data_GJK # _chem_comp.id GJK _chem_comp.name "(~{E})-4-(3-methoxy-4-oxidanyl-phenyl)but-3-en-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-18 _chem_comp.pdbx_modified_date 2019-09-27 _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 192.211 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GJK _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 6HOP _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 GJK C12 C1 C 0 1 N N N -22.882 18.832 -13.736 -3.902 -0.164 -0.005 C12 GJK 1 GJK C13 C2 C 0 1 N N N -23.366 19.212 -12.356 -5.082 0.772 -0.004 C13 GJK 2 GJK C01 C3 C 0 1 N N N -21.990 13.388 -17.242 3.008 -2.546 -0.004 C01 GJK 3 GJK O02 O1 O 0 1 N N N -22.050 12.527 -16.117 3.284 -1.143 0.009 O02 GJK 4 GJK C03 C4 C 0 1 Y N N -22.284 13.112 -14.860 2.214 -0.303 0.010 C03 GJK 5 GJK C04 C5 C 0 1 Y N N -22.366 12.261 -13.758 2.413 1.078 0.016 C04 GJK 6 GJK O05 O2 O 0 1 N N N -22.209 10.885 -13.950 3.674 1.581 0.021 O05 GJK 7 GJK C06 C6 C 0 1 Y N N -22.602 12.750 -12.474 1.324 1.940 0.016 C06 GJK 8 GJK C07 C7 C 0 1 Y N N -22.763 14.116 -12.300 0.042 1.436 0.011 C07 GJK 9 GJK C08 C8 C 0 1 Y N N -22.680 14.977 -13.388 -0.166 0.051 0.004 C08 GJK 10 GJK C09 C9 C 0 1 Y N N -22.447 14.487 -14.676 0.934 -0.817 -0.002 C09 GJK 11 GJK C10 C10 C 0 1 N N N -22.866 16.462 -13.118 -1.531 -0.489 -0.001 C10 GJK 12 GJK C11 C11 C 0 1 N N N -22.667 17.377 -14.081 -2.593 0.354 -0.000 C11 GJK 13 GJK O14 O3 O 0 1 N N N -22.689 19.685 -14.576 -4.080 -1.366 -0.006 O14 GJK 14 GJK H1 H1 H 0 1 N N N -23.487 20.304 -12.297 -4.729 1.803 0.001 H1 GJK 15 GJK H2 H2 H 0 1 N N N -24.332 18.725 -12.159 -5.684 0.599 -0.897 H2 GJK 16 GJK H3 H3 H 0 1 N N N -22.631 18.884 -11.606 -5.689 0.592 0.883 H3 GJK 17 GJK H4 H4 H 0 1 N N N -21.803 12.795 -18.149 3.946 -3.101 -0.002 H4 GJK 18 GJK H5 H5 H 0 1 N N N -22.945 13.923 -17.345 2.428 -2.810 0.881 H5 GJK 19 GJK H6 H6 H 0 1 N N N -21.176 14.114 -17.105 2.438 -2.796 -0.899 H6 GJK 20 GJK H7 H7 H 0 1 N N N -22.289 10.437 -13.116 4.041 1.730 -0.861 H7 GJK 21 GJK H8 H8 H 0 1 N N N -22.658 12.077 -11.631 1.483 3.008 0.021 H8 GJK 22 GJK H9 H9 H 0 1 N N N -22.954 14.513 -11.314 -0.803 2.109 0.012 H9 GJK 23 GJK H10 H10 H 0 1 N N N -22.394 15.162 -15.517 0.779 -1.886 -0.012 H10 GJK 24 GJK H11 H11 H 0 1 N N N -23.164 16.787 -12.132 -1.689 -1.557 -0.006 H11 GJK 25 GJK H12 H12 H 0 1 N N N -22.362 17.081 -15.074 -2.434 1.422 0.005 H12 GJK 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 GJK C01 O02 SING N N 1 GJK O02 C03 SING N N 2 GJK C03 C09 DOUB Y N 3 GJK C03 C04 SING Y N 4 GJK C09 C08 SING Y N 5 GJK O14 C12 DOUB N N 6 GJK C11 C12 SING N N 7 GJK C11 C10 DOUB N E 8 GJK O05 C04 SING N N 9 GJK C04 C06 DOUB Y N 10 GJK C12 C13 SING N N 11 GJK C08 C10 SING N N 12 GJK C08 C07 DOUB Y N 13 GJK C06 C07 SING Y N 14 GJK C13 H1 SING N N 15 GJK C13 H2 SING N N 16 GJK C13 H3 SING N N 17 GJK C01 H4 SING N N 18 GJK C01 H5 SING N N 19 GJK C01 H6 SING N N 20 GJK O05 H7 SING N N 21 GJK C06 H8 SING N N 22 GJK C07 H9 SING N N 23 GJK C09 H10 SING N N 24 GJK C10 H11 SING N N 25 GJK C11 H12 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 GJK InChI InChI 1.03 "InChI=1S/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3/b4-3+" GJK InChIKey InChI 1.03 AFWKBSMFXWNGRE-ONEGZZNKSA-N GJK SMILES_CANONICAL CACTVS 3.385 "COc1cc(/C=C/C(C)=O)ccc1O" GJK SMILES CACTVS 3.385 "COc1cc(C=CC(C)=O)ccc1O" GJK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)/C=C/c1ccc(c(c1)OC)O" GJK SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)C=Cc1ccc(c(c1)OC)O" # _pdbx_chem_comp_identifier.comp_id GJK _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(~{E})-4-(3-methoxy-4-oxidanyl-phenyl)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 GJK "Create component" 2018-09-18 EBI GJK "Other modification" 2018-09-26 EBI GJK "Initial release" 2019-10-02 RCSB ##