data_8MK # _chem_comp.id 8MK _chem_comp.name "(~{E})-4-(4-hydroxyphenyl)but-3-en-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-11 _chem_comp.pdbx_modified_date 2018-02-23 _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 162.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8MK _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 5N4Z _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 8MK C4 C1 C 0 1 Y N N 91.013 87.351 -5.083 0.359 0.364 0.005 C4 8MK 1 8MK C5 C2 C 0 1 Y N N 91.708 87.450 -6.288 0.805 -0.963 0.008 C5 8MK 2 8MK C6 C3 C 0 1 Y N N 93.067 87.202 -6.357 2.155 -1.233 0.014 C6 8MK 3 8MK C7 C4 C 0 1 Y N N 93.764 86.837 -5.213 3.075 -0.190 0.016 C7 8MK 4 8MK C8 C5 C 0 1 Y N N 93.089 86.728 -4.004 2.637 1.130 0.014 C8 8MK 5 8MK C9 C6 C 0 1 Y N N 91.732 86.988 -3.945 1.290 1.411 0.003 C9 8MK 6 8MK O O1 O 0 1 N N N 86.625 88.619 -6.717 -3.742 1.077 -0.012 O 8MK 7 8MK C1 C7 C 0 1 N N N 87.393 88.336 -5.779 -3.357 -0.075 -0.004 C1 8MK 8 8MK C C8 C 0 1 N N N 86.890 88.373 -4.364 -4.357 -1.203 -0.002 C 8MK 9 8MK C2 C9 C 0 1 N N N 88.791 87.946 -6.039 -1.978 -0.357 0.002 C2 8MK 10 8MK C3 C10 C 0 1 N N N 89.578 87.614 -5.024 -1.079 0.658 -0.001 C3 8MK 11 8MK O1 O2 O 0 1 N N N 95.109 86.593 -5.284 4.405 -0.461 0.022 O1 8MK 12 8MK H1 H1 H 0 1 N N N 91.174 87.726 -7.185 0.092 -1.774 0.006 H1 8MK 13 8MK H2 H2 H 0 1 N N N 93.586 87.292 -7.300 2.500 -2.256 0.016 H2 8MK 14 8MK H3 H3 H 0 1 N N N 93.623 86.440 -3.111 3.356 1.936 0.016 H3 8MK 15 8MK H4 H4 H 0 1 N N N 91.219 86.908 -2.998 0.951 2.437 -0.003 H4 8MK 16 8MK H5 H5 H 0 1 N N N 85.830 88.668 -4.359 -5.367 -0.794 -0.007 H5 8MK 17 8MK H6 H6 H 0 1 N N N 86.995 87.376 -3.912 -4.210 -1.821 -0.888 H6 8MK 18 8MK H7 H7 H 0 1 N N N 87.477 89.102 -3.785 -4.216 -1.811 0.892 H7 8MK 19 8MK H8 H8 H 0 1 N N N 89.172 87.931 -7.049 -1.636 -1.381 0.008 H8 8MK 20 8MK H9 H9 H 0 1 N N N 89.109 87.530 -4.055 -1.421 1.682 -0.007 H9 8MK 21 8MK H10 H10 H 0 1 N N N 95.434 86.357 -4.423 4.793 -0.541 -0.859 H10 8MK 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 8MK O C1 DOUB N N 1 8MK C6 C5 DOUB Y N 2 8MK C6 C7 SING Y N 3 8MK C5 C4 SING Y N 4 8MK C2 C1 SING N N 5 8MK C2 C3 DOUB N E 6 8MK C1 C SING N N 7 8MK O1 C7 SING N N 8 8MK C7 C8 DOUB Y N 9 8MK C4 C3 SING N N 10 8MK C4 C9 DOUB Y N 11 8MK C8 C9 SING Y N 12 8MK C5 H1 SING N N 13 8MK C6 H2 SING N N 14 8MK C8 H3 SING N N 15 8MK C9 H4 SING N N 16 8MK C H5 SING N N 17 8MK C H6 SING N N 18 8MK C H7 SING N N 19 8MK C2 H8 SING N N 20 8MK C3 H9 SING N N 21 8MK O1 H10 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 8MK InChI InChI 1.03 "InChI=1S/C10H10O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h2-7,12H,1H3/b3-2+" 8MK InChIKey InChI 1.03 OCNIKEFATSKIBE-NSCUHMNNSA-N 8MK SMILES_CANONICAL CACTVS 3.385 "CC(=O)\C=C\c1ccc(O)cc1" 8MK SMILES CACTVS 3.385 "CC(=O)C=Cc1ccc(O)cc1" 8MK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)/C=C/c1ccc(cc1)O" 8MK SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)C=Cc1ccc(cc1)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 8MK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E})-4-(4-hydroxyphenyl)but-3-en-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8MK "Create component" 2017-02-11 RCSB 8MK "Initial release" 2018-02-28 RCSB #