data_5C9 # _chem_comp.id 5C9 _chem_comp.name "4,4'-(2-{3-[(3-methylphenyl)amino]phenyl}but-1-ene-1,1-diyl)diphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H27 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 421.530 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5C9 _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 5DKB _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 5C9 C01 C1 C 0 1 N N N -16.096 -27.828 -5.817 -1.741 1.804 -3.095 C01 5C9 1 5C9 C02 C2 C 0 1 N N N -17.459 -27.892 -5.222 -0.994 1.904 -1.763 C02 5C9 2 5C9 C03 C3 C 0 1 N N N -18.414 -26.807 -5.611 -0.830 0.526 -1.175 C03 5C9 3 5C9 C04 C4 C 0 1 N N N -18.998 -25.959 -4.673 -1.735 0.058 -0.280 C04 5C9 4 5C9 C05 C5 C 0 1 Y N N -20.352 -25.380 -4.936 -2.924 0.869 0.061 C05 5C9 5 5C9 C06 C6 C 0 1 Y N N -20.504 -24.008 -5.079 -4.195 0.449 -0.338 C06 5C9 6 5C9 C07 C7 C 0 1 Y N N -21.761 -23.467 -5.322 -5.301 1.207 -0.017 C07 5C9 7 5C9 C08 C8 C 0 1 Y N N -22.866 -24.303 -5.426 -5.153 2.386 0.701 C08 5C9 8 5C9 O09 O1 O 0 1 N N N -24.109 -23.770 -5.671 -6.245 3.130 1.015 O09 5C9 9 5C9 C10 C9 C 0 1 Y N N -22.718 -25.676 -5.285 -3.891 2.807 1.100 C10 5C9 10 5C9 C11 C10 C 0 1 Y N N -21.464 -26.213 -5.037 -2.780 2.052 0.788 C11 5C9 11 5C9 C12 C11 C 0 1 Y N N -18.277 -25.479 -3.436 -1.532 -1.262 0.355 C12 5C9 12 5C9 C13 C12 C 0 1 Y N N -16.921 -25.164 -3.469 -0.472 -1.457 1.242 C13 5C9 13 5C9 C14 C13 C 0 1 Y N N -16.268 -24.724 -2.325 -0.287 -2.689 1.832 C14 5C9 14 5C9 C15 C14 C 0 1 Y N N -16.973 -24.579 -1.138 -1.153 -3.736 1.545 C15 5C9 15 5C9 O16 O2 O 0 1 N N N -16.324 -24.137 -0.005 -0.967 -4.949 2.128 O16 5C9 16 5C9 C17 C15 C 0 1 Y N N -18.328 -24.881 -1.097 -2.210 -3.546 0.663 C17 5C9 17 5C9 C18 C16 C 0 1 Y N N -18.977 -25.328 -2.244 -2.404 -2.315 0.073 C18 5C9 18 5C9 C19 C17 C 0 1 Y N N -19.017 -27.006 -6.976 0.312 -0.311 -1.572 C19 5C9 19 5C9 C20 C18 C 0 1 Y N N -19.161 -25.967 -7.893 0.101 -1.488 -2.299 C20 5C9 20 5C9 C21 C19 C 0 1 Y N N -19.723 -26.225 -9.143 1.175 -2.271 -2.670 C21 5C9 21 5C9 C22 C20 C 0 1 Y N N -20.130 -27.514 -9.483 2.461 -1.898 -2.326 C22 5C9 22 5C9 C23 C21 C 0 1 Y N N -19.977 -28.549 -8.567 2.683 -0.730 -1.603 C23 5C9 23 5C9 N24 N1 N 0 1 N N N -20.370 -29.899 -8.857 3.985 -0.359 -1.258 N24 5C9 24 5C9 C25 C22 C 0 1 Y N N -20.977 -30.312 -10.094 4.217 0.371 -0.090 C25 5C9 25 5C9 C26 C23 C 0 1 Y N N -22.338 -30.166 -10.302 3.378 0.215 1.007 C26 5C9 26 5C9 C27 C24 C 0 1 Y N N -22.901 -30.585 -11.501 3.610 0.937 2.160 C27 5C9 27 5C9 C28 C25 C 0 1 Y N N -22.116 -31.146 -12.491 4.677 1.815 2.225 C28 5C9 28 5C9 C29 C26 C 0 1 Y N N -20.754 -31.295 -12.281 5.515 1.972 1.136 C29 5C9 29 5C9 C30 C27 C 0 1 N N N -19.905 -31.899 -13.347 6.676 2.930 1.212 C30 5C9 30 5C9 C31 C28 C 0 1 Y N N -20.186 -30.882 -11.083 5.292 1.249 -0.019 C31 5C9 31 5C9 C32 C29 C 0 1 Y N N -19.417 -28.288 -7.321 1.613 0.068 -1.230 C32 5C9 32 5C9 H1 H1 H 0 1 N N N -15.497 -28.676 -5.454 -1.938 2.806 -3.477 H1 5C9 33 5C9 H2 H2 H 0 1 N N N -16.172 -27.876 -6.913 -1.132 1.255 -3.813 H2 5C9 34 5C9 H3 H3 H 0 1 N N N -15.612 -26.885 -5.524 -2.685 1.281 -2.944 H3 5C9 35 5C9 H4 H4 H 0 1 N N N -17.907 -28.852 -5.518 -0.013 2.348 -1.929 H4 5C9 36 5C9 H5 H5 H 0 1 N N N -17.347 -27.861 -4.128 -1.563 2.528 -1.074 H5 5C9 37 5C9 H8 H8 H 0 1 N N N -19.644 -23.359 -5.001 -4.311 -0.468 -0.897 H8 5C9 38 5C9 H9 H9 H 0 1 N N N -21.879 -22.399 -5.430 -6.284 0.883 -0.326 H9 5C9 39 5C9 H10 H10 H 0 1 N N N -24.751 -24.469 -5.713 -6.650 2.896 1.862 H10 5C9 40 5C9 H11 H11 H 0 1 N N N -23.578 -26.324 -5.368 -3.779 3.724 1.658 H11 5C9 41 5C9 H12 H12 H 0 1 N N N -21.349 -27.281 -4.922 -1.799 2.379 1.098 H12 5C9 42 5C9 H13 H13 H 0 1 N N N -16.372 -25.263 -4.394 0.203 -0.644 1.465 H13 5C9 43 5C9 H14 H14 H 0 1 N N N -15.213 -24.495 -2.359 0.533 -2.841 2.518 H14 5C9 44 5C9 H15 H15 H 0 1 N N N -16.940 -24.092 0.716 -1.431 -5.056 2.970 H15 5C9 45 5C9 H16 H16 H 0 1 N N N -18.878 -24.769 -0.174 -2.881 -4.362 0.442 H16 5C9 46 5C9 H17 H17 H 0 1 N N N -20.031 -25.559 -2.208 -3.228 -2.167 -0.609 H17 5C9 47 5C9 H18 H18 H 0 1 N N N -18.839 -24.968 -7.637 -0.901 -1.784 -2.570 H18 5C9 48 5C9 H19 H19 H 0 1 N N N -19.844 -25.420 -9.853 1.010 -3.179 -3.231 H19 5C9 49 5C9 H20 H20 H 0 1 N N N -20.562 -27.708 -10.454 3.297 -2.515 -2.619 H20 5C9 50 5C9 H21 H21 H 0 1 N N N -20.212 -30.595 -8.156 4.728 -0.607 -1.831 H21 5C9 51 5C9 H22 H22 H 0 1 N N N -22.960 -29.728 -9.535 2.544 -0.470 0.956 H22 5C9 52 5C9 H23 H23 H 0 1 N N N -23.963 -30.471 -11.661 2.958 0.817 3.013 H23 5C9 53 5C9 H24 H24 H 0 1 N N N -22.561 -31.466 -13.422 4.854 2.382 3.127 H24 5C9 54 5C9 H25 H25 H 0 1 N N N -19.531 -31.106 -14.012 7.556 2.405 1.583 H25 5C9 55 5C9 H26 H26 H 0 1 N N N -19.054 -32.422 -12.886 6.883 3.330 0.219 H26 5C9 56 5C9 H27 H27 H 0 1 N N N -20.503 -32.615 -13.930 6.429 3.748 1.889 H27 5C9 57 5C9 H28 H28 H 0 1 N N N -19.125 -31.004 -10.920 5.946 1.372 -0.869 H28 5C9 58 5C9 H29 H29 H 0 1 N N N -19.292 -29.094 -6.613 1.784 0.975 -0.669 H29 5C9 59 # 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 5C9 C30 C29 SING N N 1 5C9 C28 C29 DOUB Y N 2 5C9 C28 C27 SING Y N 3 5C9 C29 C31 SING Y N 4 5C9 C27 C26 DOUB Y N 5 5C9 C31 C25 DOUB Y N 6 5C9 C26 C25 SING Y N 7 5C9 C25 N24 SING N N 8 5C9 C22 C21 DOUB Y N 9 5C9 C22 C23 SING Y N 10 5C9 C21 C20 SING Y N 11 5C9 N24 C23 SING N N 12 5C9 C23 C32 DOUB Y N 13 5C9 C20 C19 DOUB Y N 14 5C9 C32 C19 SING Y N 15 5C9 C19 C03 SING N N 16 5C9 C01 C02 SING N N 17 5C9 O09 C08 SING N N 18 5C9 C03 C02 SING N N 19 5C9 C03 C04 DOUB N N 20 5C9 C08 C07 DOUB Y N 21 5C9 C08 C10 SING Y N 22 5C9 C07 C06 SING Y N 23 5C9 C10 C11 DOUB Y N 24 5C9 C06 C05 DOUB Y N 25 5C9 C11 C05 SING Y N 26 5C9 C05 C04 SING N N 27 5C9 C04 C12 SING N N 28 5C9 C13 C12 DOUB Y N 29 5C9 C13 C14 SING Y N 30 5C9 C12 C18 SING Y N 31 5C9 C14 C15 DOUB Y N 32 5C9 C18 C17 DOUB Y N 33 5C9 C15 C17 SING Y N 34 5C9 C15 O16 SING N N 35 5C9 C01 H1 SING N N 36 5C9 C01 H2 SING N N 37 5C9 C01 H3 SING N N 38 5C9 C02 H4 SING N N 39 5C9 C02 H5 SING N N 40 5C9 C06 H8 SING N N 41 5C9 C07 H9 SING N N 42 5C9 O09 H10 SING N N 43 5C9 C10 H11 SING N N 44 5C9 C11 H12 SING N N 45 5C9 C13 H13 SING N N 46 5C9 C14 H14 SING N N 47 5C9 O16 H15 SING N N 48 5C9 C17 H16 SING N N 49 5C9 C18 H17 SING N N 50 5C9 C20 H18 SING N N 51 5C9 C21 H19 SING N N 52 5C9 C22 H20 SING N N 53 5C9 N24 H21 SING N N 54 5C9 C26 H22 SING N N 55 5C9 C27 H23 SING N N 56 5C9 C28 H24 SING N N 57 5C9 C30 H25 SING N N 58 5C9 C30 H26 SING N N 59 5C9 C30 H27 SING N N 60 5C9 C31 H28 SING N N 61 5C9 C32 H29 SING N N 62 # 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 5C9 SMILES ACDLabs 12.01 "CC\C(=C(/c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4cccc(c4)C" 5C9 InChI InChI 1.03 "InChI=1S/C29H27NO2/c1-3-28(23-7-5-9-25(19-23)30-24-8-4-6-20(2)18-24)29(21-10-14-26(31)15-11-21)22-12-16-27(32)17-13-22/h4-19,30-32H,3H2,1-2H3" 5C9 InChIKey InChI 1.03 RKDXQYHEHNCBQZ-UHFFFAOYSA-N 5C9 SMILES_CANONICAL CACTVS 3.385 "CCC(c1cccc(Nc2cccc(C)c2)c1)=C(c3ccc(O)cc3)c4ccc(O)cc4" 5C9 SMILES CACTVS 3.385 "CCC(c1cccc(Nc2cccc(C)c2)c1)=C(c3ccc(O)cc3)c4ccc(O)cc4" 5C9 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4cccc(c4)C" 5C9 SMILES "OpenEye OEToolkits" 1.9.2 "CCC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4cccc(c4)C" # 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 5C9 "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-(2-{3-[(3-methylphenyl)amino]phenyl}but-1-ene-1,1-diyl)diphenol" 5C9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[1-(4-hydroxyphenyl)-2-[3-[(3-methylphenyl)amino]phenyl]but-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 5C9 "Create component" 2015-09-04 RCSB 5C9 "Initial release" 2016-05-04 RCSB #