data_OE0
# 
_chem_comp.id                                    OE0 
_chem_comp.name                                  "N-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)-3,4-dihydroxybenzene-1-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H19 N O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-04-27 
_chem_comp.pdbx_modified_date                    2023-04-07 
_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                        401.433 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OE0 
_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        5SN1 
_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 
OE0 C1  C1  C 0 1 Y N N 12.540 -39.075 27.397 -6.686 -0.185 0.856  C1  OE0 1  
OE0 C3  C2  C 0 1 Y N N 14.217 -37.667 28.415 -5.160 0.172  -0.958 C3  OE0 2  
OE0 C4  C3  C 0 1 N N N 15.263 -37.442 29.474 -4.217 1.075  -1.712 C4  OE0 3  
OE0 C5  C4  C 0 1 Y N N 16.491 -38.246 29.122 -2.828 0.938  -1.144 C5  OE0 4  
OE0 C6  C5  C 0 1 Y N N 16.628 -39.560 29.536 -1.962 -0.010 -1.658 C6  OE0 5  
OE0 O5  O1  O 0 1 N N N 21.949 -42.640 26.128 3.315  2.143  1.709  O5  OE0 6  
OE0 S   S1  S 0 1 N N N 21.336 -42.594 27.421 3.522  1.766  0.355  S   OE0 7  
OE0 O4  O2  O 0 1 N N N 20.724 -43.774 27.954 4.171  2.601  -0.594 O4  OE0 8  
OE0 C10 C6  C 0 1 Y N N 22.555 -42.043 28.568 4.429  0.256  0.393  C10 OE0 9  
OE0 C15 C7  C 0 1 Y N N 23.378 -40.980 28.236 4.369  -0.557 1.509  C15 OE0 10 
OE0 C14 C8  C 0 1 Y N N 24.369 -40.589 29.117 5.079  -1.743 1.543  C14 OE0 11 
OE0 C13 C9  C 0 1 Y N N 24.535 -41.247 30.329 5.852  -2.119 0.457  C13 OE0 12 
OE0 O3  O3  O 0 1 N N N 25.506 -40.831 31.178 6.551  -3.286 0.489  O3  OE0 13 
OE0 C12 C10 C 0 1 Y N N 23.699 -42.324 30.652 5.913  -1.301 -0.667 C12 OE0 14 
OE0 O2  O4  O 0 1 N N N 23.858 -43.006 31.818 6.670  -1.666 -1.735 O2  OE0 15 
OE0 C11 C11 C 0 1 Y N N 22.706 -42.718 29.772 5.195  -0.116 -0.697 C11 OE0 16 
OE0 N   N1  N 0 1 N N N 20.184 -41.471 27.332 2.027  1.424  -0.269 N   OE0 17 
OE0 C9  C12 C 0 1 N N N 20.102 -40.415 28.346 1.110  0.547  0.464  C9  OE0 18 
OE0 C8  C13 C 0 1 Y N N 18.759 -39.740 28.436 -0.279 0.685  -0.104 C8  OE0 19 
OE0 C7  C14 C 0 1 Y N N 17.742 -40.298 29.190 -0.688 -0.137 -1.138 C7  OE0 20 
OE0 C16 C15 C 0 1 Y N N 18.591 -38.449 27.971 -1.143 1.636  0.406  C16 OE0 21 
OE0 C17 C16 C 0 1 Y N N 17.479 -37.708 28.321 -2.417 1.762  -0.114 C17 OE0 22 
OE0 C2  C17 C 0 1 Y N N 13.441 -38.823 28.418 -5.819 0.644  0.162  C2  OE0 23 
OE0 O1  O5  O 0 1 N N N 11.845 -40.244 27.393 -7.335 0.278  1.957  O1  OE0 24 
OE0 C18 C18 C 0 1 Y N N 14.074 -36.774 27.369 -5.363 -1.126 -1.388 C18 OE0 25 
OE0 C19 C19 C 0 1 Y N N 13.161 -37.000 26.359 -6.234 -1.954 -0.706 C19 OE0 26 
OE0 C   C20 C 0 1 Y N N 12.382 -38.144 26.366 -6.894 -1.490 0.420  C   OE0 27 
OE0 O   O6  O 0 1 N N N 11.437 -38.298 25.404 -7.744 -2.307 1.098  O   OE0 28 
OE0 H3  H1  H 0 1 N N N 15.521 -36.374 29.518 -4.209 0.794  -2.765 H3  OE0 29 
OE0 H4  H2  H 0 1 N N N 14.876 -37.767 30.451 -4.549 2.109  -1.614 H4  OE0 30 
OE0 H5  H3  H 0 1 N N N 15.854 -40.013 30.137 -2.282 -0.652 -2.466 H5  OE0 31 
OE0 H14 H4  H 0 1 N N N 23.247 -40.461 27.298 3.767  -0.265 2.357  H14 OE0 32 
OE0 H13 H5  H 0 1 N N N 25.019 -39.766 28.861 5.031  -2.376 2.417  H13 OE0 33 
OE0 H12 H6  H 0 1 N N N 25.969 -40.095 30.794 6.060  -4.047 0.152  H12 OE0 34 
OE0 H11 H7  H 0 1 N N N 24.572 -42.623 32.314 6.196  -2.196 -2.391 H11 OE0 35 
OE0 H10 H8  H 0 1 N N N 22.054 -43.543 30.020 5.237  0.519  -1.569 H10 OE0 36 
OE0 H9  H9  H 0 1 N N N 19.309 -41.955 27.349 1.758  1.804  -1.120 H9  OE0 37 
OE0 H7  H10 H 0 1 N N N 20.856 -39.650 28.108 1.441  -0.487 0.367  H7  OE0 38 
OE0 H8  H11 H 0 1 N N N 20.329 -40.861 29.326 1.102  0.828  1.517  H8  OE0 39 
OE0 H6  H12 H 0 1 N N N 17.821 -41.326 29.512 -0.012 -0.877 -1.539 H6  OE0 40 
OE0 H15 H13 H 0 1 N N N 19.339 -38.014 27.325 -0.822 2.280  1.212  H15 OE0 41 
OE0 H16 H14 H 0 1 N N N 17.381 -36.694 27.963 -3.092 2.506  0.284  H16 OE0 42 
OE0 H2  H15 H 0 1 N N N 13.543 -39.532 29.226 -5.659 1.659  0.495  H2  OE0 43 
OE0 H1  H16 H 0 1 N N N 12.074 -40.752 28.163 -8.192 0.684  1.767  H1  OE0 44 
OE0 H17 H17 H 0 1 N N N 14.687 -35.885 27.342 -4.846 -1.490 -2.263 H17 OE0 45 
OE0 H18 H18 H 0 1 N N N 13.054 -36.281 25.560 -6.391 -2.968 -1.044 H18 OE0 46 
OE0 H   H19 H 0 1 N N N 11.483 -37.570 24.795 -8.659 -2.268 0.788  H   OE0 47 
# 
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 
OE0 O   C   SING N N 1  
OE0 C   C1  DOUB Y N 2  
OE0 O1  C1  SING N N 3  
OE0 C1  C2  SING Y N 4  
OE0 C2  C3  DOUB Y N 5  
OE0 C3  C4  SING N N 6  
OE0 C4  C5  SING N N 7  
OE0 C5  C6  DOUB Y N 8  
OE0 C6  C7  SING Y N 9  
OE0 C7  C8  DOUB Y N 10 
OE0 C8  C9  SING N N 11 
OE0 C9  N   SING N N 12 
OE0 N   S   SING N N 13 
OE0 C10 S   SING N N 14 
OE0 C10 C11 DOUB Y N 15 
OE0 C11 C12 SING Y N 16 
OE0 O2  C12 SING N N 17 
OE0 C12 C13 DOUB Y N 18 
OE0 O3  C13 SING N N 19 
OE0 C13 C14 SING Y N 20 
OE0 C14 C15 DOUB Y N 21 
OE0 C15 C10 SING Y N 22 
OE0 O4  S   DOUB N N 23 
OE0 S   O5  DOUB N N 24 
OE0 C16 C8  SING Y N 25 
OE0 C17 C16 DOUB Y N 26 
OE0 C5  C17 SING Y N 27 
OE0 C18 C3  SING Y N 28 
OE0 C19 C18 DOUB Y N 29 
OE0 C   C19 SING Y N 30 
OE0 C4  H3  SING N N 31 
OE0 C4  H4  SING N N 32 
OE0 C6  H5  SING N N 33 
OE0 C15 H14 SING N N 34 
OE0 C14 H13 SING N N 35 
OE0 O3  H12 SING N N 36 
OE0 O2  H11 SING N N 37 
OE0 C11 H10 SING N N 38 
OE0 N   H9  SING N N 39 
OE0 C9  H7  SING N N 40 
OE0 C9  H8  SING N N 41 
OE0 C7  H6  SING N N 42 
OE0 C16 H15 SING N N 43 
OE0 C17 H16 SING N N 44 
OE0 C2  H2  SING N N 45 
OE0 O1  H1  SING N N 46 
OE0 C18 H17 SING N N 47 
OE0 C19 H18 SING N N 48 
OE0 O   H   SING N N 49 
# 
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 
OE0 SMILES           ACDLabs              12.01 "Oc1ccc(cc1O)S(=O)(=O)NCc1ccc(Cc2ccc(O)c(O)c2)cc1"                                                                                  
OE0 InChI            InChI                1.03  "InChI=1S/C20H19NO6S/c22-17-7-5-15(10-19(17)24)9-13-1-3-14(4-2-13)12-21-28(26,27)16-6-8-18(23)20(25)11-16/h1-8,10-11,21-25H,9,12H2" 
OE0 InChIKey         InChI                1.03  WNFFMCJBFDREPV-UHFFFAOYSA-N                                                                                                         
OE0 SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(Cc2ccc(CN[S](=O)(=O)c3ccc(O)c(O)c3)cc2)cc1O"                                                                                
OE0 SMILES           CACTVS               3.385 "Oc1ccc(Cc2ccc(CN[S](=O)(=O)c3ccc(O)c(O)c3)cc2)cc1O"                                                                                
OE0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cc2ccc(c(c2)O)O)CNS(=O)(=O)c3ccc(c(c3)O)O"                                                                                
OE0 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1Cc2ccc(c(c2)O)O)CNS(=O)(=O)c3ccc(c(c3)O)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 
OE0 "SYSTEMATIC NAME" ACDLabs              12.01 "N-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)-3,4-dihydroxybenzene-1-sulfonamide"         
OE0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[[4-[[3,4-bis(oxidanyl)phenyl]methyl]phenyl]methyl]-3,4-bis(oxidanyl)benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OE0 "Create component" 2022-04-27 RCSB 
OE0 "Initial release"  2023-04-12 RCSB 
# 
