data_077
# 
_chem_comp.id                                    077 
_chem_comp.name                                  "(3S)-5-biphenyl-4-yl-3-hydroxypentanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H18 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-07-22 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        270.323 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     077 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2WO8 
_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 
077 C1   C1   C 0 1 Y N N 47.859 39.283 31.118 6.181  -0.829 -1.002 C1   077 1  
077 C2   C2   C 0 1 Y N N 48.039 41.922 30.301 4.829  1.241  0.254  C2   077 2  
077 C3   C3   C 0 1 Y N N 48.534 39.625 29.922 4.837  -0.965 -0.718 C3   077 3  
077 C4   C4   C 0 1 Y N N 47.273 40.253 31.912 6.848  0.334  -0.661 C4   077 4  
077 C5   C5   C 0 1 Y N N 47.367 41.596 31.489 6.173  1.366  -0.034 C5   077 5  
077 C6   C6   C 0 1 Y N N 48.637 40.942 29.497 4.152  0.072  -0.087 C6   077 6  
077 C8   C8   C 0 1 Y N N 49.336 41.370 28.233 2.707  -0.069 0.220  C8   077 7  
077 O1   O1   O 0 1 N N N 51.591 43.033 21.586 -4.102 -1.481 0.353  O1   077 8  
077 C10  C10  C 0 1 Y N N 49.556 40.511 27.169 2.030  -1.238 -0.121 C10  077 9  
077 C11  C11  C 0 1 Y N N 50.242 43.159 26.885 0.680  0.830  1.140  C11  077 10 
077 C12  C12  C 0 1 N N N 51.605 41.728 23.601 -2.281 0.050  -0.071 C12  077 11 
077 C20  C20  C 0 1 N N S 52.491 42.437 22.535 -3.771 -0.095 0.246  C20  077 12 
077 C13  C13  C 0 1 Y N N 50.477 42.260 25.816 0.012  -0.331 0.793  C13  077 13 
077 C14  C14  C 0 1 Y N N 49.666 42.732 28.070 2.024  0.965  0.856  C14  077 14 
077 C60  C60  C 0 1 Y N N 50.119 40.923 25.972 0.687  -1.363 0.167  C60  077 15 
077 C16  C16  C 0 1 N N N 51.092 42.777 24.573 -1.456 -0.474 1.106  C16  077 16 
077 C17  C17  C 0 1 N N N 53.527 41.561 21.839 -4.595 0.541  -0.874 C17  077 17 
077 C18  C18  C 0 1 N N N 54.361 40.839 22.866 -6.056 0.508  -0.505 C18  077 18 
077 O3   O3   O 0 1 N N N 54.203 39.629 22.918 -6.402 0.025  0.548  O3   077 19 
077 O4   O4   O 0 1 N N N 55.115 41.522 23.574 -6.972 1.015  -1.344 O4   077 20 
077 H1   H1   H 0 1 N N N 47.800 38.247 31.416 6.714  -1.633 -1.487 H1   077 21 
077 H3   H3   H 0 1 N N N 48.980 38.842 29.326 4.317  -1.873 -0.985 H3   077 22 
077 H4   H4   H 0 1 N N N 46.760 39.991 32.826 7.900  0.436  -0.885 H4   077 23 
077 H2   H2   H 0 1 N N N 48.097 42.957 29.998 4.303  2.047  0.743  H2   077 24 
077 H5   H5   H 0 1 N N N 46.919 42.378 32.084 6.699  2.272  0.230  H5   077 25 
077 H10  H10  H 0 1 N N N 49.276 39.474 27.277 2.556  -2.044 -0.611 H10  077 26 
077 H14  H14  H 0 1 N N N 49.471 43.437 28.864 2.545  1.872  1.127  H14  077 27 
077 HA   HA   H 0 1 N N N 50.743 43.164 21.993 -3.931 -1.990 -0.451 HA   077 28 
077 H20  H20  H 0 1 N N N 53.113 43.179 23.056 -3.992 0.405  1.189  H20  077 29 
077 H60  H60  H 0 1 N N N 50.278 40.217 25.170 0.161  -2.269 -0.098 H60  077 30 
077 H11  H11  H 0 1 N N N 50.517 44.197 26.774 0.148  1.633  1.628  H11  077 31 
077 H121 H121 H 0 0 N N N 50.757 41.229 23.109 -2.043 -0.525 -0.966 H121 077 32 
077 H122 H122 H 0 0 N N N 52.195 40.971 24.139 -2.046 1.101  -0.240 H122 077 33 
077 H161 H161 H 0 0 N N N 51.949 43.401 24.865 -1.694 0.101  2.001  H161 077 34 
077 H162 H162 H 0 0 N N N 50.293 43.315 24.042 -1.690 -1.525 1.275  H162 077 35 
077 H171 H171 H 0 0 N N N 53.013 40.824 21.204 -4.280 1.575  -1.016 H171 077 36 
077 H172 H172 H 0 0 N N N 54.181 42.194 21.221 -4.442 -0.015 -1.799 H172 077 37 
077 HB   HB   H 0 1 N N N 55.572 40.958 24.187 -7.897 0.971  -1.063 HB   077 38 
# 
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 
077 C1  C3   SING Y N 1  
077 C1  C4   DOUB Y N 2  
077 C2  C5   DOUB Y N 3  
077 C2  C6   SING Y N 4  
077 C3  C6   DOUB Y N 5  
077 C4  C5   SING Y N 6  
077 C6  C8   SING Y N 7  
077 C8  C10  SING Y N 8  
077 C8  C14  DOUB Y N 9  
077 O1  C20  SING N N 10 
077 C10 C60  DOUB Y N 11 
077 C11 C13  DOUB Y N 12 
077 C11 C14  SING Y N 13 
077 C12 C20  SING N N 14 
077 C12 C16  SING N N 15 
077 C20 C17  SING N N 16 
077 C13 C60  SING Y N 17 
077 C13 C16  SING N N 18 
077 C17 C18  SING N N 19 
077 C18 O3   DOUB N N 20 
077 C18 O4   SING N N 21 
077 C1  H1   SING N N 22 
077 C3  H3   SING N N 23 
077 C4  H4   SING N N 24 
077 C2  H2   SING N N 25 
077 C5  H5   SING N N 26 
077 C10 H10  SING N N 27 
077 C14 H14  SING N N 28 
077 O1  HA   SING N N 29 
077 C20 H20  SING N N 30 
077 C60 H60  SING N N 31 
077 C11 H11  SING N N 32 
077 C12 H121 SING N N 33 
077 C12 H122 SING N N 34 
077 C16 H161 SING N N 35 
077 C16 H162 SING N N 36 
077 C17 H171 SING N N 37 
077 C17 H172 SING N N 38 
077 O4  HB   SING N N 39 
# 
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 
077 SMILES           ACDLabs              10.04 "O=C(O)CC(O)CCc1ccc(cc1)c2ccccc2"                                                                                             
077 SMILES_CANONICAL CACTVS               3.352 "O[C@@H](CCc1ccc(cc1)c2ccccc2)CC(O)=O"                                                                                        
077 SMILES           CACTVS               3.352 "O[CH](CCc1ccc(cc1)c2ccccc2)CC(O)=O"                                                                                          
077 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)c2ccc(cc2)CC[C@@H](CC(=O)O)O"                                                                                      
077 SMILES           "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)c2ccc(cc2)CCC(CC(=O)O)O"                                                                                           
077 InChI            InChI                1.03  "InChI=1S/C17H18O3/c18-16(12-17(19)20)11-8-13-6-9-15(10-7-13)14-4-2-1-3-5-14/h1-7,9-10,16,18H,8,11-12H2,(H,19,20)/t16-/m0/s1" 
077 InChIKey         InChI                1.03  ILGSIIFHQGOKKV-INIZCTEOSA-N                                                                                                   
# 
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 
077 "SYSTEMATIC NAME" ACDLabs              10.04 "(3S)-5-biphenyl-4-yl-3-hydroxypentanoic acid"    
077 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(3S)-3-hydroxy-5-(4-phenylphenyl)pentanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
077 "Create component"     2009-07-22 EBI  
077 "Modify aromatic_flag" 2011-06-04 RCSB 
077 "Modify descriptor"    2011-06-04 RCSB 
# 
