data_5C6 # _chem_comp.id 5C6 _chem_comp.name "4,4'-{2-[3-(naphthalen-1-ylamino)phenyl]but-1-ene-1,1-diyl}diphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 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 457.562 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5C6 _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 5DKS _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 5C6 C01 C1 C 0 1 N N N 15.870 -4.659 5.587 -0.317 2.696 0.270 C01 5C6 1 5C6 C02 C2 C 0 1 N N N 17.231 -4.612 4.979 -1.200 1.980 1.294 C02 5C6 2 5C6 C03 C3 C 0 1 N N N 18.175 -3.559 5.476 -1.360 0.535 0.897 C03 5C6 3 5C6 C04 C4 C 0 1 N N N 18.759 -2.641 4.625 -2.464 0.137 0.218 C04 5C6 4 5C6 C05 C5 C 0 1 Y N N 18.083 -2.199 3.360 -2.601 -1.273 -0.209 C05 5C6 5 5C6 C06 C6 C 0 1 Y N N 18.768 -2.236 2.152 -1.714 -1.811 -1.143 C06 5C6 6 5C6 C07 C7 C 0 1 Y N N 18.135 -1.820 0.986 -1.842 -3.127 -1.534 C07 5C6 7 5C6 C08 C8 C 0 1 Y N N 16.822 -1.366 1.031 -2.852 -3.917 -1.000 C08 5C6 8 5C6 O09 O1 O 0 1 N N N 16.182 -0.953 -0.116 -2.974 -5.213 -1.388 O09 5C6 9 5C6 C10 C9 C 0 1 Y N N 16.140 -1.330 2.237 -3.736 -3.386 -0.070 C10 5C6 10 5C6 C11 C10 C 0 1 Y N N 16.772 -1.738 3.401 -3.615 -2.071 0.326 C11 5C6 11 5C6 C12 C11 C 0 1 Y N N 20.111 -2.078 4.909 -3.532 1.112 -0.095 C12 5C6 12 5C6 C13 C12 C 0 1 Y N N 21.224 -2.905 4.841 -4.300 1.663 0.932 C13 5C6 13 5C6 C14 C13 C 0 1 Y N N 22.485 -2.393 5.102 -5.293 2.571 0.636 C14 5C6 14 5C6 C15 C14 C 0 1 Y N N 22.635 -1.051 5.424 -5.531 2.938 -0.682 C15 5C6 15 5C6 O16 O2 O 0 1 N N N 23.888 -0.538 5.681 -6.511 3.833 -0.970 O16 5C6 16 5C6 C17 C15 C 0 1 Y N N 21.523 -0.224 5.488 -4.769 2.392 -1.707 C17 5C6 17 5C6 C18 C16 C 0 1 Y N N 20.259 -0.736 5.231 -3.770 1.487 -1.418 C18 5C6 18 5C6 C19 C17 C 0 1 Y N N 18.687 -3.806 6.867 -0.318 -0.443 1.245 C19 5C6 19 5C6 C20 C18 C 0 1 Y N N 18.817 -2.806 7.823 -0.603 -1.488 2.131 C20 5C6 20 5C6 C21 C19 C 0 1 Y N N 19.286 -3.130 9.096 0.376 -2.403 2.455 C21 5C6 21 5C6 C22 C20 C 0 1 Y N N 19.609 -4.451 9.410 1.641 -2.293 1.908 C22 5C6 22 5C6 C23 C21 C 0 1 Y N N 19.470 -5.444 8.451 1.936 -1.259 1.026 C23 5C6 23 5C6 N24 N1 N 0 1 N N N 19.771 -6.829 8.706 3.217 -1.153 0.477 N24 5C6 24 5C6 C25 C22 C 0 1 Y N N 18.980 -7.831 8.026 3.832 0.093 0.379 C25 5C6 25 5C6 C26 C23 C 0 1 Y N N 17.592 -7.872 8.154 3.266 1.198 0.979 C26 5C6 26 5C6 C27 C24 C 0 1 Y N N 16.849 -8.848 7.483 3.872 2.447 0.886 C27 5C6 27 5C6 C28 C25 C 0 1 Y N N 17.494 -9.786 6.683 5.038 2.614 0.202 C28 5C6 28 5C6 C29 C26 C 0 1 Y N N 18.912 -9.751 6.548 5.648 1.513 -0.424 C29 5C6 29 5C6 C30 C27 C 0 1 Y N N 19.566 -10.714 5.728 6.851 1.656 -1.137 C30 5C6 30 5C6 C31 C28 C 0 1 Y N N 20.949 -10.674 5.601 7.415 0.569 -1.731 C31 5C6 31 5C6 C32 C29 C 0 1 Y N N 21.689 -9.698 6.268 6.817 -0.687 -1.644 C32 5C6 32 5C6 C33 C30 C 0 1 Y N N 21.052 -8.762 7.071 5.651 -0.862 -0.962 C33 5C6 33 5C6 C34 C31 C 0 1 Y N N 19.636 -8.797 7.204 5.043 0.235 -0.332 C34 5C6 34 5C6 C35 C32 C 0 1 Y N N 19.006 -5.113 7.188 0.959 -0.336 0.688 C35 5C6 35 5C6 H1 H1 H 0 1 N N N 15.291 -5.475 5.129 0.692 2.285 0.310 H1 5C6 36 5C6 H2 H2 H 0 1 N N N 15.958 -4.835 6.669 -0.728 2.551 -0.729 H2 5C6 37 5C6 H3 H3 H 0 1 N N N 15.357 -3.702 5.411 -0.285 3.761 0.499 H3 5C6 38 5C6 H4 H4 H 0 1 N N N 17.104 -4.456 3.898 -0.735 2.037 2.278 H4 5C6 39 5C6 H5 H5 H 0 1 N N N 17.705 -5.589 5.156 -2.179 2.458 1.326 H5 5C6 40 5C6 H8 H8 H 0 1 N N N 19.789 -2.587 2.119 -0.930 -1.197 -1.559 H8 5C6 41 5C6 H9 H9 H 0 1 N N N 18.664 -1.850 0.045 -1.156 -3.543 -2.257 H9 5C6 42 5C6 H10 H10 H 0 1 N N N 15.298 -0.677 0.096 -2.470 -5.835 -0.846 H10 5C6 43 5C6 H11 H11 H 0 1 N N N 15.117 -0.984 2.270 -4.519 -4.003 0.343 H11 5C6 44 5C6 H12 H12 H 0 1 N N N 16.245 -1.698 4.343 -4.300 -1.660 1.052 H12 5C6 45 5C6 H13 H13 H 0 1 N N N 21.107 -3.948 4.585 -4.116 1.377 1.957 H13 5C6 46 5C6 H14 H14 H 0 1 N N N 23.350 -3.037 5.055 -5.887 2.998 1.430 H14 5C6 47 5C6 H15 H15 H 0 1 N N N 23.816 0.387 5.883 -6.215 4.754 -0.974 H15 5C6 48 5C6 H16 H16 H 0 1 N N N 21.641 0.820 5.738 -4.957 2.680 -2.731 H16 5C6 49 5C6 H17 H17 H 0 1 N N N 19.393 -0.092 5.281 -3.175 1.066 -2.216 H17 5C6 50 5C6 H18 H18 H 0 1 N N N 18.557 -1.786 7.582 -1.590 -1.577 2.561 H18 5C6 51 5C6 H19 H19 H 0 1 N N N 19.400 -2.356 9.841 0.154 -3.209 3.139 H19 5C6 52 5C6 H20 H20 H 0 1 N N N 19.967 -4.700 10.398 2.403 -3.014 2.166 H20 5C6 53 5C6 H21 H21 H 0 1 N N N 20.504 -7.090 9.334 3.678 -1.947 0.165 H21 5C6 54 5C6 H22 H22 H 0 1 N N N 17.088 -7.146 8.775 2.341 1.093 1.527 H22 5C6 55 5C6 H23 H23 H 0 1 N N N 15.774 -8.874 7.586 3.410 3.298 1.364 H23 5C6 56 5C6 H24 H24 H 0 1 N N N 16.920 -10.540 6.165 5.493 3.591 0.140 H24 5C6 57 5C6 H25 H25 H 0 1 N N N 18.993 -11.468 5.210 7.326 2.623 -1.213 H25 5C6 58 5C6 H26 H26 H 0 1 N N N 21.453 -11.402 4.983 8.339 0.681 -2.278 H26 5C6 59 5C6 H27 H27 H 0 1 N N N 22.763 -9.670 6.159 7.284 -1.533 -2.125 H27 5C6 60 5C6 H28 H28 H 0 1 N N N 21.628 -8.011 7.592 5.198 -1.840 -0.904 H28 5C6 61 5C6 H29 H29 H 0 1 N N N 18.892 -5.887 6.443 1.185 0.466 0.001 H29 5C6 62 # 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 5C6 O09 C08 SING N N 1 5C6 C07 C08 DOUB Y N 2 5C6 C07 C06 SING Y N 3 5C6 C08 C10 SING Y N 4 5C6 C06 C05 DOUB Y N 5 5C6 C10 C11 DOUB Y N 6 5C6 C05 C11 SING Y N 7 5C6 C05 C04 SING N N 8 5C6 C04 C12 SING N N 9 5C6 C04 C03 DOUB N N 10 5C6 C13 C12 DOUB Y N 11 5C6 C13 C14 SING Y N 12 5C6 C12 C18 SING Y N 13 5C6 C02 C03 SING N N 14 5C6 C02 C01 SING N N 15 5C6 C14 C15 DOUB Y N 16 5C6 C18 C17 DOUB Y N 17 5C6 C15 C17 SING Y N 18 5C6 C15 O16 SING N N 19 5C6 C03 C19 SING N N 20 5C6 C31 C30 DOUB Y N 21 5C6 C31 C32 SING Y N 22 5C6 C30 C29 SING Y N 23 5C6 C32 C33 DOUB Y N 24 5C6 C29 C28 DOUB Y N 25 5C6 C29 C34 SING Y N 26 5C6 C28 C27 SING Y N 27 5C6 C19 C35 DOUB Y N 28 5C6 C19 C20 SING Y N 29 5C6 C33 C34 SING Y N 30 5C6 C35 C23 SING Y N 31 5C6 C34 C25 DOUB Y N 32 5C6 C27 C26 DOUB Y N 33 5C6 C20 C21 DOUB Y N 34 5C6 C25 C26 SING Y N 35 5C6 C25 N24 SING N N 36 5C6 C23 N24 SING N N 37 5C6 C23 C22 DOUB Y N 38 5C6 C21 C22 SING Y N 39 5C6 C01 H1 SING N N 40 5C6 C01 H2 SING N N 41 5C6 C01 H3 SING N N 42 5C6 C02 H4 SING N N 43 5C6 C02 H5 SING N N 44 5C6 C06 H8 SING N N 45 5C6 C07 H9 SING N N 46 5C6 O09 H10 SING N N 47 5C6 C10 H11 SING N N 48 5C6 C11 H12 SING N N 49 5C6 C13 H13 SING N N 50 5C6 C14 H14 SING N N 51 5C6 O16 H15 SING N N 52 5C6 C17 H16 SING N N 53 5C6 C18 H17 SING N N 54 5C6 C20 H18 SING N N 55 5C6 C21 H19 SING N N 56 5C6 C22 H20 SING N N 57 5C6 N24 H21 SING N N 58 5C6 C26 H22 SING N N 59 5C6 C27 H23 SING N N 60 5C6 C28 H24 SING N N 61 5C6 C30 H25 SING N N 62 5C6 C31 H26 SING N N 63 5C6 C32 H27 SING N N 64 5C6 C33 H28 SING N N 65 5C6 C35 H29 SING N N 66 # 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 5C6 SMILES ACDLabs 12.01 "CC/C(c1cc(ccc1)Nc2cccc3c2cccc3)=C(/c4ccc(cc4)O)c5ccc(cc5)O" 5C6 InChI InChI 1.03 "InChI=1S/C32H27NO2/c1-2-29(32(23-13-17-27(34)18-14-23)24-15-19-28(35)20-16-24)25-9-5-10-26(21-25)33-31-12-6-8-22-7-3-4-11-30(22)31/h3-21,33-35H,2H2,1H3" 5C6 InChIKey InChI 1.03 DUNBTGNJKIWECA-UHFFFAOYSA-N 5C6 SMILES_CANONICAL CACTVS 3.385 "CCC(c1cccc(Nc2cccc3ccccc23)c1)=C(c4ccc(O)cc4)c5ccc(O)cc5" 5C6 SMILES CACTVS 3.385 "CCC(c1cccc(Nc2cccc3ccccc23)c1)=C(c4ccc(O)cc4)c5ccc(O)cc5" 5C6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4cccc5c4cccc5" 5C6 SMILES "OpenEye OEToolkits" 1.9.2 "CCC(=C(c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4cccc5c4cccc5" # 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 5C6 "SYSTEMATIC NAME" ACDLabs 12.01 "4,4'-{2-[3-(naphthalen-1-ylamino)phenyl]but-1-ene-1,1-diyl}diphenol" 5C6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[1-(4-hydroxyphenyl)-2-[3-(naphthalen-1-ylamino)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 5C6 "Create component" 2015-09-04 RCSB 5C6 "Modify value order" 2015-09-08 RCSB 5C6 "Initial release" 2016-05-04 RCSB #