data_576 # _chem_comp.id 576 _chem_comp.name "(3S)-5-(9H-FLUOREN-2-YL)-3-HYDROXYPENTANOIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 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 282.334 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 576 _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 2WOA _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 576 O1 O1 O 0 1 N N N 50.511 43.372 21.938 4.303 1.445 0.441 O1 576 1 576 C2 C2 C 0 1 N N S 51.411 42.872 22.920 3.877 0.096 0.244 C2 576 2 576 C17 C17 C 0 1 N N N 52.604 42.138 22.261 4.693 -0.537 -0.886 C17 576 3 576 C18 C18 C 0 1 N N N 53.368 41.111 23.130 6.138 -0.632 -0.469 C18 576 4 576 O20 O20 O 0 1 N N N 53.232 39.921 22.916 6.481 -0.234 0.619 O20 576 5 576 O19 O19 O 0 1 N N N 54.108 41.463 24.050 7.045 -1.158 -1.308 O19 576 6 576 C3 C3 C 0 1 N N N 50.621 42.126 24.014 2.393 0.078 -0.128 C3 576 7 576 C4 C4 C 0 1 N N N 50.138 43.091 25.102 1.566 0.596 1.051 C4 576 8 576 C5 C5 C 0 1 Y N N 49.490 42.464 26.320 0.105 0.579 0.686 C5 576 9 576 C6 C6 C 0 1 Y N N 49.078 43.292 27.386 -0.659 -0.546 0.943 C6 576 10 576 C7 C7 C 0 1 Y N N 48.479 42.698 28.512 -1.996 -0.564 0.609 C7 576 11 576 C1 C1 C 0 1 N N N 47.946 43.384 29.770 -3.065 -1.619 0.759 C1 576 12 576 C16 C16 C 0 1 Y N N 47.432 42.175 30.581 -4.328 -1.016 0.195 C16 576 13 576 C15 C15 C 0 1 Y N N 46.813 42.186 31.868 -5.610 -1.508 0.065 C15 576 14 576 C14 C14 C 0 1 Y N N 46.398 40.953 32.438 -6.598 -0.723 -0.502 C14 576 15 576 C13 C13 C 0 1 Y N N 46.604 39.745 31.710 -6.303 0.556 -0.939 C13 576 16 576 C12 C12 C 0 1 Y N N 47.216 39.756 30.422 -5.023 1.055 -0.813 C12 576 17 576 C11 C11 C 0 1 Y N N 47.631 40.984 29.873 -4.021 0.269 -0.242 C11 576 18 576 C8 C8 C 0 1 Y N N 48.293 41.318 28.594 -2.586 0.548 0.013 C8 576 19 576 C9 C9 C 0 1 Y N N 48.689 40.481 27.543 -1.810 1.679 -0.243 C9 576 20 576 C10 C10 C 0 1 Y N N 49.289 41.062 26.407 -0.473 1.690 0.098 C10 576 21 576 H1 H1 H 0 1 N N N 49.650 43.483 22.324 4.198 2.009 -0.338 H1 576 22 576 H2 H2 H 0 1 N N N 51.913 43.685 23.465 4.029 -0.471 1.163 H2 576 23 576 H171 H171 H 0 0 N N N 52.206 41.592 21.393 4.309 -1.535 -1.096 H171 576 24 576 H172 H172 H 0 0 N N N 53.337 42.926 22.033 4.613 0.079 -1.781 H172 576 25 576 H31C H31C H 0 0 N N N 49.747 41.640 23.555 2.228 0.717 -0.995 H31C 576 26 576 H32C H32C H 0 0 N N N 51.284 41.380 24.477 2.090 -0.941 -0.364 H32C 576 27 576 H19 H19 H 0 1 N N N 54.477 40.696 24.471 7.960 -1.198 -0.996 H19 576 28 576 H41C H41C H 0 0 N N N 51.017 43.652 25.453 1.731 -0.043 1.919 H41C 576 29 576 H42C H42C H 0 0 N N N 49.353 43.701 24.630 1.870 1.615 1.288 H42C 576 30 576 H6 H6 H 0 1 N N N 49.220 44.362 27.338 -0.207 -1.411 1.405 H6 576 31 576 H10 H10 H 0 1 N N N 49.601 40.429 25.589 0.125 2.568 -0.097 H10 576 32 576 H11C H11C H 0 0 N N N 48.729 43.942 30.304 -2.792 -2.512 0.198 H11C 576 33 576 H12C H12C H 0 0 N N N 47.179 44.147 29.572 -3.204 -1.865 1.812 H12C 576 34 576 H15 H15 H 0 1 N N N 46.663 43.115 32.398 -5.843 -2.506 0.406 H15 576 35 576 H14 H14 H 0 1 N N N 45.932 40.931 33.412 -7.602 -1.109 -0.604 H14 576 36 576 H13 H13 H 0 1 N N N 46.291 38.805 32.141 -7.077 1.165 -1.382 H13 576 37 576 H12 H12 H 0 1 N N N 47.359 38.835 29.876 -4.797 2.054 -1.156 H12 576 38 576 H9 H9 H 0 1 N N N 48.538 39.413 27.602 -2.256 2.547 -0.705 H9 576 39 # 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 576 O1 C2 SING N N 1 576 C2 C17 SING N N 2 576 C2 C3 SING N N 3 576 C17 C18 SING N N 4 576 C18 O20 DOUB N N 5 576 C18 O19 SING N N 6 576 C3 C4 SING N N 7 576 C4 C5 SING N N 8 576 C5 C6 SING Y N 9 576 C5 C10 DOUB Y N 10 576 C6 C7 DOUB Y N 11 576 C7 C1 SING N N 12 576 C7 C8 SING Y N 13 576 C1 C16 SING N N 14 576 C16 C15 SING Y N 15 576 C16 C11 DOUB Y N 16 576 C15 C14 DOUB Y N 17 576 C14 C13 SING Y N 18 576 C13 C12 DOUB Y N 19 576 C12 C11 SING Y N 20 576 C11 C8 SING Y N 21 576 C8 C9 DOUB Y N 22 576 C9 C10 SING Y N 23 576 O1 H1 SING N N 24 576 C2 H2 SING N N 25 576 C17 H171 SING N N 26 576 C17 H172 SING N N 27 576 C3 H31C SING N N 28 576 C3 H32C SING N N 29 576 O19 H19 SING N N 30 576 C4 H41C SING N N 31 576 C4 H42C SING N N 32 576 C6 H6 SING N N 33 576 C10 H10 SING N N 34 576 C1 H11C SING N N 35 576 C1 H12C SING N N 36 576 C15 H15 SING N N 37 576 C14 H14 SING N N 38 576 C13 H13 SING N N 39 576 C12 H12 SING N N 40 576 C9 H9 SING N N 41 # 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 576 SMILES ACDLabs 10.04 "O=C(O)CC(O)CCc3ccc2c1ccccc1Cc2c3" 576 SMILES_CANONICAL CACTVS 3.352 "O[C@@H](CCc1ccc2c(Cc3ccccc23)c1)CC(O)=O" 576 SMILES CACTVS 3.352 "O[CH](CCc1ccc2c(Cc3ccccc23)c1)CC(O)=O" 576 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1ccc-2c(c1)Cc3c2ccc(c3)CC[C@@H](CC(=O)O)O" 576 SMILES "OpenEye OEToolkits" 1.6.1 "c1ccc-2c(c1)Cc3c2ccc(c3)CCC(CC(=O)O)O" 576 InChI InChI 1.03 "InChI=1S/C18H18O3/c19-15(11-18(20)21)7-5-12-6-8-17-14(9-12)10-13-3-1-2-4-16(13)17/h1-4,6,8-9,15,19H,5,7,10-11H2,(H,20,21)/t15-/m0/s1" 576 InChIKey InChI 1.03 QNNGXIOOEUXOPM-HNNXBMFYSA-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 576 "SYSTEMATIC NAME" ACDLabs 10.04 "(3S)-5-(9H-fluoren-2-yl)-3-hydroxypentanoic acid" 576 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(3S)-5-(9H-fluoren-2-yl)-3-hydroxy-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 576 "Create component" 2009-07-22 EBI 576 "Modify aromatic_flag" 2011-06-04 RCSB 576 "Modify descriptor" 2011-06-04 RCSB #