data_5C4 # _chem_comp.id 5C4 _chem_comp.name "4,4'-{2-[3-(phenylamino)phenyl]prop-1-ene-1,1-diyl}diphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H23 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-04 _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 393.477 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5C4 _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 5DL4 _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 5C4 O01 O1 O 0 1 N N N 16.308 -0.501 -0.001 7.192 2.357 0.493 O01 5C4 1 5C4 C02 C1 C 0 1 Y N N 16.934 -0.955 1.175 5.939 1.853 0.342 C02 5C4 2 5C4 C03 C2 C 0 1 Y N N 18.279 -1.283 1.156 5.303 1.243 1.415 C03 5C4 3 5C4 C04 C3 C 0 1 Y N N 18.895 -1.729 2.314 4.032 0.731 1.264 C04 5C4 4 5C4 C05 C4 C 0 1 Y N N 18.174 -1.856 3.492 3.384 0.827 0.032 C05 5C4 5 5C4 C06 C5 C 0 1 N N N 18.897 -2.342 4.735 2.020 0.280 -0.134 C06 5C4 6 5C4 C07 C6 C 0 1 Y N N 20.328 -1.898 4.916 1.788 -1.177 -0.015 C07 5C4 7 5C4 C08 C7 C 0 1 Y N N 21.343 -2.829 5.061 0.999 -1.677 1.023 C08 5C4 8 5C4 C09 C8 C 0 1 Y N N 22.651 -2.400 5.222 0.785 -3.034 1.130 C09 5C4 9 5C4 C10 C9 C 0 1 Y N N 22.939 -1.044 5.233 1.352 -3.904 0.208 C10 5C4 10 5C4 O11 O2 O 0 1 N N N 24.265 -0.610 5.396 1.139 -5.241 0.317 O11 5C4 11 5C4 C12 C10 C 0 1 Y N N 21.924 -0.116 5.085 2.137 -3.410 -0.826 C12 5C4 12 5C4 C13 C11 C 0 1 Y N N 20.619 -0.543 4.924 2.352 -2.053 -0.943 C13 5C4 13 5C4 C14 C12 C 0 1 N N N 18.309 -3.148 5.655 0.982 1.113 -0.394 C14 5C4 14 5C4 C15 C13 C 0 1 Y N N 18.932 -3.318 7.028 -0.374 0.568 -0.558 C15 5C4 15 5C4 C16 C14 C 0 1 Y N N 19.288 -2.206 7.775 -0.664 -0.285 -1.630 C16 5C4 16 5C4 C17 C15 C 0 1 Y N N 19.857 -2.363 9.031 -1.937 -0.793 -1.780 C17 5C4 17 5C4 C18 C16 C 0 1 Y N N 20.069 -3.632 9.544 -2.931 -0.463 -0.877 C18 5C4 18 5C4 C19 C17 C 0 1 Y N N 19.718 -4.747 8.801 -2.655 0.383 0.191 C19 5C4 19 5C4 N20 N1 N 0 1 N N N 19.931 -6.054 9.323 -3.663 0.712 1.101 N20 5C4 20 5C4 C21 C18 C 0 1 Y N N 21.132 -6.414 10.000 -4.989 0.807 0.670 C21 5C4 21 5C4 C22 C19 C 0 1 Y N N 21.115 -7.455 10.919 -6.029 0.612 1.570 C22 5C4 22 5C4 C23 C20 C 0 1 Y N N 22.278 -7.817 11.581 -7.338 0.707 1.140 C23 5C4 23 5C4 C24 C21 C 0 1 Y N N 23.462 -7.143 11.325 -7.614 0.996 -0.184 C24 5C4 24 5C4 C25 C22 C 0 1 Y N N 23.482 -6.105 10.406 -6.581 1.191 -1.082 C25 5C4 25 5C4 C26 C23 C 0 1 Y N N 22.319 -5.743 9.743 -5.269 1.102 -0.658 C26 5C4 26 5C4 C27 C24 C 0 1 Y N N 19.147 -4.589 7.543 -1.378 0.896 0.357 C27 5C4 27 5C4 C28 C25 C 0 1 N N N 17.144 -4.033 5.270 1.219 2.596 -0.515 C28 5C4 28 5C4 C29 C26 C 0 1 Y N N 16.829 -1.521 3.510 4.027 1.442 -1.044 C29 5C4 29 5C4 C30 C27 C 0 1 Y N N 16.210 -1.076 2.350 5.296 1.956 -0.885 C30 5C4 30 5C4 H1 H1 H 0 1 N N N 15.393 -0.320 0.177 7.213 3.279 0.782 H1 5C4 31 5C4 H2 H2 H 0 1 N N N 18.846 -1.191 0.241 5.805 1.168 2.368 H2 5C4 32 5C4 H3 H3 H 0 1 N N N 19.945 -1.980 2.299 3.539 0.256 2.099 H3 5C4 33 5C4 H5 H5 H 0 1 N N N 21.116 -3.885 5.049 0.558 -1.002 1.741 H5 5C4 34 5C4 H6 H6 H 0 1 N N N 23.446 -3.122 5.339 0.175 -3.422 1.933 H6 5C4 35 5C4 H7 H7 H 0 1 N N N 24.837 -1.364 5.484 0.359 -5.555 -0.162 H7 5C4 36 5C4 H8 H8 H 0 1 N N N 22.150 0.940 5.095 2.576 -4.089 -1.542 H8 5C4 37 5C4 H9 H9 H 0 1 N N N 19.826 0.180 4.804 2.959 -1.669 -1.749 H9 5C4 38 5C4 H11 H11 H 0 1 N N N 19.122 -1.215 7.379 0.109 -0.544 -2.338 H11 5C4 39 5C4 H12 H12 H 0 1 N N N 20.135 -1.494 9.609 -2.159 -1.451 -2.608 H12 5C4 40 5C4 H13 H13 H 0 1 N N N 20.508 -3.752 10.523 -3.926 -0.865 -1.001 H13 5C4 41 5C4 H14 H14 H 0 1 N N N 19.214 -6.742 9.211 -3.443 0.874 2.032 H14 5C4 42 5C4 H15 H15 H 0 1 N N N 20.194 -7.983 11.118 -5.814 0.386 2.604 H15 5C4 43 5C4 H16 H16 H 0 1 N N N 22.262 -8.625 12.297 -8.147 0.555 1.839 H16 5C4 44 5C4 H17 H17 H 0 1 N N N 24.368 -7.426 11.841 -8.639 1.069 -0.517 H17 5C4 45 5C4 H18 H18 H 0 1 N N N 24.403 -5.578 10.206 -6.800 1.416 -2.115 H18 5C4 46 5C4 H19 H19 H 0 1 N N N 22.337 -4.937 9.025 -4.463 1.259 -1.359 H19 5C4 47 5C4 H20 H20 H 0 1 N N N 18.870 -5.458 6.965 -1.160 1.550 1.189 H20 5C4 48 5C4 H21 H21 H 0 1 N N N 16.811 -4.605 6.149 1.441 2.845 -1.553 H21 5C4 49 5C4 H22 H22 H 0 1 N N N 16.315 -3.409 4.903 0.325 3.134 -0.197 H22 5C4 50 5C4 H23 H23 H 0 1 N N N 17.458 -4.728 4.478 2.060 2.883 0.116 H23 5C4 51 5C4 H24 H24 H 0 1 N N N 16.263 -1.606 4.426 3.529 1.518 -2.000 H24 5C4 52 5C4 H25 H25 H 0 1 N N N 15.160 -0.823 2.363 5.792 2.436 -1.716 H25 5C4 53 # 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 5C4 O01 C02 SING N N 1 5C4 C03 C02 DOUB Y N 2 5C4 C03 C04 SING Y N 3 5C4 C02 C30 SING Y N 4 5C4 C04 C05 DOUB Y N 5 5C4 C30 C29 DOUB Y N 6 5C4 C05 C29 SING Y N 7 5C4 C05 C06 SING N N 8 5C4 C06 C07 SING N N 9 5C4 C06 C14 DOUB N N 10 5C4 C07 C13 DOUB Y N 11 5C4 C07 C08 SING Y N 12 5C4 C13 C12 SING Y N 13 5C4 C08 C09 DOUB Y N 14 5C4 C12 C10 DOUB Y N 15 5C4 C09 C10 SING Y N 16 5C4 C10 O11 SING N N 17 5C4 C28 C14 SING N N 18 5C4 C14 C15 SING N N 19 5C4 C15 C27 DOUB Y N 20 5C4 C15 C16 SING Y N 21 5C4 C27 C19 SING Y N 22 5C4 C16 C17 DOUB Y N 23 5C4 C19 N20 SING N N 24 5C4 C19 C18 DOUB Y N 25 5C4 C17 C18 SING Y N 26 5C4 N20 C21 SING N N 27 5C4 C26 C21 DOUB Y N 28 5C4 C26 C25 SING Y N 29 5C4 C21 C22 SING Y N 30 5C4 C25 C24 DOUB Y N 31 5C4 C22 C23 DOUB Y N 32 5C4 C24 C23 SING Y N 33 5C4 O01 H1 SING N N 34 5C4 C03 H2 SING N N 35 5C4 C04 H3 SING N N 36 5C4 C08 H5 SING N N 37 5C4 C09 H6 SING N N 38 5C4 O11 H7 SING N N 39 5C4 C12 H8 SING N N 40 5C4 C13 H9 SING N N 41 5C4 C16 H11 SING N N 42 5C4 C17 H12 SING N N 43 5C4 C18 H13 SING N N 44 5C4 N20 H14 SING N N 45 5C4 C22 H15 SING N N 46 5C4 C23 H16 SING N N 47 5C4 C24 H17 SING N N 48 5C4 C25 H18 SING N N 49 5C4 C26 H19 SING N N 50 5C4 C27 H20 SING N N 51 5C4 C28 H21 SING N N 52 5C4 C28 H22 SING N N 53 5C4 C28 H23 SING N N 54 5C4 C29 H24 SING N N 55 5C4 C30 H25 SING N N 56 # 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 5C4 SMILES ACDLabs 12.01 "Oc1ccc(cc1)/C(c2ccc(cc2)O)=C(/c3cc(ccc3)Nc4ccccc4)C" 5C4 InChI InChI 1.03 "InChI=1S/C27H23NO2/c1-19(22-6-5-9-24(18-22)28-23-7-3-2-4-8-23)27(20-10-14-25(29)15-11-20)21-12-16-26(30)17-13-21/h2-18,28-30H,1H3" 5C4 InChIKey InChI 1.03 AXELJSDCRZDVCM-UHFFFAOYSA-N 5C4 SMILES_CANONICAL CACTVS 3.385 "CC(c1cccc(Nc2ccccc2)c1)=C(c3ccc(O)cc3)c4ccc(O)cc4" 5C4 SMILES CACTVS 3.385 "CC(c1cccc(Nc2ccccc2)c1)=C(c3ccc(O)cc3)c4ccc(O)cc4" 5C4 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4ccccc4" 5C4 SMILES "OpenEye OEToolkits" 1.9.2 "CC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4ccccc4" # 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 5C4 "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-{2-[3-(phenylamino)phenyl]prop-1-ene-1,1-diyl}diphenol" 5C4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[1-(4-hydroxyphenyl)-2-(3-phenylazanylphenyl)prop-1-enyl]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 5C4 "Create component" 2015-09-04 RCSB 5C4 "Modify value order" 2015-09-08 RCSB 5C4 "Initial release" 2016-05-04 RCSB #