data_OB7
# 
_chem_comp.id                                    OB7 
_chem_comp.name                                  "(1R,2S,4R)-N-(4-chlorophenyl)-N-ethyl-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H24 Cl N O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-05-28 
_chem_comp.pdbx_modified_date                    2016-05-27 
_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                        497.990 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OB7 
_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        5BNU 
_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 
OB7 C01 C1  C  0 1 Y N N -17.709 -25.099 -1.620  -5.552 -2.505 0.423  C01 OB7 1  
OB7 C02 C2  C  0 1 Y N N -19.068 -25.330 -1.633  -4.367 -2.724 1.115  C02 OB7 2  
OB7 C03 C3  C  0 1 Y N N -19.648 -25.928 -2.709  -3.214 -2.072 0.735  C03 OB7 3  
OB7 C04 C4  C  0 1 Y N N -18.944 -26.346 -3.827  -3.238 -1.189 -0.349 C04 OB7 4  
OB7 C05 C5  C  0 1 Y N N -17.598 -26.095 -3.783  -4.432 -0.973 -1.042 C05 OB7 5  
OB7 C06 C6  C  0 1 Y N N -16.955 -25.479 -2.737  -5.579 -1.633 -0.658 C06 OB7 6  
OB7 O01 O1  O  0 1 N N N -17.146 -24.543 -0.504  -6.686 -3.151 0.800  O01 OB7 7  
OB7 C07 C7  C  0 1 N N N -19.631 -26.988 -4.882  -2.009 -0.485 -0.755 C07 OB7 8  
OB7 C08 C8  C  0 1 N N N -20.896 -26.946 -5.359  -1.779 0.851  -0.707 C08 OB7 9  
OB7 C09 C9  C  0 1 N N R -20.931 -27.956 -6.514  -0.357 1.053  -1.240 C09 OB7 10 
OB7 C10 C10 C  0 1 N N N -20.186 -27.245 -7.640  0.583  0.523  -0.112 C10 OB7 11 
OB7 C11 C11 C  0 1 N N S -18.781 -27.318 -7.086  0.322  -1.006 -0.167 C11 OB7 12 
OB7 C12 C12 C  0 1 N N R -18.978 -28.065 -5.767  -0.729 -1.113 -1.313 C12 OB7 13 
OB7 C13 C13 C  0 1 Y N N -22.011 -26.196 -5.174  -2.707 1.894  -0.237 C13 OB7 14 
OB7 C14 C14 C  0 1 Y N N -21.894 -24.831 -5.075  -3.198 2.850  -1.132 C14 OB7 15 
OB7 C15 C15 C  0 1 Y N N -22.957 -24.034 -4.950  -4.066 3.824  -0.688 C15 OB7 16 
OB7 C16 C16 C  0 1 Y N N -24.204 -24.576 -4.892  -4.454 3.857  0.645  C16 OB7 17 
OB7 C17 C17 C  0 1 Y N N -24.327 -25.894 -5.035  -3.968 2.910  1.538  C17 OB7 18 
OB7 C18 C18 C  0 1 Y N N -23.272 -26.700 -5.167  -3.104 1.929  1.102  C18 OB7 19 
OB7 O02 O2  O  0 1 N N N -25.327 -23.808 -4.729  -5.310 4.819  1.077  O02 OB7 20 
OB7 O03 O3  O  0 1 N N N -20.044 -28.941 -6.082  -0.274 -0.042 -2.213 O03 OB7 21 
OB7 S01 S1  S  0 1 N N N -17.676 -28.125 -8.144  1.838  -1.907 -0.587 S01 OB7 22 
OB7 N01 N1  N  0 1 N N N -18.054 -29.810 -8.190  2.884  -1.554 0.647  N01 OB7 23 
OB7 C19 C19 C  0 1 Y N N -18.948 -30.342 -8.972  3.813  -0.520 0.502  C19 OB7 24 
OB7 C20 C20 C  0 1 Y N N -20.064 -30.899 -8.457  3.789  0.564  1.370  C20 OB7 25 
OB7 C21 C21 C  0 1 Y N N -21.035 -31.492 -9.185  4.707  1.585  1.224  C21 OB7 26 
OB7 C22 C22 C  0 1 Y N N -20.922 -31.547 -10.522 5.651  1.529  0.214  C22 OB7 27 
OB7 C23 C23 C  0 1 Y N N -19.818 -31.022 -11.090 5.677  0.451  -0.654 C23 OB7 28 
OB7 C24 C24 C  0 1 Y N N -18.868 -30.435 -10.334 4.765  -0.576 -0.508 C24 OB7 29 
OB7 CL1 CL1 CL 0 0 N N N -22.169 -32.290 -11.490 6.804  2.814  0.033  CL1 OB7 30 
OB7 C25 C25 C  0 1 N N N -17.418 -30.684 -7.145  2.836  -2.326 1.892  C25 OB7 31 
OB7 C26 C26 C  0 1 N N N -16.645 -31.941 -7.594  3.866  -3.456 1.831  C26 OB7 32 
OB7 O04 O4  O  0 1 N N N -16.417 -28.005 -7.459  1.631  -3.309 -0.480 O04 OB7 33 
OB7 O05 O5  O  0 1 N N N -17.929 -27.709 -9.525  2.451  -1.343 -1.738 O05 OB7 34 
OB7 H1  H1  H  0 1 N N N -19.673 -25.036 -0.788  -4.350 -3.406 1.952  H1  OB7 35 
OB7 H2  H2  H  0 1 N N N -20.716 -26.086 -2.691  -2.294 -2.242 1.274  H2  OB7 36 
OB7 H3  H3  H  0 1 N N N -17.001 -26.403 -4.629  -4.455 -0.291 -1.880 H3  OB7 37 
OB7 H4  H4  H  0 1 N N N -15.892 -25.292 -2.775  -6.502 -1.467 -1.194 H4  OB7 38 
OB7 H5  H5  H  0 1 N N N -17.824 -24.359 0.135   -7.211 -2.672 1.457  H5  OB7 39 
OB7 H6  H6  H  0 1 N N N -21.943 -28.290 -6.785  -0.136 2.049  -1.622 H6  OB7 40 
OB7 H7  H7  H  0 1 N N N -20.525 -26.206 -7.766  1.625  0.749  -0.339 H7  OB7 41 
OB7 H8  H8  H  0 1 N N N -20.279 -27.780 -8.597  0.300  0.932  0.858  H8  OB7 42 
OB7 H9  H9  H  0 1 N N N -18.389 -26.308 -6.897  -0.095 -1.364 0.774  H9  OB7 43 
OB7 H10 H10 H  0 1 N N N -18.066 -28.515 -5.348  -0.844 -2.102 -1.756 H10 OB7 44 
OB7 H11 H11 H  0 1 N N N -20.909 -24.388 -5.099  -2.897 2.825  -2.169 H11 OB7 45 
OB7 H12 H12 H  0 1 N N N -22.828 -22.963 -4.895  -4.445 4.563  -1.379 H12 OB7 46 
OB7 H13 H13 H  0 1 N N N -25.317 -26.326 -5.044  -4.272 2.940  2.573  H13 OB7 47 
OB7 H14 H14 H  0 1 N N N -23.422 -27.765 -5.269  -2.731 1.190  1.796  H14 OB7 48 
OB7 H15 H15 H  0 1 N N N -25.077 -22.896 -4.641  -6.243 4.571  1.016  H15 OB7 49 
OB7 H16 H16 H  0 1 N N N -20.190 -30.868 -7.385  3.052  0.608  2.159  H16 OB7 50 
OB7 H17 H17 H  0 1 N N N -21.897 -31.919 -8.695  4.689  2.428  1.899  H17 OB7 51 
OB7 H18 H18 H  0 1 N N N -19.693 -31.072 -12.162 6.414  0.410  -1.442 H18 OB7 52 
OB7 H19 H19 H  0 1 N N N -18.003 -30.018 -10.828 4.785  -1.417 -1.185 H19 OB7 53 
OB7 H20 H20 H  0 1 N N N -16.712 -30.054 -6.584  3.064  -1.672 2.734  H20 OB7 54 
OB7 H21 H21 H  0 1 N N N -18.222 -31.022 -6.474  1.840  -2.748 2.019  H21 OB7 55 
OB7 H22 H22 H  0 1 N N N -16.247 -32.462 -6.711  3.639  -4.109 0.989  H22 OB7 56 
OB7 H23 H23 H  0 1 N N N -17.323 -32.612 -8.141  4.863  -3.033 1.704  H23 OB7 57 
OB7 H24 H24 H  0 1 N N N -15.814 -31.645 -8.251  3.830  -4.030 2.757  H24 OB7 58 
# 
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 
OB7 CL1 C22 SING N N 1  
OB7 C23 C22 DOUB Y N 2  
OB7 C23 C24 SING Y N 3  
OB7 C22 C21 SING Y N 4  
OB7 C24 C19 DOUB Y N 5  
OB7 O05 S01 DOUB N N 6  
OB7 C21 C20 DOUB Y N 7  
OB7 C19 C20 SING Y N 8  
OB7 C19 N01 SING N N 9  
OB7 N01 S01 SING N N 10 
OB7 N01 C25 SING N N 11 
OB7 S01 O04 DOUB N N 12 
OB7 S01 C11 SING N N 13 
OB7 C10 C11 SING N N 14 
OB7 C10 C09 SING N N 15 
OB7 C26 C25 SING N N 16 
OB7 C11 C12 SING N N 17 
OB7 C09 O03 SING N N 18 
OB7 C09 C08 SING N N 19 
OB7 O03 C12 SING N N 20 
OB7 C12 C07 SING N N 21 
OB7 C08 C13 SING N N 22 
OB7 C08 C07 DOUB N N 23 
OB7 C13 C18 DOUB Y N 24 
OB7 C13 C14 SING Y N 25 
OB7 C18 C17 SING Y N 26 
OB7 C14 C15 DOUB Y N 27 
OB7 C17 C16 DOUB Y N 28 
OB7 C15 C16 SING Y N 29 
OB7 C16 O02 SING N N 30 
OB7 C07 C04 SING N N 31 
OB7 C04 C05 DOUB Y N 32 
OB7 C04 C03 SING Y N 33 
OB7 C05 C06 SING Y N 34 
OB7 C06 C01 DOUB Y N 35 
OB7 C03 C02 DOUB Y N 36 
OB7 C02 C01 SING Y N 37 
OB7 C01 O01 SING N N 38 
OB7 C02 H1  SING N N 39 
OB7 C03 H2  SING N N 40 
OB7 C05 H3  SING N N 41 
OB7 C06 H4  SING N N 42 
OB7 O01 H5  SING N N 43 
OB7 C09 H6  SING N N 44 
OB7 C10 H7  SING N N 45 
OB7 C10 H8  SING N N 46 
OB7 C11 H9  SING N N 47 
OB7 C12 H10 SING N N 48 
OB7 C14 H11 SING N N 49 
OB7 C15 H12 SING N N 50 
OB7 C17 H13 SING N N 51 
OB7 C18 H14 SING N N 52 
OB7 O02 H15 SING N N 53 
OB7 C20 H16 SING N N 54 
OB7 C21 H17 SING N N 55 
OB7 C23 H18 SING N N 56 
OB7 C24 H19 SING N N 57 
OB7 C25 H20 SING N N 58 
OB7 C25 H21 SING N N 59 
OB7 C26 H22 SING N N 60 
OB7 C26 H23 SING N N 61 
OB7 C26 H24 SING N N 62 
# 
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 
OB7 SMILES           ACDLabs              12.01 "c1(O)ccc(cc1)C3=C(c2ccc(cc2)O)C4OC3C(C4)S(=O)(N(CC)c5ccc(cc5)Cl)=O"                                                                                                                     
OB7 InChI            InChI                1.03  "InChI=1S/C26H24ClNO5S/c1-2-28(19-9-7-18(27)8-10-19)34(31,32)23-15-22-24(16-3-11-20(29)12-4-16)25(26(23)33-22)17-5-13-21(30)14-6-17/h3-14,22-23,26,29-30H,2,15H2,1H3/t22-,23+,26+/m1/s1" 
OB7 InChIKey         InChI                1.03  NQOVQKVPQWLWNF-UMFSSWHCSA-N                                                                                                                                                              
OB7 SMILES_CANONICAL CACTVS               3.385 "CCN(c1ccc(Cl)cc1)[S](=O)(=O)[C@H]2C[C@H]3O[C@@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5"                                                                                                          
OB7 SMILES           CACTVS               3.385 "CCN(c1ccc(Cl)cc1)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5"                                                                                                              
OB7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN(c1ccc(cc1)Cl)S(=O)(=O)[C@H]2C[C@@H]3C(=C([C@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O"                                                                                                          
OB7 SMILES           "OpenEye OEToolkits" 1.9.2 "CCN(c1ccc(cc1)Cl)S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)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 
OB7 "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2S,4R)-N-(4-chlorophenyl)-N-ethyl-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide" 
OB7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1R,4R,5S)-N-(4-chlorophenyl)-N-ethyl-2,3-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene-5-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OB7 "Create component" 2015-05-28 RCSB 
OB7 "Initial release"  2016-06-01 RCSB 
# 
