data_5DF # _chem_comp.id 5DF _chem_comp.name "4-{6-amino-5-[4-(methylsulfonyl)phenyl]pyridin-3-yl}phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 N2 O3 S" _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 2016-01-08 _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 340.396 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5DF _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 5DI1 _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 5DF C7 C1 C 0 1 Y N N 73.964 50.532 21.657 -3.872 -0.044 -0.027 C7 5DF 1 5DF C6 C2 C 0 1 Y N N 74.302 51.463 20.538 -2.682 0.842 0.019 C6 5DF 2 5DF C9 C3 C 0 1 Y N N 73.616 48.284 22.462 -4.817 -2.249 -0.112 C9 5DF 3 5DF C8 C4 C 0 1 Y N N 73.995 49.142 21.448 -3.710 -1.428 -0.075 C8 5DF 4 5DF C18 C5 C 0 1 Y N N 78.775 52.499 16.520 3.304 0.671 -0.850 C18 5DF 5 5DF C16 C6 C 0 1 Y N N 77.921 50.294 16.150 2.742 -0.843 0.924 C16 5DF 6 5DF C19 C7 C 0 1 Y N N 77.725 52.771 17.375 2.014 1.162 -0.848 C19 5DF 7 5DF C1 C8 C 0 1 Y N N 75.363 51.167 19.648 -1.395 0.299 0.010 C1 5DF 8 5DF C2 C9 C 0 1 Y N N 75.640 52.066 18.599 -0.310 1.171 0.054 C2 5DF 9 5DF C3 C10 C 0 1 Y N N 74.805 53.214 18.451 -0.550 2.552 0.106 C3 5DF 10 5DF N4 N1 N 0 1 Y N N 73.798 53.428 19.302 -1.787 3.023 0.113 N4 5DF 11 5DF C5 C11 C 0 1 Y N N 73.531 52.615 20.316 -2.836 2.226 0.066 C5 5DF 12 5DF C10 C12 C 0 1 Y N N 73.228 48.794 23.709 -6.092 -1.699 -0.102 C10 5DF 13 5DF C11 C13 C 0 1 Y N N 73.177 50.175 23.920 -6.256 -0.321 -0.061 C11 5DF 14 5DF C12 C14 C 0 1 Y N N 73.505 51.041 22.890 -5.153 0.505 -0.018 C12 5DF 15 5DF N13 N2 N 0 1 N N N 74.979 54.096 17.389 0.520 3.434 0.152 N13 5DF 16 5DF C14 C15 C 0 1 Y N N 76.772 51.789 17.649 1.077 0.648 0.047 C14 5DF 17 5DF C15 C16 C 0 1 Y N N 76.900 50.531 17.055 1.449 -0.360 0.936 C15 5DF 18 5DF C17 C17 C 0 1 Y N N 78.854 51.276 15.871 3.666 -0.333 0.030 C17 5DF 19 5DF S20 S1 S 0 1 N N N 80.161 50.977 14.687 5.315 -0.955 0.022 S20 5DF 20 5DF O21 O1 O 0 1 N N N 81.337 50.959 15.471 6.091 0.117 -0.494 O21 5DF 21 5DF O22 O2 O 0 1 N N N 79.754 49.817 13.974 5.515 -1.436 1.344 O22 5DF 22 5DF C23 C18 C 0 1 N N N 80.158 52.443 13.589 5.272 -2.334 -1.157 C23 5DF 23 5DF O24 O3 O 0 1 N N N 72.895 47.946 24.714 -7.181 -2.511 -0.134 O24 5DF 24 5DF H28 H1 H 0 1 N N N 73.619 47.217 22.294 -4.693 -3.321 -0.144 H28 5DF 25 5DF H27 H2 H 0 1 N N N 74.315 48.746 20.496 -2.719 -1.856 -0.082 H27 5DF 26 5DF H35 H3 H 0 1 N N N 79.540 53.244 16.356 4.031 1.068 -1.543 H35 5DF 27 5DF H34 H4 H 0 1 N N N 77.989 49.335 15.658 3.031 -1.624 1.612 H34 5DF 28 5DF H36 H5 H 0 1 N N N 77.641 53.746 17.833 1.731 1.943 -1.538 H36 5DF 29 5DF H25 H6 H 0 1 N N N 75.949 50.268 19.771 -1.245 -0.770 -0.031 H25 5DF 30 5DF H26 H7 H 0 1 N N N 72.710 52.842 20.979 -3.829 2.651 0.073 H26 5DF 31 5DF H29 H8 H 0 1 N N N 72.883 50.565 24.883 -7.249 0.104 -0.054 H29 5DF 32 5DF H30 H9 H 0 1 N N N 73.409 52.107 23.031 -5.281 1.577 0.023 H30 5DF 33 5DF H32 H10 H 0 1 N N N 74.275 54.806 17.426 1.429 3.094 0.147 H32 5DF 34 5DF H31 H11 H 0 1 N N N 75.883 54.519 17.452 0.360 4.390 0.188 H31 5DF 35 5DF H33 H12 H 0 1 N N N 76.203 49.744 17.302 0.729 -0.758 1.634 H33 5DF 36 5DF H38 H13 H 0 1 N N N 80.475 53.329 14.159 6.263 -2.783 -1.226 H38 5DF 37 5DF H39 H14 H 0 1 N N N 80.853 52.276 12.753 4.557 -3.082 -0.815 H39 5DF 38 5DF H37 H15 H 0 1 N N N 79.143 52.604 13.196 4.971 -1.965 -2.137 H37 5DF 39 5DF H40 H16 H 0 1 N N N 72.658 48.447 25.486 -7.502 -2.773 0.740 H40 5DF 40 # 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 5DF C23 S20 SING N N 1 5DF O22 S20 DOUB N N 2 5DF S20 O21 DOUB N N 3 5DF S20 C17 SING N N 4 5DF C17 C16 DOUB Y N 5 5DF C17 C18 SING Y N 6 5DF C16 C15 SING Y N 7 5DF C18 C19 DOUB Y N 8 5DF C15 C14 DOUB Y N 9 5DF C19 C14 SING Y N 10 5DF N13 C3 SING N N 11 5DF C14 C2 SING N N 12 5DF C3 C2 DOUB Y N 13 5DF C3 N4 SING Y N 14 5DF C2 C1 SING Y N 15 5DF N4 C5 DOUB Y N 16 5DF C1 C6 DOUB Y N 17 5DF C5 C6 SING Y N 18 5DF C6 C7 SING N N 19 5DF C8 C7 DOUB Y N 20 5DF C8 C9 SING Y N 21 5DF C7 C12 SING Y N 22 5DF C9 C10 DOUB Y N 23 5DF C12 C11 DOUB Y N 24 5DF C10 C11 SING Y N 25 5DF C10 O24 SING N N 26 5DF C9 H28 SING N N 27 5DF C8 H27 SING N N 28 5DF C18 H35 SING N N 29 5DF C16 H34 SING N N 30 5DF C19 H36 SING N N 31 5DF C1 H25 SING N N 32 5DF C5 H26 SING N N 33 5DF C11 H29 SING N N 34 5DF C12 H30 SING N N 35 5DF N13 H32 SING N N 36 5DF N13 H31 SING N N 37 5DF C15 H33 SING N N 38 5DF C23 H38 SING N N 39 5DF C23 H39 SING N N 40 5DF C23 H37 SING N N 41 5DF O24 H40 SING N N 42 # 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 5DF SMILES ACDLabs 12.01 "c1(ccc(cc1)O)c2cc(c(nc2)N)c3ccc(cc3)S(=O)(=O)C" 5DF InChI InChI 1.03 "InChI=1S/C18H16N2O3S/c1-24(22,23)16-8-4-13(5-9-16)17-10-14(11-20-18(17)19)12-2-6-15(21)7-3-12/h2-11,21H,1H3,(H2,19,20)" 5DF InChIKey InChI 1.03 XFEKSSMJINNJSX-UHFFFAOYSA-N 5DF SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)c1ccc(cc1)c2cc(cnc2N)c3ccc(O)cc3" 5DF SMILES CACTVS 3.385 "C[S](=O)(=O)c1ccc(cc1)c2cc(cnc2N)c3ccc(O)cc3" 5DF SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CS(=O)(=O)c1ccc(cc1)c2cc(cnc2N)c3ccc(cc3)O" 5DF SMILES "OpenEye OEToolkits" 1.9.2 "CS(=O)(=O)c1ccc(cc1)c2cc(cnc2N)c3ccc(cc3)O" # 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 5DF "SYSTEMATIC NAME" ACDLabs 12.01 "4-{6-amino-5-[4-(methylsulfonyl)phenyl]pyridin-3-yl}phenol" 5DF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[6-azanyl-5-(4-methylsulfonylphenyl)pyridin-3-yl]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 5DF "Create component" 2015-09-09 RCSB 5DF "Initial release" 2016-01-13 RCSB #