data_9O3 # _chem_comp.id 9O3 _chem_comp.name "3,3,3-trifluoro-2,2-dihydroxypropanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H3 F3 O4" _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 160.049 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9O3 _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 6A1B _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 9O3 CAA C1 C 0 1 N N N 141.692 32.263 25.212 1.013 -0.236 0.179 CAA 9O3 1 9O3 CAB C2 C 0 1 N N N 142.843 30.263 26.281 -1.462 -0.142 0.064 CAB 9O3 2 9O3 CAH C3 C 0 1 N N N 142.994 31.519 25.379 -0.189 0.569 -0.317 CAH 9O3 3 9O3 FAE F1 F 0 1 N N N 141.884 33.299 24.408 0.997 -1.508 -0.404 FAE 9O3 4 9O3 FAF F2 F 0 1 N N N 141.323 32.673 26.410 2.195 0.424 -0.175 FAF 9O3 5 9O3 FAG F3 F 0 1 N N N 140.785 31.502 24.694 0.948 -0.361 1.571 FAG 9O3 6 9O3 OAC O1 O 0 1 N N N 142.696 30.415 27.543 -1.652 -1.420 -0.300 OAC 9O3 7 9O3 OAD O2 O 0 1 N N N 142.770 29.123 25.715 -2.312 0.438 0.698 OAD 9O3 8 9O3 OAI O3 O 0 1 N N N 143.485 31.139 24.093 -0.172 1.867 0.279 OAI 9O3 9 9O3 OAJ O4 O 0 1 N N N 143.925 32.438 25.963 -0.123 0.697 -1.739 OAJ 9O3 10 9O3 H1 H1 H 0 1 N N N 142.533 29.571 27.947 -2.484 -1.834 -0.032 H1 9O3 11 9O3 H2 H2 H 0 1 N N N 143.478 30.192 24.018 -0.215 1.857 1.245 H2 9O3 12 9O3 H3 H3 H 0 1 N N N 143.614 32.702 26.821 -0.130 -0.148 -2.210 H3 9O3 13 # # 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 9O3 OAI CAH SING N N 1 9O3 FAE CAA SING N N 2 9O3 FAG CAA SING N N 3 9O3 CAA CAH SING N N 4 9O3 CAA FAF SING N N 5 9O3 CAH OAJ SING N N 6 9O3 CAH CAB SING N N 7 9O3 OAD CAB DOUB N N 8 9O3 CAB OAC SING N N 9 9O3 OAC H1 SING N N 10 9O3 OAI H2 SING N N 11 9O3 OAJ H3 SING N N 12 # # 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 9O3 SMILES ACDLabs 12.01 "C(C(C(O)=O)(O)O)(F)(F)F" 9O3 InChI InChI 1.03 "InChI=1S/C3H3F3O4/c4-3(5,6)2(9,10)1(7)8/h9-10H,(H,7,8)" 9O3 InChIKey InChI 1.03 KWLJNSLMDANMQG-UHFFFAOYSA-N 9O3 SMILES_CANONICAL CACTVS 3.385 "OC(=O)C(O)(O)C(F)(F)F" 9O3 SMILES CACTVS 3.385 "OC(=O)C(O)(O)C(F)(F)F" 9O3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(=O)(C(C(F)(F)F)(O)O)O" 9O3 SMILES "OpenEye OEToolkits" 2.0.6 "C(=O)(C(C(F)(F)F)(O)O)O" # # 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 9O3 "SYSTEMATIC NAME" ACDLabs 12.01 "3,3,3-trifluoro-2,2-dihydroxypropanoic acid" 9O3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3,3,3-tris(fluoranyl)-2,2-bis(oxidanyl)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 9O3 "Create component" 2018-06-12 PDBJ 9O3 "Initial release" 2019-06-19 RCSB ##