data_ENY # _chem_comp.id ENY _chem_comp.name "(2Z)-2-hydroxy-4-(6-methoxynaphthalen-2-yl)-4-oxobut-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-23 _chem_comp.pdbx_modified_date 2018-08-31 _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 272.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ENY _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 6C7B _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 ENY C10 C1 C 0 1 Y N N 33.770 77.299 61.998 -0.347 -0.211 0.003 C10 ENY 1 ENY C13 C2 C 0 1 N N N 36.480 79.957 63.111 -4.129 -0.237 -0.000 C13 ENY 2 ENY C15 C3 C 0 1 N N N 37.733 80.143 63.914 -5.264 0.714 -0.002 C15 ENY 3 ENY C20 C4 C 0 1 Y N N 30.770 74.220 61.746 3.570 1.263 0.004 C20 ENY 4 ENY C01 C5 C 0 1 N N N 27.886 73.207 59.626 6.944 -0.131 -0.004 C01 ENY 5 ENY C03 C6 C 0 1 Y N N 29.789 74.224 60.765 4.622 0.374 0.000 C03 ENY 6 ENY C04 C7 C 0 1 Y N N 29.792 75.284 59.812 4.391 -1.006 -0.004 C04 ENY 7 ENY C05 C8 C 0 1 Y N N 30.745 76.293 59.869 3.125 -1.502 -0.004 C05 ENY 8 ENY C06 C9 C 0 1 Y N N 31.774 76.306 60.874 2.027 -0.621 -0.000 C06 ENY 9 ENY C07 C10 C 0 1 Y N N 31.772 75.237 61.812 2.253 0.780 0.004 C07 ENY 10 ENY C08 C11 C 0 1 Y N N 32.785 75.226 62.827 1.157 1.663 0.001 C08 ENY 11 ENY C09 C12 C 0 1 Y N N 33.759 76.205 62.933 -0.108 1.176 0.002 C09 ENY 12 ENY C11 C13 C 0 1 N N N 34.860 78.364 62.074 -1.734 -0.717 0.003 C11 ENY 13 ENY C12 C14 C 0 1 N N N 35.666 78.866 63.238 -2.858 0.226 0.001 C12 ENY 14 ENY C19 C15 C 0 1 Y N N 32.802 77.318 60.992 0.712 -1.107 -0.000 C19 ENY 15 ENY O02 O1 O 0 1 N N N 28.836 73.218 60.703 5.897 0.841 0.000 O02 ENY 16 ENY O14 O2 O 0 1 N N N 36.643 80.611 61.904 -4.364 -1.570 0.002 O14 ENY 17 ENY O16 O3 O 0 1 N N N 37.659 79.666 65.197 -6.530 0.253 -0.003 O16 ENY 18 ENY O17 O4 O 0 1 N N N 38.856 80.146 63.433 -5.053 1.910 -0.004 O17 ENY 19 ENY O18 O5 O 0 1 N N N 35.115 78.908 60.985 -1.945 -1.915 0.004 O18 ENY 20 ENY H2 H2 H 0 1 N N N 30.777 73.427 62.479 3.759 2.327 0.007 H2 ENY 21 ENY H3 H3 H 0 1 N N N 27.213 72.344 59.739 6.860 -0.752 -0.895 H3 ENY 22 ENY H4 H4 H 0 1 N N N 27.297 74.136 59.647 7.909 0.375 -0.003 H4 ENY 23 ENY H5 H5 H 0 1 N N N 28.420 73.133 58.667 6.862 -0.758 0.885 H5 ENY 24 ENY H6 H6 H 0 1 N N N 29.043 75.303 59.035 5.229 -1.687 -0.007 H6 ENY 25 ENY H7 H7 H 0 1 N N N 30.712 77.089 59.139 2.962 -2.570 -0.008 H7 ENY 26 ENY H8 H8 H 0 1 N N N 32.789 74.417 63.542 1.325 2.730 0.000 H8 ENY 27 ENY H9 H9 H 0 1 N N N 34.505 76.148 63.712 -0.944 1.860 0.001 H9 ENY 28 ENY H10 H10 H 0 1 N N N 35.602 78.358 64.189 -2.670 1.289 -0.001 H10 ENY 29 ENY H12 H12 H 0 1 N N N 32.821 78.122 60.271 0.525 -2.171 -0.003 H12 ENY 30 ENY H13 H13 H 0 1 N N N 36.132 80.172 61.234 -5.302 -1.804 0.001 H13 ENY 31 ENY H14 H14 H 0 1 N N N 38.526 79.414 65.492 -7.237 0.913 -0.004 H14 ENY 32 # 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 ENY C01 O02 SING N N 1 ENY C04 C05 DOUB Y N 2 ENY C04 C03 SING Y N 3 ENY C05 C06 SING Y N 4 ENY O02 C03 SING N N 5 ENY C03 C20 DOUB Y N 6 ENY C06 C19 DOUB Y N 7 ENY C06 C07 SING Y N 8 ENY O18 C11 DOUB N N 9 ENY C19 C10 SING Y N 10 ENY C20 C07 SING Y N 11 ENY C07 C08 DOUB Y N 12 ENY O14 C13 SING N N 13 ENY C10 C11 SING N N 14 ENY C10 C09 DOUB Y N 15 ENY C11 C12 SING N N 16 ENY C08 C09 SING Y N 17 ENY C13 C12 DOUB N Z 18 ENY C13 C15 SING N N 19 ENY O17 C15 DOUB N N 20 ENY C15 O16 SING N N 21 ENY C20 H2 SING N N 22 ENY C01 H3 SING N N 23 ENY C01 H4 SING N N 24 ENY C01 H5 SING N N 25 ENY C04 H6 SING N N 26 ENY C05 H7 SING N N 27 ENY C08 H8 SING N N 28 ENY C09 H9 SING N N 29 ENY C12 H10 SING N N 30 ENY C19 H12 SING N N 31 ENY O14 H13 SING N N 32 ENY O16 H14 SING N N 33 # 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 ENY SMILES ACDLabs 12.01 "c1(C(/C=C(/C(O)=O)O)=O)ccc2cc(ccc2c1)OC" ENY InChI InChI 1.03 "InChI=1S/C15H12O5/c1-20-12-5-4-9-6-11(3-2-10(9)7-12)13(16)8-14(17)15(18)19/h2-8,17H,1H3,(H,18,19)/b14-8-" ENY InChIKey InChI 1.03 GXCSYGHKRWPUNE-ZSOIEALJSA-N ENY SMILES_CANONICAL CACTVS 3.385 "COc1ccc2cc(ccc2c1)C(=O)/C=C(O)/C(O)=O" ENY SMILES CACTVS 3.385 "COc1ccc2cc(ccc2c1)C(=O)C=C(O)C(O)=O" ENY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc2cc(ccc2c1)C(=O)/C=C(/C(=O)O)\O" ENY SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc2cc(ccc2c1)C(=O)C=C(C(=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 ENY "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z)-2-hydroxy-4-(6-methoxynaphthalen-2-yl)-4-oxobut-2-enoic acid" ENY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{Z})-4-(6-methoxynaphthalen-2-yl)-2-oxidanyl-4-oxidanylidene-but-2-enoic 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 ENY "Create component" 2018-01-23 RCSB ENY "Initial release" 2018-09-05 RCSB #