data_KGY
# 
_chem_comp.id                                    KGY 
_chem_comp.name                                  4-({[4-(BUT-2-YN-1-YLOXY)PHENYL]SULFONYL}METHYL)-1-[(3,5-DIMETHYLISOXAZOL-4-YL)SULFONYL]-N-HYDROXYPIPERIDINE-4-CARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H27 N3 O8 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-08-23 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        525.595 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KGY 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2I47 
_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 
KGY S1   S1   S 0 1 N N N 19.615 64.416 8.456  5.975  2.597  0.627  S1   KGY 1  
KGY C2   C2   C 0 1 Y N N 18.836 62.909 8.680  6.938  1.886  -0.671 C2   KGY 2  
KGY O3   O3   O 0 1 N N N 19.304 65.195 9.614  6.602  2.251  1.884  O3   KGY 3  
KGY O4   O4   O 0 1 N N N 19.239 65.024 7.196  5.708  3.976  0.280  O4   KGY 4  
KGY C5   C5   C 0 1 Y N N 17.909 62.275 7.853  6.621  1.879  -1.999 C5   KGY 5  
KGY C6   C6   C 0 1 Y N N 19.033 62.060 9.778  8.102  1.261  -0.518 C6   KGY 6  
KGY N7   N7   N 0 1 Y N N 17.587 61.099 8.463  7.575  1.255  -2.696 N7   KGY 7  
KGY C8   C8   C 0 1 N N N 17.337 62.707 6.573  5.451  2.432  -2.702 C8   KGY 8  
KGY O9   O9   O 0 1 Y N N 18.248 60.978 9.591  8.514  0.864  -1.749 O9   KGY 9  
KGY C10  C10  C 0 1 N N N 19.897 62.215 10.962 8.987  0.924  0.605  C10  KGY 10 
KGY N11  N11  N 0 1 N N N 21.206 64.014 8.391  4.530  1.691  0.456  N11  KGY 11 
KGY C12  C12  C 0 1 N N N 22.138 64.440 9.435  4.679  0.217  0.622  C12  KGY 12 
KGY C13  C13  C 0 1 N N N 23.326 65.206 8.825  3.428  -0.487 0.104  C13  KGY 13 
KGY C14  C14  C 0 1 N N N 23.983 64.520 7.587  2.135  0.020  0.770  C14  KGY 14 
KGY C15  C15  C 0 1 N N N 22.926 63.926 6.588  2.078  1.557  0.691  C15  KGY 15 
KGY C16  C16  C 0 1 N N N 21.735 63.221 7.271  3.353  2.226  1.199  C16  KGY 16 
KGY C17  C17  C 0 1 N N N 24.965 63.447 8.114  2.013  -0.477 2.216  C17  KGY 17 
KGY C18  C18  C 0 1 N N N 24.800 65.651 6.980  0.957  -0.541 0.015  C18  KGY 18 
KGY O19  O19  O 0 1 N N N 25.733 63.725 9.029  1.043  -0.186 2.913  O19  KGY 19 
KGY N20  N20  N 0 1 N N N 24.920 62.245 7.506  3.068  -1.258 2.606  N20  KGY 20 
KGY S21  S21  S 0 1 N N N 25.607 65.572 5.413  0.978  -2.296 0.039  S21  KGY 21 
KGY O22  O22  O 0 1 N N N 25.692 66.940 5.003  0.767  -2.756 1.404  O22  KGY 22 
KGY O23  O23  O 0 1 N N N 24.845 64.710 4.554  2.145  -2.747 -0.705 O23  KGY 23 
KGY C24  C24  C 0 1 Y N N 27.276 64.997 5.512  -0.460 -2.764 -0.883 C24  KGY 24 
KGY C25  C25  C 0 1 Y N N 27.663 63.812 4.805  -0.353 -2.948 -2.250 C25  KGY 25 
KGY C26  C26  C 0 1 Y N N 29.019 63.376 4.871  -1.486 -3.315 -2.976 C26  KGY 26 
KGY C27  C27  C 0 1 Y N N 29.965 64.117 5.645  -2.706 -3.491 -2.323 C27  KGY 27 
KGY C28  C28  C 0 1 Y N N 29.560 65.309 6.362  -2.793 -3.301 -0.944 C28  KGY 28 
KGY C29  C29  C 0 1 Y N N 28.208 65.746 6.297  -1.660 -2.934 -0.218 C29  KGY 29 
KGY O30  O30  O 0 1 N N N 31.289 63.624 5.652  -3.811 -3.849 -3.032 O30  KGY 30 
KGY C31  C31  C 0 1 N N N 32.394 64.568 5.608  -3.882 -3.413 -4.389 C31  KGY 31 
KGY C32  C32  C 0 1 N N N 32.531 65.218 4.286  -5.281 -3.248 -4.782 C32  KGY 32 
KGY C33  C33  C 0 1 N N N 32.624 65.785 3.229  -6.429 -3.111 -5.106 C33  KGY 33 
KGY C34  C34  C 0 1 N N N 32.782 66.427 1.937  -7.827 -2.946 -5.502 C34  KGY 34 
KGY O35  O35  O 0 1 N N N 25.750 61.232 7.891  3.008  -1.753 3.916  O35  KGY 35 
KGY H81  1H8  H 0 1 N N N 16.247 62.815 6.676  4.678  1.660  -2.861 H81  KGY 36 
KGY H82  2H8  H 0 1 N N N 17.775 63.673 6.283  4.983  3.262  -2.145 H82  KGY 37 
KGY H83  3H8  H 0 1 N N N 17.560 61.956 5.800  5.716  2.844  -3.692 H83  KGY 38 
KGY H101 1H10 H 0 0 N N N 20.950 62.254 10.646 9.592  1.794  0.917  H101 KGY 39 
KGY H102 2H10 H 0 0 N N N 19.637 63.147 11.486 8.427  0.577  1.493  H102 KGY 40 
KGY H103 3H10 H 0 0 N N N 19.749 61.360 11.638 9.689  0.107  0.357  H103 KGY 41 
KGY H121 1H12 H 0 0 N N N 21.610 65.098 10.141 4.853  -0.020 1.677  H121 KGY 42 
KGY H122 2H12 H 0 0 N N N 22.520 63.548 9.954  5.545  -0.126 0.045  H122 KGY 43 
KGY H131 1H13 H 0 0 N N N 24.098 65.302 9.603  3.364  -0.331 -0.982 H131 KGY 44 
KGY H132 2H13 H 0 0 N N N 22.928 66.169 8.473  3.538  -1.567 0.263  H132 KGY 45 
KGY H151 1H15 H 0 0 N N N 23.438 63.187 5.954  1.225  1.935  1.270  H151 KGY 46 
KGY H152 2H15 H 0 0 N N N 22.512 64.773 6.021  1.915  1.863  -0.352 H152 KGY 47 
KGY H161 1H16 H 0 0 N N N 20.935 63.079 6.529  3.278  3.306  1.031  H161 KGY 48 
KGY H162 2H16 H 0 0 N N N 22.086 62.256 7.666  3.484  2.054  2.273  H162 KGY 49 
KGY H181 1H18 H 0 0 N N N 25.609 65.831 7.703  0.995  -0.218 -1.022 H181 KGY 50 
KGY H182 2H18 H 0 0 N N N 24.017 66.397 6.780  0.031  -0.209 0.475  H182 KGY 51 
KGY HN20 HN20 H 0 0 N N N 24.269 62.093 6.762  3.843  -1.466 1.986  HN20 KGY 52 
KGY H25  H25  H 0 1 N N N 26.937 63.257 4.230  0.593  -2.814 -2.768 H25  KGY 53 
KGY H26  H26  H 0 1 N N N 29.330 62.489 4.338  -1.411 -3.462 -4.050 H26  KGY 54 
KGY H28  H28  H 0 1 N N N 30.282 65.863 6.943  -3.741 -3.437 -0.431 H28  KGY 55 
KGY H29  H29  H 0 1 N N N 27.890 66.629 6.832  -1.740 -2.787 0.856  H29  KGY 56 
KGY H311 1H31 H 0 0 N N N 33.325 64.025 5.828  -3.340 -2.466 -4.478 H311 KGY 57 
KGY H312 2H31 H 0 0 N N N 32.194 65.355 6.350  -3.388 -4.159 -5.019 H312 KGY 58 
KGY H341 1H34 H 0 0 N N N 32.822 67.518 2.072  -7.912 -2.811 -6.584 H341 KGY 59 
KGY H342 2H34 H 0 0 N N N 33.715 66.081 1.468  -8.268 -2.072 -5.014 H342 KGY 60 
KGY H343 3H34 H 0 0 N N N 31.929 66.168 1.293  -8.417 -3.824 -5.222 H343 KGY 61 
KGY HO35 HO35 H 0 0 N N N 25.943 60.679 7.143  3.401  -2.633 3.789  HO35 KGY 62 
# 
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 
KGY S1  O4   DOUB N N 1  
KGY S1  N11  SING N N 2  
KGY S1  C2   SING N N 3  
KGY S1  O3   DOUB N N 4  
KGY C2  C5   SING Y N 5  
KGY C2  C6   DOUB Y N 6  
KGY C5  C8   SING N N 7  
KGY C5  N7   DOUB Y N 8  
KGY C6  O9   SING Y N 9  
KGY C6  C10  SING N N 10 
KGY N7  O9   SING Y N 11 
KGY C8  H81  SING N N 12 
KGY C8  H82  SING N N 13 
KGY C8  H83  SING N N 14 
KGY C10 H101 SING N N 15 
KGY C10 H102 SING N N 16 
KGY C10 H103 SING N N 17 
KGY N11 C16  SING N N 18 
KGY N11 C12  SING N N 19 
KGY C12 C13  SING N N 20 
KGY C12 H121 SING N N 21 
KGY C12 H122 SING N N 22 
KGY C13 C14  SING N N 23 
KGY C13 H131 SING N N 24 
KGY C13 H132 SING N N 25 
KGY C14 C15  SING N N 26 
KGY C14 C18  SING N N 27 
KGY C14 C17  SING N N 28 
KGY C15 C16  SING N N 29 
KGY C15 H151 SING N N 30 
KGY C15 H152 SING N N 31 
KGY C16 H161 SING N N 32 
KGY C16 H162 SING N N 33 
KGY C17 N20  SING N N 34 
KGY C17 O19  DOUB N N 35 
KGY C18 S21  SING N N 36 
KGY C18 H181 SING N N 37 
KGY C18 H182 SING N N 38 
KGY N20 O35  SING N N 39 
KGY N20 HN20 SING N N 40 
KGY S21 O23  DOUB N N 41 
KGY S21 O22  DOUB N N 42 
KGY S21 C24  SING N N 43 
KGY C24 C25  SING Y N 44 
KGY C24 C29  DOUB Y N 45 
KGY C25 C26  DOUB Y N 46 
KGY C25 H25  SING N N 47 
KGY C26 C27  SING Y N 48 
KGY C26 H26  SING N N 49 
KGY C27 O30  SING N N 50 
KGY C27 C28  DOUB Y N 51 
KGY C28 C29  SING Y N 52 
KGY C28 H28  SING N N 53 
KGY C29 H29  SING N N 54 
KGY O30 C31  SING N N 55 
KGY C31 C32  SING N N 56 
KGY C31 H311 SING N N 57 
KGY C31 H312 SING N N 58 
KGY C32 C33  TRIP N N 59 
KGY C33 C34  SING N N 60 
KGY C34 H341 SING N N 61 
KGY C34 H342 SING N N 62 
KGY C34 H343 SING N N 63 
KGY O35 HO35 SING N N 64 
# 
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 
KGY SMILES           ACDLabs              10.04 O=S(=O)(c1c(onc1C)C)N3CCC(C(=O)NO)(CS(=O)(=O)c2ccc(OCC#CC)cc2)CC3                                                                                                      
KGY InChI            InChI                1.02b InChI=1/C22H27N3O8S2/c1-4-5-14-32-18-6-8-19(9-7-18)34(28,29)15-22(21(26)23-27)10-12-25(13-11-22)35(30,31)20-16(2)24-33-17(20)3/h6-9,27H,10-15H2,1-3H3,(H,23,26)/f/h23H 
KGY InChIKey         InChI                1.02b BIGQJQKSDHOEOM-MPIMZMORCO                                                                                                                                              
KGY SMILES_CANONICAL CACTVS               3.341 CC#CCOc1ccc(cc1)[S](=O)(=O)CC2(CCN(CC2)[S](=O)(=O)c3c(C)onc3C)C(=O)NO                                                                                                  
KGY SMILES           CACTVS               3.341 CC#CCOc1ccc(cc1)[S](=O)(=O)CC2(CCN(CC2)[S](=O)(=O)c3c(C)onc3C)C(=O)NO                                                                                                  
KGY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC#CCOc1ccc(cc1)S(=O)(=O)CC2(CCN(CC2)S(=O)(=O)c3c(noc3C)C)C(=O)NO                                                                                                      
KGY SMILES           "OpenEye OEToolkits" 1.5.0 CC#CCOc1ccc(cc1)S(=O)(=O)CC2(CCN(CC2)S(=O)(=O)c3c(noc3C)C)C(=O)NO                                                                                                      
# 
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 
KGY "SYSTEMATIC NAME" ACDLabs              10.04 4-({[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}methyl)-1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-N-hydroxypiperidine-4-carboxamide 
KGY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[(4-but-2-ynoxyphenyl)sulfonylmethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-hydroxy-piperidine-4-carboxamide      
# 
