data_5DJ # _chem_comp.id 5DJ _chem_comp.name "4,4'-(2-phenylethene-1,1-diyl)diphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H16 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-09 _chem_comp.pdbx_modified_date 2016-04-29 _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 288.340 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5DJ _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 5DLR _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 5DJ C01 C1 C 0 1 Y N N -5.586 17.897 5.991 -1.170 0.992 1.164 C01 5DJ 1 5DJ C06 C2 C 0 1 Y N N -4.915 16.823 6.556 -1.942 2.134 1.146 C06 5DJ 2 5DJ C05 C3 C 0 1 Y N N -3.788 17.040 7.335 -1.910 2.978 0.044 C05 5DJ 3 5DJ O01 O1 O 0 1 N N N -3.122 15.974 7.896 -2.672 4.103 0.030 O01 5DJ 4 5DJ C04 C4 C 0 1 Y N N -3.333 18.329 7.551 -1.102 2.676 -1.044 C04 5DJ 5 5DJ C03 C5 C 0 1 Y N N -4.006 19.405 6.991 -0.327 1.536 -1.033 C03 5DJ 6 5DJ C02 C6 C 0 1 Y N N -5.130 19.189 6.205 -0.356 0.685 0.072 C02 5DJ 7 5DJ C14 C7 C 0 1 N N N -5.858 20.341 5.598 0.474 -0.540 0.088 C14 5DJ 8 5DJ C07 C8 C 0 1 Y N N -7.255 20.593 6.063 1.949 -0.433 0.057 C07 5DJ 9 5DJ C08 C9 C 0 1 Y N N -7.605 20.277 7.369 2.663 -0.920 -1.039 C08 5DJ 10 5DJ C09 C10 C 0 1 Y N N -8.899 20.500 7.814 4.037 -0.820 -1.064 C09 5DJ 11 5DJ C10 C11 C 0 1 Y N N -9.840 21.040 6.954 4.712 -0.235 -0.001 C10 5DJ 12 5DJ O02 O2 O 0 1 N N N -11.123 21.259 7.402 6.067 -0.138 -0.029 O02 5DJ 13 5DJ C11 C12 C 0 1 Y N N -9.490 21.359 5.647 4.006 0.250 1.092 C11 5DJ 14 5DJ C12 C13 C 0 1 Y N N -8.198 21.132 5.198 2.631 0.159 1.122 C12 5DJ 15 5DJ C13 C14 C 0 1 N N N -5.306 21.194 4.668 -0.117 -1.759 0.131 C13 5DJ 16 5DJ C15 C15 C 0 1 Y N N -3.979 21.037 3.988 -1.578 -1.873 0.003 C15 5DJ 17 5DJ C16 C16 C 0 1 Y N N -3.436 19.793 3.690 -2.287 -0.967 -0.793 C16 5DJ 18 5DJ C17 C17 C 0 1 Y N N -2.203 19.691 3.057 -3.656 -1.081 -0.908 C17 5DJ 19 5DJ C18 C18 C 0 1 Y N N -1.509 20.837 2.701 -4.329 -2.088 -0.238 C18 5DJ 20 5DJ C19 C19 C 0 1 Y N N -2.051 22.082 2.986 -3.635 -2.988 0.551 C19 5DJ 21 5DJ C20 C20 C 0 1 Y N N -3.281 22.182 3.622 -2.265 -2.892 0.672 C20 5DJ 22 5DJ H1 H1 H 0 1 N N N -6.463 17.727 5.385 -1.192 0.338 2.023 H1 5DJ 23 5DJ H2 H2 H 0 1 N N N -5.270 15.817 6.389 -2.573 2.373 1.990 H2 5DJ 24 5DJ H3 H3 H 0 1 N N N -2.379 16.292 8.395 -2.229 4.883 0.392 H3 5DJ 25 5DJ H4 H4 H 0 1 N N N -2.454 18.497 8.156 -1.080 3.335 -1.900 H4 5DJ 26 5DJ H5 H5 H 0 1 N N N -3.655 20.411 7.166 0.301 1.301 -1.880 H5 5DJ 27 5DJ H6 H6 H 0 1 N N N -6.869 19.857 8.039 2.139 -1.376 -1.867 H6 5DJ 28 5DJ H7 H7 H 0 1 N N N -9.172 20.253 8.829 4.590 -1.196 -1.912 H7 5DJ 29 5DJ H8 H8 H 0 1 N N N -11.192 20.988 8.310 6.394 0.679 -0.430 H8 5DJ 30 5DJ H9 H9 H 0 1 N N N -10.226 21.784 4.980 4.534 0.704 1.917 H9 5DJ 31 5DJ H10 H10 H 0 1 N N N -7.927 21.373 4.181 2.082 0.537 1.971 H10 5DJ 32 5DJ H11 H11 H 0 1 N N N -5.888 22.064 4.402 0.484 -2.647 0.259 H11 5DJ 33 5DJ H12 H12 H 0 1 N N N -3.978 18.896 3.953 -1.763 -0.180 -1.315 H12 5DJ 34 5DJ H13 H13 H 0 1 N N N -1.785 18.718 2.842 -4.205 -0.382 -1.522 H13 5DJ 35 5DJ H14 H14 H 0 1 N N N -0.553 20.761 2.205 -5.402 -2.169 -0.329 H14 5DJ 36 5DJ H15 H15 H 0 1 N N N -1.513 22.978 2.712 -4.168 -3.771 1.071 H15 5DJ 37 5DJ H16 H16 H 0 1 N N N -3.698 23.155 3.834 -1.725 -3.595 1.288 H16 5DJ 38 # 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 5DJ C18 C19 DOUB Y N 1 5DJ C18 C17 SING Y N 2 5DJ C19 C20 SING Y N 3 5DJ C17 C16 DOUB Y N 4 5DJ C20 C15 DOUB Y N 5 5DJ C16 C15 SING Y N 6 5DJ C15 C13 SING N N 7 5DJ C13 C14 DOUB N N 8 5DJ C12 C11 DOUB Y N 9 5DJ C12 C07 SING Y N 10 5DJ C14 C07 SING N N 11 5DJ C14 C02 SING N N 12 5DJ C11 C10 SING Y N 13 5DJ C01 C02 DOUB Y N 14 5DJ C01 C06 SING Y N 15 5DJ C07 C08 DOUB Y N 16 5DJ C02 C03 SING Y N 17 5DJ C06 C05 DOUB Y N 18 5DJ C10 O02 SING N N 19 5DJ C10 C09 DOUB Y N 20 5DJ C03 C04 DOUB Y N 21 5DJ C05 C04 SING Y N 22 5DJ C05 O01 SING N N 23 5DJ C08 C09 SING Y N 24 5DJ C01 H1 SING N N 25 5DJ C06 H2 SING N N 26 5DJ O01 H3 SING N N 27 5DJ C04 H4 SING N N 28 5DJ C03 H5 SING N N 29 5DJ C08 H6 SING N N 30 5DJ C09 H7 SING N N 31 5DJ O02 H8 SING N N 32 5DJ C11 H9 SING N N 33 5DJ C12 H10 SING N N 34 5DJ C13 H11 SING N N 35 5DJ C16 H12 SING N N 36 5DJ C17 H13 SING N N 37 5DJ C18 H14 SING N N 38 5DJ C19 H15 SING N N 39 5DJ C20 H16 SING N N 40 # 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 5DJ SMILES ACDLabs 12.01 "c1c(ccc(c1)O)C(c2ccc(O)cc2)=[C@H]c3ccccc3" 5DJ InChI InChI 1.03 "InChI=1S/C20H16O2/c21-18-10-6-16(7-11-18)20(14-15-4-2-1-3-5-15)17-8-12-19(22)13-9-17/h1-14,21-22H" 5DJ InChIKey InChI 1.03 CKNFKDYCAQZYBQ-UHFFFAOYSA-N 5DJ SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1)C(=Cc2ccccc2)c3ccc(O)cc3" 5DJ SMILES CACTVS 3.385 "Oc1ccc(cc1)C(=Cc2ccccc2)c3ccc(O)cc3" 5DJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C=C(c2ccc(cc2)O)c3ccc(cc3)O" 5DJ SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C=C(c2ccc(cc2)O)c3ccc(cc3)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 5DJ "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-(2-phenylethene-1,1-diyl)diphenol" 5DJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[1-(4-hydroxyphenyl)-2-phenyl-ethenyl]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 5DJ "Create component" 2015-09-09 RCSB 5DJ "Initial release" 2016-05-04 RCSB #