data_6HR # _chem_comp.id 6HR _chem_comp.name "3-{2-[(2',6-dimethyl[1,1'-biphenyl]-3-yl)amino]-1,3-thiazol-4-yl}propan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H22 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-12 _chem_comp.pdbx_modified_date 2016-05-20 _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 338.466 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6HR _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 5JAT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6HR C1 C1 C 0 1 N N N 14.464 10.517 -4.465 4.901 0.253 1.933 C1 6HR 1 6HR C2 C2 C 0 1 Y N N 15.202 10.835 -5.738 4.977 -0.669 0.743 C2 6HR 2 6HR C3 C3 C 0 1 Y N N 15.191 12.138 -6.227 6.077 -1.483 0.568 C3 6HR 3 6HR C5 C4 C 0 1 Y N N 16.548 11.490 -8.083 5.117 -2.365 -1.445 C5 6HR 4 6HR C6 C5 C 0 1 Y N N 16.582 10.193 -7.613 4.009 -1.559 -1.277 C6 6HR 5 6HR C7 C6 C 0 1 Y N N 15.904 9.846 -6.448 3.933 -0.705 -0.179 C7 6HR 6 6HR C8 C7 C 0 1 Y N N 16.003 8.427 -5.990 2.744 0.163 0.007 C8 6HR 7 6HR C10 C8 C 0 1 Y N N 17.419 6.753 -4.961 0.401 0.416 0.483 C10 6HR 8 6HR C12 C9 C 0 1 Y N N 19.911 6.762 -4.768 -2.001 0.405 0.270 C12 6HR 9 6HR C14 C10 C 0 1 Y N N 22.129 7.009 -4.605 -4.198 0.674 -0.012 C14 6HR 10 6HR C15 C11 C 0 1 N N N 23.416 6.915 -3.854 -5.646 0.352 0.253 C15 6HR 11 6HR C16 C12 C 0 1 N N N 23.476 7.975 -2.769 -5.890 -1.138 0.008 C16 6HR 12 6HR C19 C13 C 0 1 Y N N 21.916 7.488 -5.851 -3.815 1.621 -0.868 C19 6HR 13 6HR C21 C14 C 0 1 Y N N 16.393 5.822 -5.087 0.527 1.794 0.352 C21 6HR 14 6HR C22 C15 C 0 1 Y N N 15.186 6.180 -5.663 1.753 2.353 0.046 C22 6HR 15 6HR C23 C16 C 0 1 Y N N 14.971 7.477 -6.125 2.860 1.546 -0.127 C23 6HR 16 6HR C24 C17 C 0 1 N N N 13.643 7.825 -6.751 4.195 2.160 -0.462 C24 6HR 17 6HR C4 C18 C 0 1 Y N N 15.856 12.458 -7.392 6.148 -2.330 -0.524 C4 6HR 18 6HR C9 C19 C 0 1 Y N N 17.207 8.049 -5.407 1.508 -0.401 0.311 C9 6HR 19 6HR N11 N1 N 0 1 N N N 18.654 6.430 -4.365 -0.841 -0.146 0.794 N11 6HR 20 6HR N13 N2 N 0 1 Y N N 20.954 6.601 -3.996 -3.205 0.039 0.585 N13 6HR 21 6HR C17 C20 C 0 1 N N N 24.656 7.851 -1.839 -7.361 -1.465 0.276 C17 6HR 22 6HR O18 O1 O 0 1 N N N 24.634 6.615 -1.146 -7.589 -2.857 0.047 O18 6HR 23 6HR S20 S1 S 0 1 Y N N 20.265 7.440 -6.321 -2.054 1.671 -0.878 S20 6HR 24 6HR H25 H1 H 0 1 N N N 13.430 10.227 -4.703 5.429 1.180 1.708 H25 6HR 25 6HR H26 H2 H 0 1 N N N 14.968 9.688 -3.947 3.857 0.474 2.156 H26 6HR 26 6HR H27 H3 H 0 1 N N N 14.455 11.404 -3.815 5.363 -0.228 2.795 H27 6HR 27 6HR H28 H4 H 0 1 N N N 14.656 12.906 -5.689 6.885 -1.459 1.285 H28 6HR 28 6HR H30 H5 H 0 1 N N N 17.066 11.746 -8.996 5.177 -3.028 -2.296 H30 6HR 29 6HR H31 H6 H 0 1 N N N 17.139 9.442 -8.153 3.205 -1.588 -1.998 H31 6HR 30 6HR H34 H7 H 0 1 N N N 23.494 5.920 -3.393 -5.889 0.595 1.287 H34 6HR 31 6HR H35 H8 H 0 1 N N N 24.254 7.063 -4.551 -6.276 0.938 -0.416 H35 6HR 32 6HR H37 H9 H 0 1 N N N 23.523 8.961 -3.254 -5.647 -1.381 -1.027 H37 6HR 33 6HR H36 H10 H 0 1 N N N 22.557 7.905 -2.169 -5.260 -1.725 0.676 H36 6HR 34 6HR H41 H11 H 0 1 N N N 22.704 7.863 -6.487 -4.470 2.249 -1.454 H41 6HR 35 6HR H42 H12 H 0 1 N N N 16.539 4.812 -4.733 -0.336 2.430 0.487 H42 6HR 36 6HR H43 H13 H 0 1 N N N 14.401 5.444 -5.755 1.847 3.424 -0.055 H43 6HR 37 6HR H44 H14 H 0 1 N N N 13.688 7.640 -7.834 4.268 2.307 -1.539 H44 6HR 38 6HR H45 H15 H 0 1 N N N 12.853 7.202 -6.306 4.290 3.121 0.043 H45 6HR 39 6HR H46 H16 H 0 1 N N N 13.419 8.887 -6.569 4.994 1.496 -0.131 H46 6HR 40 6HR H29 H17 H 0 1 N N N 15.834 13.472 -7.763 7.011 -2.965 -0.657 H29 6HR 41 6HR H32 H18 H 0 1 N N N 17.994 8.780 -5.299 1.412 -1.472 0.411 H32 6HR 42 6HR H33 H19 H 0 1 N N N 18.600 5.881 -3.531 -0.891 -0.921 1.375 H33 6HR 43 6HR H38 H20 H 0 1 N N N 25.584 7.917 -2.426 -7.604 -1.222 1.310 H38 6HR 44 6HR H39 H21 H 0 1 N N N 24.625 8.673 -1.108 -7.991 -0.879 -0.393 H39 6HR 45 6HR H40 H22 H 0 1 N N N 25.386 6.562 -0.568 -8.502 -3.136 0.198 H40 6HR 46 # 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 6HR C1 C2 SING N N 1 6HR C2 C3 DOUB Y N 2 6HR C2 C7 SING Y N 3 6HR C3 C4 SING Y N 4 6HR C5 C6 SING Y N 5 6HR C5 C4 DOUB Y N 6 6HR C6 C7 DOUB Y N 7 6HR C7 C8 SING N N 8 6HR C8 C23 DOUB Y N 9 6HR C8 C9 SING Y N 10 6HR C10 C21 SING Y N 11 6HR C10 C9 DOUB Y N 12 6HR C10 N11 SING N N 13 6HR C12 N11 SING N N 14 6HR C12 N13 DOUB Y N 15 6HR C12 S20 SING Y N 16 6HR C14 C15 SING N N 17 6HR C14 C19 DOUB Y N 18 6HR C14 N13 SING Y N 19 6HR C15 C16 SING N N 20 6HR C16 C17 SING N N 21 6HR C19 S20 SING Y N 22 6HR C21 C22 DOUB Y N 23 6HR C22 C23 SING Y N 24 6HR C23 C24 SING N N 25 6HR C17 O18 SING N N 26 6HR C1 H25 SING N N 27 6HR C1 H26 SING N N 28 6HR C1 H27 SING N N 29 6HR C3 H28 SING N N 30 6HR C5 H30 SING N N 31 6HR C6 H31 SING N N 32 6HR C15 H34 SING N N 33 6HR C15 H35 SING N N 34 6HR C16 H37 SING N N 35 6HR C16 H36 SING N N 36 6HR C19 H41 SING N N 37 6HR C21 H42 SING N N 38 6HR C22 H43 SING N N 39 6HR C24 H44 SING N N 40 6HR C24 H45 SING N N 41 6HR C24 H46 SING N N 42 6HR C4 H29 SING N N 43 6HR C9 H32 SING N N 44 6HR N11 H33 SING N N 45 6HR C17 H38 SING N N 46 6HR C17 H39 SING N N 47 6HR O18 H40 SING N N 48 # 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 6HR SMILES ACDLabs 12.01 "Cc1ccccc1c2c(ccc(c2)Nc3nc(CCCO)cs3)C" 6HR InChI InChI 1.03 "InChI=1S/C20H22N2OS/c1-14-6-3-4-8-18(14)19-12-16(10-9-15(19)2)21-20-22-17(13-24-20)7-5-11-23/h3-4,6,8-10,12-13,23H,5,7,11H2,1-2H3,(H,21,22)" 6HR InChIKey InChI 1.03 KHYLEUBWCWVZDG-UHFFFAOYSA-N 6HR SMILES_CANONICAL CACTVS 3.385 "Cc1ccccc1c2cc(Nc3scc(CCCO)n3)ccc2C" 6HR SMILES CACTVS 3.385 "Cc1ccccc1c2cc(Nc3scc(CCCO)n3)ccc2C" 6HR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1ccccc1c2cc(ccc2C)Nc3nc(cs3)CCCO" 6HR SMILES "OpenEye OEToolkits" 2.0.4 "Cc1ccccc1c2cc(ccc2C)Nc3nc(cs3)CCCO" # 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 6HR "SYSTEMATIC NAME" ACDLabs 12.01 "3-{2-[(2',6-dimethyl[1,1'-biphenyl]-3-yl)amino]-1,3-thiazol-4-yl}propan-1-ol" 6HR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-[2-[[4-methyl-3-(2-methylphenyl)phenyl]amino]-1,3-thiazol-4-yl]propan-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6HR "Create component" 2016-04-12 EBI 6HR "Initial release" 2016-05-25 RCSB #