data_9O6 # _chem_comp.id 9O6 _chem_comp.name "(2R,3S)-3-fluoro-2-hydroxy-3-phenylpropanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 F O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-12 _chem_comp.pdbx_modified_date 2019-06-14 _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 184.164 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9O6 _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 6A1N _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 9O6 CAA C1 C 0 1 Y N N -6.842 -8.968 -41.371 2.987 0.558 1.132 CAA 9O6 1 9O6 CAB C2 C 0 1 Y N N -8.045 -9.658 -41.440 3.770 -0.196 0.278 CAB 9O6 2 9O6 CAC C3 C 0 1 Y N N -8.628 -10.103 -42.677 3.211 -0.763 -0.852 CAC 9O6 3 9O6 CAD C4 C 0 1 Y N N -7.956 -9.782 -43.866 1.869 -0.577 -1.128 CAD 9O6 4 9O6 CAE C5 C 0 1 Y N N -6.728 -9.080 -43.818 1.086 0.176 -0.273 CAE 9O6 5 9O6 CAF C6 C 0 1 Y N N -6.188 -8.678 -42.581 1.644 0.739 0.860 CAF 9O6 6 9O6 CAG C7 C 0 1 N N S -6.041 -8.736 -45.013 -0.376 0.380 -0.573 CAG 9O6 7 9O6 CAH C8 C 0 1 N N R -6.068 -9.874 -46.025 -1.218 -0.292 0.514 CAH 9O6 8 9O6 CAI C9 C 0 1 N N N -5.383 -9.466 -47.364 -2.677 -0.196 0.151 CAI 9O6 9 9O6 FAK F1 F 0 1 N N N -6.581 -7.669 -45.582 -0.660 1.749 -0.603 FAK 9O6 10 9O6 OAJ O1 O 0 1 N N N -5.330 -10.902 -45.413 -0.845 -1.667 0.624 OAJ 9O6 11 9O6 OAL O2 O 0 1 N N N -6.107 -8.929 -48.234 -3.308 -1.198 -0.087 OAL 9O6 12 9O6 OAM O3 O 0 1 N N N -4.169 -9.722 -47.517 -3.276 1.004 0.091 OAM 9O6 13 9O6 H1 H1 H 0 1 N N N -6.424 -8.665 -40.422 3.424 1.001 2.015 H1 9O6 14 9O6 H2 H2 H 0 1 N N N -8.568 -9.871 -40.520 4.819 -0.341 0.493 H2 9O6 15 9O6 H3 H3 H 0 1 N N N -9.551 -10.664 -42.690 3.823 -1.351 -1.520 H3 9O6 16 9O6 H4 H4 H 0 1 N N N -8.376 -10.071 -44.818 1.434 -1.016 -2.013 H4 9O6 17 9O6 H5 H5 H 0 1 N N N -5.254 -8.137 -42.562 1.033 1.327 1.528 H5 9O6 18 9O6 H6 H6 H 0 1 N N N -4.987 -8.540 -44.768 -0.613 -0.062 -1.541 H6 9O6 19 9O6 H7 H7 H 0 1 N N N -7.107 -10.179 -46.221 -1.047 0.208 1.467 H7 9O6 20 9O6 H8 H8 H 0 1 N N N -5.748 -11.150 -44.597 -0.970 -2.175 -0.189 H8 9O6 21 9O6 H9 H9 H 0 1 N N N -3.894 -9.447 -48.384 -4.214 1.016 -0.146 H9 9O6 22 # # 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 9O6 OAL CAI DOUB N N 1 9O6 OAM CAI SING N N 2 9O6 CAI CAH SING N N 3 9O6 CAH OAJ SING N N 4 9O6 CAH CAG SING N N 5 9O6 FAK CAG SING N N 6 9O6 CAG CAE SING N N 7 9O6 CAD CAE DOUB Y N 8 9O6 CAD CAC SING Y N 9 9O6 CAE CAF SING Y N 10 9O6 CAC CAB DOUB Y N 11 9O6 CAF CAA DOUB Y N 12 9O6 CAB CAA SING Y N 13 9O6 CAA H1 SING N N 14 9O6 CAB H2 SING N N 15 9O6 CAC H3 SING N N 16 9O6 CAD H4 SING N N 17 9O6 CAF H5 SING N N 18 9O6 CAG H6 SING N N 19 9O6 CAH H7 SING N N 20 9O6 OAJ H8 SING N N 21 9O6 OAM H9 SING N N 22 # # 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 9O6 SMILES ACDLabs 12.01 "c1cccc(c1)C(C(O)C(=O)O)F" 9O6 InChI InChI 1.03 "InChI=1S/C9H9FO3/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8,11H,(H,12,13)/t7-,8-/m0/s1" 9O6 InChIKey InChI 1.03 POQABCILWJYWJF-YUMQZZPRSA-N 9O6 SMILES_CANONICAL CACTVS 3.385 "O[C@@H]([C@@H](F)c1ccccc1)C(O)=O" 9O6 SMILES CACTVS 3.385 "O[CH]([CH](F)c1ccccc1)C(O)=O" 9O6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)[C@@H]([C@@H](C(=O)O)O)F" 9O6 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(C(C(=O)O)O)F" # # 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 9O6 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3S)-3-fluoro-2-hydroxy-3-phenylpropanoic acid" 9O6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},3~{S})-3-fluoranyl-2-oxidanyl-3-phenyl-propanoic 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 9O6 "Create component" 2018-06-12 PDBJ 9O6 "Modify name" 2018-07-06 PDBJ 9O6 "Initial release" 2019-06-19 RCSB ##