data_C1E # _chem_comp.id C1E _chem_comp.name "(2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H9 Cl O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-06 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 252.650 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C1E _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 2RHT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 C1E OA4 OA4 O 0 1 N N N 0.595 16.206 -16.859 1.234 -2.016 0.263 OA4 C1E 1 C1E CA6 CA6 C 0 1 N N N 0.666 14.978 -16.954 1.482 -0.832 0.123 CA6 C1E 2 C1E CA5 CA5 C 0 1 N N N -0.295 14.261 -17.806 0.392 0.139 0.048 CA5 C1E 3 C1E CA4 CA4 C 0 1 N N N -1.314 14.966 -18.339 -0.896 -0.279 0.135 CA4 C1E 4 C1E CA3 CA3 C 0 1 N N N -2.163 14.483 -19.436 -1.950 0.660 0.062 CA3 C1E 5 C1E CLA1 CLA1 CL 0 0 N N N -1.926 12.836 -20.036 -1.598 2.360 0.030 CLA1 C1E 6 C1E CA2 CA2 C 0 1 N N N -3.104 15.244 -20.019 -3.240 0.233 0.019 CA2 C1E 7 C1E OA3 OA3 O 0 1 N N N -3.856 14.749 -20.995 -4.255 1.126 0.120 OA3 C1E 8 C1E CA1 CA1 C 0 1 N N N -3.493 16.532 -19.470 -3.536 -1.202 -0.140 CA1 C1E 9 C1E OA2 OA2 O 0 1 N N N -4.358 16.592 -18.572 -4.808 -1.641 -0.058 OA2 C1E 10 C1E OA1 OA1 O 0 1 N N N -2.866 17.534 -19.834 -2.633 -1.989 -0.343 OA1 C1E 11 C1E CB1 CB1 C 0 1 Y N N 1.759 14.249 -16.207 2.886 -0.377 0.034 CB1 C1E 12 C1E CB2 CB2 C 0 1 Y N N 2.980 14.883 -15.972 3.930 -1.301 0.111 CB2 C1E 13 C1E CB3 CB3 C 0 1 Y N N 3.986 14.225 -15.262 5.237 -0.869 0.028 CB3 C1E 14 C1E CB4 CB4 C 0 1 Y N N 3.786 12.923 -14.805 5.515 0.477 -0.131 CB4 C1E 15 C1E CB5 CB5 C 0 1 Y N N 2.571 12.271 -15.058 4.486 1.399 -0.208 CB5 C1E 16 C1E CB6 CB6 C 0 1 Y N N 1.556 12.938 -15.748 3.174 0.980 -0.132 CB6 C1E 17 C1E HA5 HA5 H 0 1 N N N -0.188 13.204 -17.999 0.612 1.189 -0.076 HA5 C1E 18 C1E HA4 HA4 H 0 1 N N N -1.518 15.946 -17.934 -1.116 -1.329 0.259 HA4 C1E 19 C1E HOA3 HOA3 H 0 0 N N N -4.745 14.631 -20.682 -3.963 2.043 0.221 HOA3 C1E 20 C1E HOA2 HOA2 H 0 0 N N N -4.427 17.486 -18.257 -4.952 -2.591 -0.169 HOA2 C1E 21 C1E HB2 HB2 H 0 1 N N N 3.147 15.885 -16.340 3.714 -2.352 0.236 HB2 C1E 22 C1E HB3 HB3 H 0 1 N N N 4.922 14.726 -15.066 6.045 -1.583 0.087 HB3 C1E 23 C1E HB4 HB4 H 0 1 N N N 4.567 12.417 -14.256 6.541 0.810 -0.195 HB4 C1E 24 C1E HB5 HB5 H 0 1 N N N 2.420 11.256 -14.720 4.710 2.448 -0.332 HB5 C1E 25 C1E HB6 HB6 H 0 1 N N N 0.613 12.444 -15.929 2.371 1.699 -0.198 HB6 C1E 26 # 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 C1E OA3 CA2 SING N N 1 C1E CLA1 CA3 SING N N 2 C1E CA2 CA1 SING N N 3 C1E CA2 CA3 DOUB N N 4 C1E OA1 CA1 DOUB N E 5 C1E CA1 OA2 SING N N 6 C1E CA3 CA4 SING N N 7 C1E CA4 CA5 DOUB N N 8 C1E CA5 CA6 SING N N 9 C1E CA6 OA4 DOUB N Z 10 C1E CA6 CB1 SING N N 11 C1E CB1 CB2 DOUB Y N 12 C1E CB1 CB6 SING Y N 13 C1E CB2 CB3 SING Y N 14 C1E CB6 CB5 DOUB Y N 15 C1E CB3 CB4 DOUB Y N 16 C1E CB5 CB4 SING Y N 17 C1E CA5 HA5 SING N N 18 C1E CA4 HA4 SING N N 19 C1E OA3 HOA3 SING N N 20 C1E OA2 HOA2 SING N N 21 C1E CB2 HB2 SING N N 22 C1E CB3 HB3 SING N N 23 C1E CB4 HB4 SING N N 24 C1E CB5 HB5 SING N N 25 C1E CB6 HB6 SING N N 26 # 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 C1E SMILES ACDLabs 10.04 "O=C(\C=CC(/Cl)=C(/O)C(=O)O)c1ccccc1" C1E SMILES_CANONICAL CACTVS 3.341 "OC(=O)C(/O)=C(Cl)\C=C\C(=O)c1ccccc1" C1E SMILES CACTVS 3.341 "OC(=O)C(O)=C(Cl)C=CC(=O)c1ccccc1" C1E SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(=O)\C=C\C(=C(/C(=O)O)\O)\Cl" C1E SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(=O)C=CC(=C(C(=O)O)O)Cl" C1E InChI InChI 1.03 "InChI=1S/C12H9ClO4/c13-9(11(15)12(16)17)6-7-10(14)8-4-2-1-3-5-8/h1-7,15H,(H,16,17)/b7-6+,11-9-" C1E InChIKey InChI 1.03 IBJDCVXDXGFGIO-FKTQTOOFSA-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 C1E "SYSTEMATIC NAME" ACDLabs 10.04 "(2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid" C1E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenyl-hexa-2,4-dienoic 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 C1E "Create component" 2007-11-06 RCSB C1E "Modify aromatic_flag" 2011-06-04 RCSB C1E "Modify descriptor" 2011-06-04 RCSB #