data_7FJ # _chem_comp.id 7FJ _chem_comp.name "4,4'-[(1,3-dihydro-2H-inden-2-ylidene)methylene]diphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H18 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-18 _chem_comp.pdbx_modified_date 2017-01-13 _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 314.377 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7FJ _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 5TMT _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 7FJ C01 C1 C 0 1 N N N -3.604 20.376 4.136 -1.804 1.203 0.019 C01 7FJ 1 7FJ C02 C2 C 0 1 Y N N -2.983 21.591 3.844 -3.223 0.690 0.010 C02 7FJ 2 7FJ C03 C3 C 0 1 Y N N -1.706 21.851 3.473 -4.425 1.380 0.022 C03 7FJ 3 7FJ C04 C4 C 0 1 Y N N -1.320 23.191 3.226 -5.622 0.691 0.012 C04 7FJ 4 7FJ C05 C5 C 0 1 Y N N -2.270 24.225 3.367 -5.622 -0.691 -0.010 C05 7FJ 5 7FJ C06 C6 C 0 1 Y N N -3.593 23.888 3.754 -4.425 -1.380 -0.022 C06 7FJ 6 7FJ C07 C7 C 0 1 Y N N -3.906 22.593 3.976 -3.223 -0.690 -0.012 C07 7FJ 7 7FJ C08 C8 C 0 1 N N N -5.113 22.025 4.365 -1.804 -1.203 -0.020 C08 7FJ 8 7FJ C09 C9 C 0 1 N N N -4.837 20.690 4.701 -0.891 0.000 -0.000 C09 7FJ 9 7FJ C10 C10 C 0 1 N N N -5.501 19.943 5.626 0.448 -0.000 -0.000 C10 7FJ 10 7FJ C11 C11 C 0 1 Y N N -6.818 20.221 6.070 1.189 -1.284 -0.020 C11 7FJ 11 7FJ C12 C12 C 0 1 Y N N -7.851 20.633 5.182 1.092 -2.164 1.057 C12 7FJ 12 7FJ C13 C13 C 0 1 Y N N -9.144 20.896 5.657 1.783 -3.357 1.035 C13 7FJ 13 7FJ C14 C14 C 0 1 Y N N -9.415 20.722 7.022 2.574 -3.683 -0.058 C14 7FJ 14 7FJ O01 O1 O 0 1 N N N -10.670 20.964 7.494 3.253 -4.860 -0.077 O01 7FJ 15 7FJ C15 C15 C 0 1 Y N N -8.415 20.297 7.928 2.673 -2.809 -1.133 C15 7FJ 16 7FJ C16 C16 C 0 1 Y N N -7.109 20.042 7.446 1.980 -1.617 -1.119 C16 7FJ 17 7FJ C17 C17 C 0 1 Y N N -4.847 18.871 6.275 1.189 1.284 0.020 C17 7FJ 18 7FJ C18 C18 C 0 1 Y N N -5.266 17.543 5.996 1.093 2.164 -1.057 C18 7FJ 19 7FJ C19 C19 C 0 1 Y N N -4.643 16.461 6.628 1.783 3.357 -1.035 C19 7FJ 20 7FJ C20 C20 C 0 1 Y N N -3.596 16.708 7.544 2.574 3.683 0.059 C20 7FJ 21 7FJ O02 O2 O 0 1 N N N -2.990 15.653 8.156 3.253 4.860 0.078 O02 7FJ 22 7FJ C21 C21 C 0 1 Y N N -3.164 18.016 7.838 2.672 2.809 1.133 C21 7FJ 23 7FJ C22 C22 C 0 1 Y N N -3.796 19.105 7.206 1.980 1.617 1.120 C22 7FJ 24 7FJ H1 H1 H 0 1 N N N -3.745 19.790 3.216 -1.626 1.817 -0.865 H1 7FJ 25 7FJ H2 H2 H 0 1 N N N -2.995 19.799 4.848 -1.625 1.790 0.920 H2 7FJ 26 7FJ H3 H3 H 0 1 N N N -0.992 21.047 3.367 -4.425 2.460 0.039 H3 7FJ 27 7FJ H4 H4 H 0 1 N N N -0.306 23.420 2.932 -6.557 1.232 0.022 H4 7FJ 28 7FJ H5 H5 H 0 1 N N N -1.995 25.253 3.184 -6.557 -1.232 -0.018 H5 7FJ 29 7FJ H6 H6 H 0 1 N N N -4.341 24.658 3.870 -4.425 -2.459 -0.039 H6 7FJ 30 7FJ H7 H7 H 0 1 N N N -5.521 22.559 5.236 -1.627 -1.817 0.864 H7 7FJ 31 7FJ H8 H8 H 0 1 N N N -5.836 22.067 3.537 -1.626 -1.788 -0.922 H8 7FJ 32 7FJ H11 H11 H 0 1 N N N -7.637 20.744 4.129 0.477 -1.911 1.908 H11 7FJ 33 7FJ H12 H12 H 0 1 N N N -9.919 21.227 4.982 1.708 -4.039 1.869 H12 7FJ 34 7FJ H13 H13 H 0 1 N N N -10.693 20.802 8.430 2.758 -5.593 -0.466 H13 7FJ 35 7FJ H14 H14 H 0 1 N N N -8.646 20.169 8.975 3.289 -3.065 -1.982 H14 7FJ 36 7FJ H15 H15 H 0 1 N N N -6.336 19.712 8.124 2.054 -0.939 -1.957 H15 7FJ 37 7FJ H16 H16 H 0 1 N N N -6.068 17.368 5.294 0.478 1.911 -1.908 H16 7FJ 38 7FJ H17 H17 H 0 1 N N N -4.959 15.450 6.418 1.708 4.039 -1.869 H17 7FJ 39 7FJ H18 H18 H 0 1 N N N -2.311 15.972 8.739 2.758 5.593 0.467 H18 7FJ 40 7FJ H19 H19 H 0 1 N N N -2.359 18.182 8.539 3.289 3.065 1.982 H19 7FJ 41 7FJ H20 H20 H 0 1 N N N -3.484 20.115 7.427 2.053 0.939 1.957 H20 7FJ 42 # 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 7FJ C04 C05 DOUB Y N 1 7FJ C04 C03 SING Y N 2 7FJ C05 C06 SING Y N 3 7FJ C03 C02 DOUB Y N 4 7FJ C06 C07 DOUB Y N 5 7FJ C02 C07 SING Y N 6 7FJ C02 C01 SING N N 7 7FJ C07 C08 SING N N 8 7FJ C01 C09 SING N N 9 7FJ C08 C09 SING N N 10 7FJ C09 C10 DOUB N N 11 7FJ C12 C13 DOUB Y N 12 7FJ C12 C11 SING Y N 13 7FJ C10 C11 SING N N 14 7FJ C10 C17 SING N N 15 7FJ C13 C14 SING Y N 16 7FJ C18 C17 DOUB Y N 17 7FJ C18 C19 SING Y N 18 7FJ C11 C16 DOUB Y N 19 7FJ C17 C22 SING Y N 20 7FJ C19 C20 DOUB Y N 21 7FJ C14 O01 SING N N 22 7FJ C14 C15 DOUB Y N 23 7FJ C22 C21 DOUB Y N 24 7FJ C16 C15 SING Y N 25 7FJ C20 C21 SING Y N 26 7FJ C20 O02 SING N N 27 7FJ C01 H1 SING N N 28 7FJ C01 H2 SING N N 29 7FJ C03 H3 SING N N 30 7FJ C04 H4 SING N N 31 7FJ C05 H5 SING N N 32 7FJ C06 H6 SING N N 33 7FJ C08 H7 SING N N 34 7FJ C08 H8 SING N N 35 7FJ C12 H11 SING N N 36 7FJ C13 H12 SING N N 37 7FJ O01 H13 SING N N 38 7FJ C15 H14 SING N N 39 7FJ C16 H15 SING N N 40 7FJ C18 H16 SING N N 41 7FJ C19 H17 SING N N 42 7FJ O02 H18 SING N N 43 7FJ C21 H19 SING N N 44 7FJ C22 H20 SING N N 45 # 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 7FJ SMILES ACDLabs 12.01 "C1/C(Cc2c1cccc2)=C(/c3ccc(cc3)O)c4ccc(cc4)O" 7FJ InChI InChI 1.03 "InChI=1S/C22H18O2/c23-20-9-5-15(6-10-20)22(16-7-11-21(24)12-8-16)19-13-17-3-1-2-4-18(17)14-19/h1-12,23-24H,13-14H2" 7FJ InChIKey InChI 1.03 GYIQBNATKDEJGJ-UHFFFAOYSA-N 7FJ SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1)C(=C2Cc3ccccc3C2)c4ccc(O)cc4" 7FJ SMILES CACTVS 3.385 "Oc1ccc(cc1)C(=C2Cc3ccccc3C2)c4ccc(O)cc4" 7FJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)CC(=C(c3ccc(cc3)O)c4ccc(cc4)O)C2" 7FJ SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)CC(=C(c3ccc(cc3)O)c4ccc(cc4)O)C2" # 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 7FJ "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-[(1,3-dihydro-2H-inden-2-ylidene)methylene]diphenol" 7FJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[1,3-dihydroinden-2-ylidene-(4-hydroxyphenyl)methyl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7FJ "Create component" 2016-10-18 RCSB 7FJ "Initial release" 2017-01-18 RCSB #