data_5DH # _chem_comp.id 5DH _chem_comp.name "3,3-bis(4-hydroxyphenyl)-2-phenylprop-2-enenitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H15 N 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 313.349 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5DH _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 5DMC _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 5DH N01 N1 N 0 1 N N N -16.309 -28.031 -5.282 -1.468 -3.534 0.025 N01 5DH 1 5DH C02 C1 C 0 1 N N N -17.205 -27.385 -5.550 -0.772 -2.637 -0.005 C02 5DH 2 5DH C03 C2 C 0 1 N N N -18.374 -26.540 -5.900 0.106 -1.506 -0.043 C03 5DH 3 5DH C04 C3 C 0 1 N N N -18.969 -25.699 -4.988 -0.414 -0.223 0.022 C04 5DH 4 5DH C05 C4 C 0 1 Y N N -18.241 -25.258 -3.746 0.493 0.937 0.104 C05 5DH 5 5DH C06 C5 C 0 1 Y N N -18.948 -25.182 -2.555 0.576 1.839 -0.961 C06 5DH 6 5DH C07 C6 C 0 1 Y N N -18.317 -24.774 -1.390 1.424 2.921 -0.881 C07 5DH 7 5DH C08 C7 C 0 1 Y N N -16.972 -24.437 -1.407 2.197 3.117 0.257 C08 5DH 8 5DH O09 O1 O 0 1 N N N -16.348 -24.033 -0.246 3.033 4.185 0.332 O09 5DH 9 5DH C10 C8 C 0 1 Y N N -16.257 -24.507 -2.595 2.118 2.224 1.319 C10 5DH 10 5DH C11 C9 C 0 1 Y N N -16.892 -24.908 -3.762 1.269 1.142 1.249 C11 5DH 11 5DH C12 C10 C 0 1 Y N N -20.373 -25.208 -5.182 -1.875 -0.018 0.011 C12 5DH 12 5DH C13 C11 C 0 1 Y N N -21.428 -26.109 -5.244 -2.658 -0.489 1.069 C13 5DH 13 5DH C14 C12 C 0 1 Y N N -22.727 -25.653 -5.426 -4.021 -0.294 1.054 C14 5DH 14 5DH C15 C13 C 0 1 Y N N -22.976 -24.294 -5.544 -4.619 0.369 -0.011 C15 5DH 15 5DH O16 O2 O 0 1 N N N -24.265 -23.843 -5.723 -5.964 0.553 -0.024 O16 5DH 16 5DH C17 C14 C 0 1 Y N N -21.921 -23.392 -5.481 -3.845 0.838 -1.065 C17 5DH 17 5DH C18 C15 C 0 1 Y N N -20.623 -23.848 -5.301 -2.480 0.654 -1.056 C18 5DH 18 5DH C19 C16 C 0 1 Y N N -18.901 -26.790 -7.289 1.568 -1.707 -0.147 C19 5DH 19 5DH C20 C17 C 0 1 Y N N -19.395 -25.772 -8.097 2.268 -2.309 0.899 C20 5DH 20 5DH C21 C18 C 0 1 Y N N -19.889 -26.060 -9.366 3.631 -2.495 0.796 C21 5DH 21 5DH C22 C19 C 0 1 Y N N -19.873 -27.366 -9.836 4.304 -2.085 -0.342 C22 5DH 22 5DH C23 C20 C 0 1 Y N N -19.366 -28.376 -9.032 3.615 -1.487 -1.382 C23 5DH 23 5DH C24 C21 C 0 1 Y N N -18.882 -28.085 -7.764 2.251 -1.301 -1.294 C24 5DH 24 5DH H3 H3 H 0 1 N N N -19.996 -25.442 -2.535 -0.024 1.687 -1.847 H3 5DH 25 5DH H4 H4 H 0 1 N N N -18.874 -24.718 -0.467 1.489 3.618 -1.703 H4 5DH 26 5DH H5 H5 H 0 1 N N N -16.973 -24.040 0.469 2.626 4.976 0.711 H5 5DH 27 5DH H6 H6 H 0 1 N N N -15.208 -24.250 -2.611 2.721 2.380 2.201 H6 5DH 28 5DH H7 H7 H 0 1 N N N -16.338 -24.949 -4.688 1.205 0.450 2.076 H7 5DH 29 5DH H8 H8 H 0 1 N N N -21.238 -27.168 -5.150 -2.194 -1.004 1.897 H8 5DH 30 5DH H9 H9 H 0 1 N N N -23.544 -26.357 -5.476 -4.626 -0.658 1.872 H9 5DH 31 5DH H10 H10 H 0 1 N N N -24.860 -24.583 -5.743 -6.455 -0.165 -0.446 H10 5DH 32 5DH H11 H11 H 0 1 N N N -22.112 -22.333 -5.572 -4.314 1.353 -1.891 H11 5DH 33 5DH H12 H12 H 0 1 N N N -19.806 -23.143 -5.253 -1.879 1.019 -1.876 H12 5DH 34 5DH H13 H13 H 0 1 N N N -19.395 -24.753 -7.738 1.744 -2.629 1.788 H13 5DH 35 5DH H14 H14 H 0 1 N N N -20.284 -25.268 -9.985 4.175 -2.960 1.605 H14 5DH 36 5DH H15 H15 H 0 1 N N N -20.253 -27.594 -10.821 5.371 -2.232 -0.417 H15 5DH 37 5DH H16 H16 H 0 1 N N N -19.348 -29.393 -9.394 4.147 -1.169 -2.267 H16 5DH 38 5DH H17 H17 H 0 1 N N N -18.488 -28.878 -7.145 1.715 -0.834 -2.107 H17 5DH 39 # 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 5DH C22 C21 DOUB Y N 1 5DH C22 C23 SING Y N 2 5DH C21 C20 SING Y N 3 5DH C23 C24 DOUB Y N 4 5DH C20 C19 DOUB Y N 5 5DH C24 C19 SING Y N 6 5DH C19 C03 SING N N 7 5DH C03 C02 SING N N 8 5DH C03 C04 DOUB N N 9 5DH O16 C15 SING N N 10 5DH C02 N01 TRIP N N 11 5DH C15 C17 DOUB Y N 12 5DH C15 C14 SING Y N 13 5DH C17 C18 SING Y N 14 5DH C14 C13 DOUB Y N 15 5DH C18 C12 DOUB Y N 16 5DH C13 C12 SING Y N 17 5DH C12 C04 SING N N 18 5DH C04 C05 SING N N 19 5DH C11 C05 DOUB Y N 20 5DH C11 C10 SING Y N 21 5DH C05 C06 SING Y N 22 5DH C10 C08 DOUB Y N 23 5DH C06 C07 DOUB Y N 24 5DH C08 C07 SING Y N 25 5DH C08 O09 SING N N 26 5DH C06 H3 SING N N 27 5DH C07 H4 SING N N 28 5DH O09 H5 SING N N 29 5DH C10 H6 SING N N 30 5DH C11 H7 SING N N 31 5DH C13 H8 SING N N 32 5DH C14 H9 SING N N 33 5DH O16 H10 SING N N 34 5DH C17 H11 SING N N 35 5DH C18 H12 SING N N 36 5DH C20 H13 SING N N 37 5DH C21 H14 SING N N 38 5DH C22 H15 SING N N 39 5DH C23 H16 SING N N 40 5DH C24 H17 SING N N 41 # 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 5DH SMILES ACDLabs 12.01 "N#C\C(=C(/c1ccc(O)cc1)c2ccc(cc2)O)c3ccccc3" 5DH InChI InChI 1.03 "InChI=1S/C21H15NO2/c22-14-20(15-4-2-1-3-5-15)21(16-6-10-18(23)11-7-16)17-8-12-19(24)13-9-17/h1-13,23-24H" 5DH InChIKey InChI 1.03 PMKMHLVHNOXPOY-UHFFFAOYSA-N 5DH SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1)C(c2ccc(O)cc2)=C(C#N)c3ccccc3" 5DH SMILES CACTVS 3.385 "Oc1ccc(cc1)C(c2ccc(O)cc2)=C(C#N)c3ccccc3" 5DH SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C(=C(c2ccc(cc2)O)c3ccc(cc3)O)C#N" 5DH SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C(=C(c2ccc(cc2)O)c3ccc(cc3)O)C#N" # 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 5DH "SYSTEMATIC NAME" ACDLabs 12.01 "3,3-bis(4-hydroxyphenyl)-2-phenylprop-2-enenitrile" 5DH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3,3-bis(4-hydroxyphenyl)-2-phenyl-prop-2-enenitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5DH "Create component" 2015-09-09 RCSB 5DH "Initial release" 2016-05-04 RCSB #