data_HYY
# 
_chem_comp.id                                    HYY 
_chem_comp.name                                  "N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](propyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H28 Cl2 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-07-30 
_chem_comp.pdbx_modified_date                    2019-01-25 
_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                        475.429 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HYY 
_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        6E7T 
_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 
HYY C01 C1  C  0 1 Y N N -3.848  -76.126 33.216 6.301  -0.956 -0.393 C01  HYY 1  
HYY C02 C2  C  0 1 Y N N -2.870  -77.118 33.189 7.413  -0.300 -0.887 C02  HYY 2  
HYY C03 C3  C  0 1 Y N N -3.235  -78.454 32.933 7.684  0.997  -0.489 C03  HYY 3  
HYY C04 C4  C  0 1 Y N N -4.591  -78.788 32.701 6.840  1.637  0.403  C04  HYY 4  
HYY C05 C5  C  0 1 Y N N -5.571  -77.802 32.749 5.728  0.979  0.896  C05  HYY 5  
HYY C06 C6  C  0 1 Y N N -5.205  -76.463 33.013 5.457  -0.315 0.494  C06  HYY 6  
HYY C07 C7  C  0 1 N N N -6.276  -75.370 33.089 4.245  -1.032 1.032  C07  HYY 7  
HYY C08 C8  C  0 1 N N N -5.876  -74.240 34.018 3.048  -0.768 0.116  C08  HYY 8  
HYY N09 N1  N  0 1 N N N -6.848  -73.107 33.913 1.885  -1.524 0.599  N09  HYY 9  
HYY C10 C9  C  0 1 N N N -6.383  -72.018 34.678 2.112  -2.971 0.482  C10  HYY 10 
HYY C11 C10 C  0 1 N N N -6.829  -70.619 34.006 2.245  -3.348 -0.995 C11  HYY 11 
HYY C12 C11 C  0 1 N N N -6.141  -69.428 34.641 2.437  -4.861 -1.120 C12  HYY 12 
HYY C13 C12 C  0 1 N N N -8.156  -73.541 34.416 0.664  -1.123 -0.112 C13  HYY 13 
HYY C14 C13 C  0 1 N N S -9.008  -74.096 33.274 -0.562 -1.575 0.685  C14  HYY 14 
HYY C15 C14 C  0 1 N N N -10.488 -73.711 33.498 -1.827 -1.006 0.041  C15  HYY 15 
HYY O16 O1  O  0 1 N N N -11.265 -74.363 32.486 -2.960 -1.330 0.849  O16  HYY 16 
HYY C17 C15 C  0 1 Y N N -12.630 -73.910 32.417 -4.173 -0.894 0.415  C17  HYY 17 
HYY C18 C16 C  0 1 Y N N -13.458 -74.329 31.367 -4.269 -0.175 -0.767 C18  HYY 18 
HYY C19 C17 C  0 1 Y N N -14.825 -73.869 31.301 -5.500 0.268  -1.209 C19  HYY 19 
HYY C20 C18 C  0 1 Y N N -15.279 -73.001 32.216 -6.643 -0.007 -0.469 C20  HYY 20 
HYY C21 C19 C  0 1 Y N N -14.455 -72.614 33.297 -6.546 -0.727 0.714  C21  HYY 21 
HYY C22 C20 C  0 1 Y N N -13.107 -73.069 33.364 -5.315 -1.174 1.151  C22  HYY 22 
HYY N23 N2  N  0 1 N N N -16.683 -72.582 32.191 -7.891 0.442  -0.916 N23  HYY 23 
HYY S24 S1  S  0 1 N N N -17.787 -73.317 33.224 -8.623 1.728  -0.173 S24  HYY 24 
HYY C25 C21 C  0 1 N N N -17.364 -72.954 34.941 -7.454 3.099  -0.386 C25  HYY 25 
HYY O26 O2  O  0 1 N N N -19.140 -72.910 32.927 -9.799 1.952  -0.938 O26  HYY 26 
HYY O27 O3  O  0 1 N N N -17.846 -74.721 32.987 -8.699 1.346  1.194  O27  HYY 27 
HYY O28 O4  O  0 1 N N N -8.576  -73.566 32.065 -0.629 -3.003 0.686  O28  HYY 28 
HYY CL1 CL1 CL 0 0 N N N -5.038  -80.494 32.386 7.183  3.262  0.908  CL29 HYY 29 
HYY CL2 CL2 CL 0 0 N N N -1.996  -79.736 32.911 9.080  1.821  -1.109 CL30 HYY 30 
HYY H1  H1  H  0 1 N N N -3.568  -75.098 33.392 6.090  -1.969 -0.703 H1   HYY 31 
HYY H2  H2  H  0 1 N N N -1.835  -76.863 33.364 8.071  -0.800 -1.582 H2   HYY 32 
HYY H3  H3  H  0 1 N N N -6.607  -78.059 32.585 5.070  1.478  1.592  H3   HYY 33 
HYY H4  H4  H  0 1 N N N -6.436  -74.960 32.081 4.444  -2.103 1.070  H4   HYY 34 
HYY H5  H5  H  0 1 N N N -7.212  -75.816 33.456 4.022  -0.667 2.034  H5   HYY 35 
HYY H6  H6  H  0 1 N N N -5.862  -74.610 35.054 2.816  0.297  0.119  H6   HYY 36 
HYY H7  H7  H  0 1 N N N -4.873  -73.883 33.743 3.291  -1.084 -0.899 H7   HYY 37 
HYY H9  H9  H  0 1 N N N -6.804  -72.082 35.692 3.027  -3.240 1.009  H9   HYY 38 
HYY H10 H10 H  0 1 N N N -5.285  -72.058 34.734 1.270  -3.507 0.919  H10  HYY 39 
HYY H11 H11 H  0 1 N N N -7.917  -70.502 34.122 1.342  -3.051 -1.529 H11  HYY 40 
HYY H12 H12 H  0 1 N N N -6.575  -70.644 32.936 3.106  -2.836 -1.425 H12  HYY 41 
HYY H13 H13 H  0 1 N N N -6.478  -68.504 34.149 2.531  -5.129 -2.172 H13  HYY 42 
HYY H14 H14 H  0 1 N N N -6.393  -69.387 35.711 3.339  -5.158 -0.586 H14  HYY 43 
HYY H15 H15 H  0 1 N N N -5.052  -69.529 34.525 1.576  -5.373 -0.691 H15  HYY 44 
HYY H16 H16 H  0 1 N N N -8.673  -72.683 34.870 0.646  -0.039 -0.221 H16  HYY 45 
HYY H17 H17 H  0 1 N N N -8.011  -74.325 35.174 0.648  -1.588 -1.098 H17  HYY 46 
HYY H18 H18 H  0 1 N N N -8.927  -75.193 33.271 -0.482 -1.214 1.710  H18  HYY 47 
HYY H19 H19 H  0 1 N N N -10.608 -72.620 33.418 -1.737 0.078  -0.041 H19  HYY 48 
HYY H20 H20 H  0 1 N N N -10.815 -74.044 34.494 -1.954 -1.436 -0.953 H20  HYY 49 
HYY H21 H21 H  0 1 N N N -13.074 -74.995 30.608 -3.380 0.039  -1.342 H21  HYY 50 
HYY H22 H22 H  0 1 N N N -15.479 -74.223 30.518 -5.575 0.828  -2.129 H22  HYY 51 
HYY H23 H23 H  0 1 N N N -14.848 -71.973 34.073 -7.434 -0.942 1.290  H23  HYY 52 
HYY H24 H24 H  0 1 N N N -12.466 -72.743 34.170 -5.240 -1.738 2.069  H24  HYY 53 
HYY H25 H25 H  0 1 N N N -16.698 -71.604 32.398 -8.327 -0.001 -1.661 H25  HYY 54 
HYY H26 H26 H  0 1 N N N -18.091 -73.439 35.609 -7.362 3.336  -1.446 H26  HYY 55 
HYY H27 H27 H  0 1 N N N -16.356 -73.336 35.159 -7.819 3.974  0.152  H27  HYY 56 
HYY H28 H28 H  0 1 N N N -17.387 -71.866 35.102 -6.480 2.810  0.007  H28  HYY 57 
HYY H29 H29 H  0 1 N N N -7.666  -73.800 31.923 -0.702 -3.394 -0.195 H29  HYY 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 
HYY C19 C18 DOUB Y N 1  
HYY C19 C20 SING Y N 2  
HYY C18 C17 SING Y N 3  
HYY O28 C14 SING N N 4  
HYY N23 C20 SING N N 5  
HYY N23 S24 SING N N 6  
HYY C20 C21 DOUB Y N 7  
HYY CL1 C04 SING N N 8  
HYY C17 O16 SING N N 9  
HYY C17 C22 DOUB Y N 10 
HYY O16 C15 SING N N 11 
HYY C04 C05 DOUB Y N 12 
HYY C04 C03 SING Y N 13 
HYY C05 C06 SING Y N 14 
HYY CL2 C03 SING N N 15 
HYY O26 S24 DOUB N N 16 
HYY C03 C02 DOUB Y N 17 
HYY O27 S24 DOUB N N 18 
HYY C06 C07 SING N N 19 
HYY C06 C01 DOUB Y N 20 
HYY C07 C08 SING N N 21 
HYY C02 C01 SING Y N 22 
HYY S24 C25 SING N N 23 
HYY C14 C15 SING N N 24 
HYY C14 C13 SING N N 25 
HYY C21 C22 SING Y N 26 
HYY N09 C08 SING N N 27 
HYY N09 C13 SING N N 28 
HYY N09 C10 SING N N 29 
HYY C11 C12 SING N N 30 
HYY C11 C10 SING N N 31 
HYY C01 H1  SING N N 32 
HYY C02 H2  SING N N 33 
HYY C05 H3  SING N N 34 
HYY C07 H4  SING N N 35 
HYY C07 H5  SING N N 36 
HYY C08 H6  SING N N 37 
HYY C08 H7  SING N N 38 
HYY C10 H9  SING N N 39 
HYY C10 H10 SING N N 40 
HYY C11 H11 SING N N 41 
HYY C11 H12 SING N N 42 
HYY C12 H13 SING N N 43 
HYY C12 H14 SING N N 44 
HYY C12 H15 SING N N 45 
HYY C13 H16 SING N N 46 
HYY C13 H17 SING N N 47 
HYY C14 H18 SING N N 48 
HYY C15 H19 SING N N 49 
HYY C15 H20 SING N N 50 
HYY C18 H21 SING N N 51 
HYY C19 H22 SING N N 52 
HYY C21 H23 SING N N 53 
HYY C22 H24 SING N N 54 
HYY N23 H25 SING N N 55 
HYY C25 H26 SING N N 56 
HYY C25 H27 SING N N 57 
HYY C25 H28 SING N N 58 
HYY O28 H29 SING N N 59 
# 
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 
HYY SMILES           ACDLabs              12.01 "c1cc(c(cc1CCN(CC(COc2ccc(cc2)NS(C)(=O)=O)O)CCC)Cl)Cl"                                                                                                               
HYY InChI            InChI                1.03  "InChI=1S/C21H28Cl2N2O4S/c1-3-11-25(12-10-16-4-9-20(22)21(23)13-16)14-18(26)15-29-19-7-5-17(6-8-19)24-30(2,27)28/h4-9,13,18,24,26H,3,10-12,14-15H2,1-2H3/t18-/m0/s1" 
HYY InChIKey         InChI                1.03  GTHAOZQJYKITBT-SFHVURJKSA-N                                                                                                                                          
HYY SMILES_CANONICAL CACTVS               3.385 "CCCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(N[S](C)(=O)=O)cc2"                                                                                                         
HYY SMILES           CACTVS               3.385 "CCCN(CCc1ccc(Cl)c(Cl)c1)C[CH](O)COc2ccc(N[S](C)(=O)=O)cc2"                                                                                                          
HYY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCN(CCc1ccc(c(c1)Cl)Cl)C[C@@H](COc2ccc(cc2)NS(=O)(=O)C)O"                                                                                                          
HYY SMILES           "OpenEye OEToolkits" 2.0.6 "CCCN(CCc1ccc(c(c1)Cl)Cl)CC(COc2ccc(cc2)NS(=O)(=O)C)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 
HYY "SYSTEMATIC NAME" ACDLabs              12.01 "N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](propyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide"       
HYY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-[(2~{S})-3-[2-(3,4-dichlorophenyl)ethyl-propyl-amino]-2-oxidanyl-propoxy]phenyl]methanesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
HYY "Create component" 2018-07-30 RCSB 
HYY "Initial release"  2019-01-30 RCSB 
# 
