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 
# 
