520  3.568   H1D  570 51 
570 H1C  H1C  H 0 1 N N N 18.340 -8.878  10.565 -4.857 0.175  2.888   H1C  570 52 
570 H1B  H1B  H 0 1 N N N 17.296 -6.979  11.712 -2.953 -1.375 2.907   H1B  570 53 
570 H1I  H1I  H 0 1 N N N 10.265 -8.845  10.217 2.390  2.463  5.419   H1I  570 54 
570 H1J  H1J  H 0 1 N N N 8.712  -10.724 9.607  3.249  1.880  7.648   H1J  570 55 
570 H1K  H1K  H 0 1 N N N 9.426  -13.125 9.974  1.824  0.661  9.241   H1K  570 56 
570 H1L  H1L  H 0 1 N N N 11.697 -13.634 10.958 -0.467 0.020  8.616   H1L  570 57 
570 H1M  H1M  H 0 1 N N N 13.255 -11.779 11.571 -1.348 0.600  6.394   H1M  570 58 
570 H3E1 1H3E H 0 0 N N N 7.128  -5.205  8.635  3.767  -1.572 -6.747  H3E1 570 59 
570 H3E2 2H3E H 0 0 N N N 6.485  -6.266  7.365  4.316  -0.105 -5.901  H3E2 570 60 
570 H3E3 3H3E H 0 0 N N N 7.924  -6.743  8.250  3.579  -1.440 -4.982  H3E3 570 61 
570 H3N  H3N  H 0 1 N N N 11.004 -4.345  2.686  -0.144 -1.121 -9.228  H3N  570 62 
570 H3M  H3M  H 0 1 N N N 11.901 -5.376  0.585  -2.123 -1.035 -10.687 H3M  570 63 
570 H3L  H3L  H 0 1 N N N 11.420 -7.787  0.047  -4.023 0.413  -10.105 H3L  570 64 
570 H3K  H3K  H 0 1 N N N 10.038 -9.194  1.624  -3.957 1.784  -8.063  H3K  570 65 
570 H3J  H3J  H 0 1 N N N 9.123  -8.196  3.730  -1.991 1.707  -6.588  H3J  570 66 
570 H3A1 1H3A H 0 0 N N N 10.368 -1.605  8.044  0.689  0.253  -2.768  H3A1 570 67 
570 H3A2 2H3A H 0 0 N N N 11.078 -2.979  7.389  2.155  -0.727 -3.004  H3A2 570 68 
570 H3B1 1H3B H 0 0 N N N 8.719  -2.047  6.343  3.269  1.200  -4.095  H3B1 570 69 
570 H3B2 2H3B H 0 0 N N N 7.955  -2.847  7.637  1.803  2.181  -3.858  H3B2 570 70 
570 HO1  HO1  H 0 1 N N N 16.591 -6.363  15.487 -0.977 -3.394 6.183   HO1  570 71 
# 
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 
570 N   CA   SING N N 1  
570 N   C1A  SING N N 2  
570 N   HN   SING N N 3  
570 CA  CB   SING N N 4  
570 CA  C    SING N N 5  
570 CA  HA   SING N N 6  
570 CB  CG   SING N N 7  
570 CB  HB1  SING N N 8  
570 CB  HB2  SING N N 9  
570 CG  CD1  DOUB Y N 10 
570 CG  CD2  SING Y N 11 
570 CD1 CE1  SING Y N 12 
570 CD1 HD1  SING N N 13 
570 CD2 CE2  DOUB Y N 14 
570 CD2 HD2  SING N N 15 
570 CE1 CZ   DOUB Y N 16 
570 CE1 HE1  SING N N 17 
570 CE2 CZ   SING Y N 18 
570 CE2 HE2  SING N N 19 
570 CZ  OH   SING N N 20 
570 OH  C3A  SING N N 21 
570 C1A C1F  DOUB Y N 22 
570 C1A C1B  SING Y N 23 
570 C1F C1E  SING Y N 24 
570 C1F C1G  SING N N 25 
570 C1E C1D  DOUB Y N 26 
570 C1E H1E  SING N N 27 
570 C1D C1C  SING Y N 28 
570 C1D H1D  SING N N 29 
570 C1C C1B  DOUB Y N 30 
570 C1C H1C  SING N N 31 
570 C1B H1B  SING N N 32 
570 C1H C1I  DOUB Y N 33 
570 C1H C1M  SING Y N 34 
570 C1H C1G  SING N N 35 
570 C1I C1J  SING Y N 36 
570 C1I H1I  SING N N 37 
570 C1J C1K  DOUB Y N 38 
570 C1J H1J  SING N N 39 
570 C1K C1L  SING Y N 40 
570 C1K H1K  SING N N 41 
570 C1L C1M  DOUB Y N 42 
570 C1L H1L  SING N N 43 
570 C1M H1M  SING N N 44 
570 C1G O1G  DOUB N N 45 
570 O3F C3G  SING Y N 46 
570 O3F C3D  SING Y N 47 
570 C3G N3H  DOUB Y N 48 
570 C3G C3I  SING N N 49 
570 N3H C3C  SING Y N 50 
570 C3C C3D  DOUB Y N 51 
570 C3C C3B  SING N N 52 
570 C3D C3E  SING N N 53 
570 C3E H3E1 SING N N 54 
570 C3E H3E2 SING N N 55 
570 C3E H3E3 SING N N 56 
570 C3I C3N  DOUB Y N 57 
570 C3I C3J  SING Y N 58 
570 C3N C3M  SING Y N 59 
570 C3N H3N  SING N N 60 
570 C3M C3L  DOUB Y N 61 
570 C3M H3M  SING N N 62 
570 C3L C3K  SING Y N 63 
570 C3L H3L  SING N N 64 
570 C3K C3J  DOUB Y N 65 
570 C3K H3K  SING N N 66 
570 C3J H3J  SING N N 67 
570 C3A C3B  SING N N 68 
570 C3A H3A1 SING N N 69 
570 C3A H3A2 SING N N 70 
570 C3B H3B1 SING N N 71 
570 C3B H3B2 SING N N 72 
570 O2  C    DOUB N N 73 
570 O1  C    SING N N 74 
570 O1  HO1  SING N N 75 
# 
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 
570 SMILES           ACDLabs              10.04 O=C(c1ccccc1)c2ccccc2NC(C(=O)O)Cc5ccc(OCCc3nc(oc3C)c4ccccc4)cc5                                                                                                                                           
570 InChI            InChI                1.02b InChI=1/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)/t31-/m0/s1/f/h38H 
570 InChIKey         InChI                1.02b ZZCHHVUQYRMYLW-YZBRNGHCDO                                                                                                                                                                                 
570 SMILES_CANONICAL CACTVS               3.341 Cc1oc(nc1CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c4ccccc4)C(O)=O)cc2)c5ccccc5                                                                                                                                       
570 SMILES           CACTVS               3.341 Cc1oc(nc1CCOc2ccc(C[CH](Nc3ccccc3C(=O)c4ccccc4)C(O)=O)cc2)c5ccccc5                                                                                                                                        
570 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(nc(o1)c2ccccc2)CCOc3ccc(cc3)C[C@@H](C(=O)O)Nc4ccccc4C(=O)c5ccccc5                                                                                                                                    
570 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(nc(o1)c2ccccc2)CCOc3ccc(cc3)CC(C(=O)O)Nc4ccccc4C(=O)c5ccccc5                                                                                                                                         
# 
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 
570 "SYSTEMATIC NAME" ACDLabs              10.04 O-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-N-[2-(phenylcarbonyl)phenyl]-L-tyrosine                             
570 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid" 
# 
