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 #