data_K6H # _chem_comp.id K6H _chem_comp.name "(2S)-2-chloranyl-2-[(2R)-5-oxidanylidene-2H-furan-2-yl]ethanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H5 Cl O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 5-CHLOROMUCONOLACTONE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-20 _chem_comp.pdbx_modified_date 2021-03-01 _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 176.554 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K6H _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 3ZO7 _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 K6H OAB OAB O 0 1 N N N 40.115 44.665 40.230 -2.872 -1.125 -0.929 OAB K6H 1 K6H CAI CAI C 0 1 N N N 40.338 45.231 39.173 -2.099 -0.590 -0.158 CAI K6H 2 K6H OAG OAG O 0 1 N N N 40.995 46.525 39.065 -0.862 -1.035 0.129 OAG K6H 3 K6H CAE CAE C 0 1 N N N 39.992 44.728 37.845 -2.375 0.639 0.591 CAE K6H 4 K6H CAF CAF C 0 1 N N N 40.381 45.634 36.968 -1.320 0.950 1.340 CAF K6H 5 K6H CAK CAK C 0 1 N N R 41.013 46.828 37.657 -0.275 -0.112 1.089 CAK K6H 6 K6H CAJ CAJ C 0 1 N N S 42.432 47.081 37.154 0.988 0.524 0.505 CAJ K6H 7 K6H CLAD CLAD CL 0 0 N N N 42.363 47.705 35.478 0.551 1.511 -0.939 CLAD K6H 8 K6H CAH CAH C 0 1 N N N 43.239 45.816 37.198 1.955 -0.559 0.099 CAH K6H 9 K6H OAA OAA O 0 1 N N N 43.331 45.129 36.157 1.559 -1.525 -0.509 OAA K6H 10 K6H OAC OAC O 0 1 N N N 43.787 45.496 38.276 3.255 -0.450 0.413 OAC K6H 11 K6H HAE HAE H 0 1 N N N 39.508 43.789 37.623 -3.293 1.206 0.542 HAE K6H 12 K6H HAK HAK H 0 1 N N N 40.402 47.720 37.457 -0.038 -0.636 2.016 HAK K6H 13 K6H HAF HAF H 0 1 N N N 40.264 45.538 35.899 -1.227 1.800 1.999 HAF K6H 14 K6H HAJ HAJ H 0 1 N N N 42.912 47.860 37.765 1.453 1.164 1.255 HAJ K6H 15 K6H HAC HAC H 0 1 N N N 44.259 44.680 38.162 3.836 -1.169 0.132 HAC K6H 16 # # 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 K6H OAB CAI DOUB N N 1 K6H CAI OAG SING N N 2 K6H CAI CAE SING N N 3 K6H OAG CAK SING N N 4 K6H CAE CAF DOUB N N 5 K6H CAF CAK SING N N 6 K6H CAK CAJ SING N N 7 K6H CAJ CLAD SING N N 8 K6H CAJ CAH SING N N 9 K6H CAH OAA DOUB N N 10 K6H CAH OAC SING N N 11 K6H CAE HAE SING N N 12 K6H CAK HAK SING N N 13 K6H CAF HAF SING N N 14 K6H CAJ HAJ SING N N 15 K6H OAC HAC SING N N 16 # # 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 K6H SMILES ACDLabs 12.01 "O=C1OC(C=C1)C(Cl)C(=O)O" K6H InChI InChI 1.03 "InChI=1S/C6H5ClO4/c7-5(6(9)10)3-1-2-4(8)11-3/h1-3,5H,(H,9,10)/t3-,5+/m1/s1" K6H InChIKey InChI 1.03 KGCZGOVWTWDEQD-WUJLRWPWSA-N K6H SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@@H](Cl)[C@@H]1OC(=O)C=C1" K6H SMILES CACTVS 3.385 "OC(=O)[CH](Cl)[CH]1OC(=O)C=C1" K6H SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1=CC(=O)O[C@H]1[C@@H](C(=O)O)Cl" K6H SMILES "OpenEye OEToolkits" 1.9.2 "C1=CC(=O)OC1C(C(=O)O)Cl" # # 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 K6H "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-chloro[(2R)-5-oxo-2,5-dihydrofuran-2-yl]ethanoic acid" K6H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-chloranyl-2-[(2R)-5-oxidanylidene-2H-furan-2-yl]ethanoic 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 K6H "Create component" 2013-02-20 EBI K6H "Initial release" 2013-03-06 RCSB K6H "Modify descriptor" 2014-09-05 RCSB K6H "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id K6H _pdbx_chem_comp_synonyms.name 5-CHLOROMUCONOLACTONE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##